 vasp.5.3.5 31Mar14 (build Feb 15 2017 00:18:04) complex                        
  
 executed on             LinuxIFC date 2017.08.09  19:18:11
 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 Conjugate-Gradient 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  0.348  0.088  0.021- 109 1.55  90 2.37  79 2.55
   2  0.355  0.091  0.355- 110 1.55  88 2.37  80 2.55
   3  0.344  0.085  0.689- 111 1.55  89 2.37  81 2.50
   4  0.656  0.915  0.311- 112 1.55  86 2.37  82 2.50
   5  0.645  0.909  0.645- 113 1.55  87 2.36  83 2.55
   6  0.652  0.912  0.979- 114 1.55  85 2.37  84 2.55
   7  0.917  0.252  0.025- 115 1.55  96 2.37  85 2.51
   8  0.910  0.262  0.355- 116 1.55  94 2.35  86 2.53
   9  0.921  0.252  0.691- 117 1.55  95 2.37  87 2.46
  10  0.079  0.748  0.309- 118 1.55  92 2.37  88 2.46
  11  0.090  0.738  0.645- 119 1.55  93 2.35  89 2.52
  12  0.083  0.748  0.975- 120 1.55  91 2.37  90 2.51
  13  0.738  0.654  0.022- 121 1.55  84 2.37  91 2.53
  14  0.735  0.647  0.355- 122 1.55  82 2.36  92 2.55
  15  0.742  0.661  0.690- 123 1.55  83 2.37  93 2.49
  16  0.258  0.339  0.310- 124 1.55  80 2.37  94 2.49
  17  0.265  0.353  0.645- 125 1.55  81 2.36  95 2.55
  18  0.262  0.346  0.978- 126 1.55  79 2.37  96 2.53
  19  0.652  0.912  0.190- 112 1.55  85 2.32  82 2.51
  20  0.671  0.922  0.525- 113 1.55  86 2.36  83 2.44
  21  0.667  0.921  0.858- 114 1.55  87 2.37  84 2.45
  22  0.333  0.078  0.142- 109 1.55  88 2.37  79 2.45
  23  0.330  0.078  0.475- 110 1.55  89 2.36  80 2.44
  24  0.349  0.088  0.810- 111 1.55  90 2.32  81 2.51
  25  0.087  0.737  0.188- 118 1.55  91 2.36  88 2.55
  26  0.082  0.744  0.524- 119 1.55  92 2.38  89 2.46
  27  0.089  0.737  0.855- 120 1.56  93 2.37  90 2.54
  28  0.911  0.263  0.145- 115 1.56  94 2.37  85 2.54
  29  0.919  0.256  0.476- 116 1.55  95 2.38  86 2.46
  30  0.913  0.263  0.812- 117 1.55  96 2.36  87 2.55
  31  0.258  0.347  0.189- 124 1.55  79 2.34  94 2.51
  32  0.253  0.334  0.524- 125 1.55  80 2.37  95 2.45
  33  0.253  0.335  0.857- 126 1.55  81 2.38  96 2.46
  34  0.747  0.665  0.143- 121 1.55  82 2.38  91 2.46
  35  0.747  0.666  0.476- 122 1.55  83 2.37  92 2.45
  36  0.742  0.653  0.811- 123 1.55  84 2.34  93 2.51
  37  0.155  0.485  0.084- 115 1.55 106 2.42  99 2.44
  38  0.155  0.486  0.416- 116 1.55 107 2.41  97 2.42
  39  0.155  0.488  0.750- 117 1.55 108 2.38  98 2.45
  40  0.845  0.512  0.250- 118 1.55 103 2.38 100 2.45
  41  0.845  0.514  0.584- 119 1.55 104 2.41 101 2.42
  42  0.845  0.515  0.916- 120 1.55 105 2.42 102 2.44
  43  0.512  0.667  0.084- 121 1.55  99 2.41 106 2.44
  44  0.513  0.668  0.417- 122 1.55  97 2.40 107 2.42
  45  0.513  0.668  0.752- 123 1.55 108 2.43  98 2.45
  46  0.487  0.332  0.248- 124 1.55 103 2.43 100 2.45
  47  0.487  0.332  0.583- 125 1.55 101 2.40 104 2.42
  48  0.488  0.333  0.916- 126 1.55 102 2.41 105 2.44
  49  0.334  0.845  0.082- 109 1.55  99 2.41 106 2.45
  50  0.330  0.844  0.415- 110 1.55  97 2.40 107 2.43
  51  0.335  0.846  0.749- 111 1.55 108 2.41  98 2.43
  52  0.665  0.154  0.251- 112 1.55 103 2.41 100 2.43
  53  0.670  0.156  0.585- 113 1.55 101 2.40 104 2.43
  54  0.666  0.155  0.918- 114 1.55 102 2.41 105 2.45
  55  0.587  0.126  0.085- 109 1.56  85 2.35 103 2.43 102 2.49
  56  0.587  0.123  0.421- 110 1.56  86 2.39 104 2.43 100 2.53
  57  0.591  0.125  0.749- 111 1.56  87 2.37 101 2.45 105 2.47
  58  0.409  0.875  0.251- 112 1.56  88 2.37  97 2.45 106 2.47
  59  0.413  0.877  0.579- 113 1.56  89 2.39 107 2.43  98 2.53
  60  0.413  0.874  0.915- 114 1.56  90 2.35 108 2.43  99 2.49
  61  0.877  0.465  0.080- 115 1.56  91 2.39 102 2.44 103 2.49
  62  0.877  0.466  0.419- 116 1.56  92 2.39 104 2.44 100 2.51
  63  0.875  0.462  0.747- 117 1.56  93 2.37 101 2.43 105 2.48
  64  0.125  0.538  0.253- 118 1.56  94 2.37  97 2.43 106 2.48
  65  0.123  0.534  0.581- 119 1.56  95 2.39 107 2.44  98 2.51
  66  0.123  0.535  0.920- 120 1.56  96 2.39  99 2.44 108 2.49
  67  0.539  0.413  0.086- 121 1.56  79 2.35 103 2.45 102 2.46
  68  0.535  0.411  0.421- 122 1.56  80 2.39 104 2.44 100 2.50
  69  0.536  0.412  0.749- 123 1.56  81 2.37 101 2.44 105 2.48
  70  0.464  0.588  0.251- 124 1.56  82 2.37  97 2.44 106 2.48
  71  0.465  0.589  0.579- 125 1.56  83 2.39 107 2.44  98 2.50
  72  0.461  0.587  0.914- 126 1.56  84 2.35 108 2.45  99 2.46
  73  0.999  0.005  0.077- 130 1.02  91 2.42  79 2.43  85 2.43
  74  0.999  0.000  0.399- 131 0.98  92 2.39  86 2.39  80 2.39
  75  0.002  0.999  0.762- 132 0.98  81 2.40  93 2.41  87 2.41
  76  0.999  0.001  0.238- 127 0.98  82 2.40  94 2.41  88 2.41
  77  0.001  1.000  0.601- 128 0.98  95 2.39  89 2.39  83 2.39
  78  0.001  0.995  0.923- 129 1.02  96 2.42  84 2.43  90 2.43
  79  0.256  0.255  0.085-  31 2.34  67 2.35  18 2.37  73 2.43  22 2.45   1 2.55
  80  0.247  0.247  0.417-  32 2.37  16 2.37  68 2.39  74 2.39  23 2.44   2 2.55
  81  0.251  0.250  0.749-  17 2.36  69 2.37  33 2.38  75 2.40   3 2.50  24 2.51
  82  0.749  0.750  0.251-  14 2.36  70 2.37  34 2.38  76 2.40   4 2.50  19 2.51
  83  0.753  0.753  0.583-  35 2.37  15 2.37  71 2.39  77 2.39  20 2.44   5 2.55
  84  0.745  0.745  0.915-  36 2.34  72 2.35  13 2.37  78 2.43  21 2.45   6 2.55
  85  0.741  0.997  0.086-  19 2.32  55 2.35   6 2.37  73 2.43   7 2.51  28 2.54
  86  0.753  0.001  0.417-  20 2.36   4 2.37  56 2.39  74 2.39  29 2.46   8 2.53
  87  0.751  0.999  0.750-   5 2.36  21 2.37  57 2.37  75 2.41   9 2.46  30 2.55
  88  0.250  0.001  0.250-   2 2.37  22 2.37  58 2.37  76 2.41  10 2.46  25 2.55
  89  0.247  0.999  0.583-  23 2.36   3 2.37  59 2.39  77 2.39  26 2.46  11 2.52
  90  0.259  0.003  0.914-  24 2.32  60 2.35   1 2.37  78 2.43  12 2.51  27 2.54
  91  0.001  0.753  0.083-  25 2.36  12 2.37  61 2.39  73 2.42  34 2.46  13 2.53
  92  1.000  0.753  0.417-  10 2.37  26 2.38  62 2.39  74 2.39  35 2.45  14 2.55
  93  0.000  0.748  0.749-  11 2.35  27 2.37  63 2.37  75 2.41  15 2.49  36 2.51
  94  1.000  0.252  0.251-   8 2.35  28 2.37  64 2.37  76 2.41  16 2.49  31 2.51
  95  0.000  0.247  0.583-   9 2.37  29 2.38  65 2.39  77 2.39  32 2.45  17 2.55
  96  0.999  0.247  0.917-  30 2.36   7 2.37  66 2.39  78 2.42  33 2.46  18 2.53
  97  0.336  0.667  0.334-  50 2.40  44 2.40  38 2.42  64 2.43  70 2.44  58 2.45
  98  0.336  0.667  0.666-  51 2.43  45 2.45  39 2.45  71 2.50  65 2.51  59 2.53
  99  0.336  0.665  0.000-  43 2.41  49 2.41  66 2.44  37 2.44  72 2.46  60 2.49
 100  0.664  0.333  0.334-  52 2.43  46 2.45  40 2.45  68 2.50  62 2.51  56 2.53
 101  0.664  0.333  0.666-  53 2.40  47 2.40  41 2.42  63 2.43  69 2.44  57 2.45
 102  0.664  0.335  1.000-  48 2.41  54 2.41  61 2.44  42 2.44  67 2.46  55 2.49
 103  0.673  0.335  0.167-  40 2.38  52 2.41  55 2.43  46 2.43  67 2.45  61 2.49
 104  0.670  0.334  0.502-  41 2.41  47 2.42  53 2.43  56 2.43  62 2.44  68 2.44
 105  0.670  0.334  0.833-  42 2.42  48 2.44  54 2.45  57 2.47  63 2.48  69 2.48
 106  0.330  0.666  0.167-  37 2.42  43 2.44  49 2.45  58 2.47  64 2.48  70 2.48
 107  0.331  0.666  0.498-  38 2.41  44 2.42  50 2.43  59 2.43  65 2.44  71 2.44
 108  0.327  0.665  0.833-  39 2.38  51 2.41  60 2.43  45 2.43  72 2.45  66 2.49
 109  0.398  0.030  0.082-  49 1.55  22 1.55   1 1.55  55 1.56
 110  0.399  0.030  0.416-  50 1.55  23 1.55   2 1.55  56 1.56
 111  0.402  0.031  0.749-  51 1.55  24 1.55   3 1.55  57 1.56
 112  0.598  0.969  0.251-  52 1.55  19 1.55   4 1.55  58 1.56
 113  0.602  0.971  0.584-  53 1.55  20 1.55   5 1.55  59 1.56
 114  0.602  0.970  0.918-  54 1.55  21 1.55   6 1.55  60 1.56
 115  0.970  0.369  0.083-  37 1.55   7 1.55  28 1.56  61 1.56
 116  0.970  0.370  0.416-  38 1.55   8 1.55  29 1.55  62 1.56
 117  0.970  0.369  0.750-  39 1.55   9 1.55  30 1.55  63 1.56
 118  0.030  0.631  0.250-  40 1.55  10 1.55  25 1.55  64 1.56
 119  0.030  0.630  0.584-  41 1.55  11 1.55  26 1.55  65 1.56
 120  0.030  0.631  0.917-  42 1.55  12 1.55  27 1.56  66 1.56
 121  0.632  0.602  0.084-  43 1.55  13 1.55  34 1.55  67 1.56
 122  0.630  0.600  0.417-  44 1.55  14 1.55  35 1.55  68 1.56
 123  0.631  0.600  0.750-  45 1.55  36 1.55  15 1.55  69 1.56
 124  0.370  0.400  0.250-  46 1.55  31 1.55  16 1.55  70 1.56
 125  0.370  0.400  0.583-  47 1.55  17 1.55  32 1.55  71 1.56
 126  0.368  0.398  0.916-  48 1.55  18 1.55  33 1.55  72 1.56
 127  0.998  0.004  0.191-  76 0.98
 128  0.001  0.999  0.648-  77 0.98
 129  0.956  0.007  0.966-  78 1.02
 130  0.044  0.993  0.034-  73 1.02
 131  0.999  0.001  0.352-  74 0.98
 132  0.003  0.996  0.809-  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 =    132
   non local maximal  LDIM  =      6   non local SUM 2l+1 LMDIM =     18
   total plane-waves  NPLWV = 573440
   max r-space proj   IRMAX =   7891   max aug-charges    IRDMAX=  16896
   dimension x,y,z NGX =    64 NGY =   64 NGZ =  140
   dimension x,y,z NGXF=   128 NGYF=  128 NGZF=  280
   support grid    NGXF=   128 NGYF=  128 NGZF=  280
   ions per type =              78  30  18   6
 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 =      2    ionic relax: 0-MD 1-quasi-New 2-CG
   NFREE  =      1    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  =  -3.00    Nose mass-parameter (am)
   estimated Nose-frequenzy (Omega)   =  0.10E-29 period in steps =****** mass=  -0.209E-26a.u.
   SCALEE = 1.0000    scale energy and forces
   NPACO  =    256;   APACO  = 16.0  distance and # of slots for P.C.
   PSTRESS=    0.0 pullay stress

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

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

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

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

   TIME   =   0.40     timestep for ELM

  volume/ion in A,a.u.               =      12.41        83.76
  Fermi-wavevector in a.u.,A,eV,Ry     =   1.322625  2.499399 23.801171  1.749337
  Thomas-Fermi vector in A             =   2.452292
 
 Write flags
   LWAVE  =      F    write WAVECAR
   LCHARG =      F    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



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


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


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


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

  length of vectors
     9.552156448  9.552156448 20.734550476     0.120883755  0.120883755  0.048228680


 
 k-points in units of 2pi/SCALE and weight: Automatic mesh                          
   0.00000000  0.00000000  0.00000000       0.250
   0.05234420  0.03022094  0.00000000       0.250
   0.00000000  0.06044188  0.00000000       0.250
   0.05234420  0.09066282  0.00000000       0.250
 
 k-points in reciprocal lattice and weights: Automatic mesh                          
   0.00000000  0.00000000  0.00000000       0.250
   0.50000000  0.00000000  0.00000000       0.250
   0.00000000  0.50000000  0.00000000       0.250
   0.50000000  0.50000000  0.00000000       0.250
 
 position of ions in fractional coordinates (direct lattice) 
   0.34816744  0.08762819  0.02117836
   0.35485355  0.09088702  0.35451578
   0.34371286  0.08480990  0.68902695
   0.65636849  0.91515729  0.31098320
   0.64539397  0.90916177  0.64548360
   0.65197477  0.91238022  0.97881376
   0.91690651  0.25181777  0.02457194
   0.90983316  0.26154309  0.35537142
   0.92123939  0.25241954  0.69132308
   0.07893779  0.74758728  0.30868089
   0.09031203  0.73845627  0.64462771
   0.08318730  0.74820721  0.97542022
   0.73823128  0.65365284  0.02205353
   0.73495288  0.64650280  0.35517926
   0.74249433  0.66143297  0.69018794
   0.25765520  0.33855599  0.30981561
   0.26523405  0.35348667  0.64482270
   0.26188830  0.34634097  0.97794316
   0.65154938  0.91238133  0.19038954
   0.67066513  0.92239367  0.52527577
   0.66740173  0.92147824  0.85820752
   0.33262225  0.07845029  0.14178117
   0.32950530  0.07760614  0.47472228
   0.34865760  0.08765605  0.80962196
   0.08736144  0.73679190  0.18803809
   0.08154892  0.74441067  0.52412936
   0.08905409  0.73725172  0.85479571
   0.91106793  0.26275179  0.14520327
   0.91866281  0.25558151  0.47586890
   0.91276877  0.26319494  0.81196527
   0.25842420  0.34745315  0.18931806
   0.25280424  0.33382727  0.52438919
   0.25276740  0.33527546  0.85716712
   0.74737300  0.66472903  0.14282651
   0.74739230  0.66619749  0.47561241
   0.74171426  0.65250009  0.81068771
   0.15509739  0.48517648  0.08371391
   0.15521353  0.48594702  0.41557630
   0.15515544  0.48784112  0.75047088
   0.84498200  0.51215074  0.24954308
   0.84497469  0.51405255  0.58441450
   0.84502857  0.51482161  0.91628753
   0.51218397  0.66655280  0.08418927
   0.51316139  0.66849457  0.41695738
   0.51283156  0.66771697  0.75167419
   0.48732826  0.33228332  0.24832994
   0.48701919  0.33150622  0.58303926
   0.48795577  0.33346222  0.91581107
   0.33382715  0.84519047  0.08167041
   0.33004595  0.84405883  0.41517698
   0.33478863  0.84605655  0.74942514
   0.66539690  0.15396559  0.25058503
   0.67015963  0.15596584  0.58481824
   0.66626439  0.15478459  0.91831275
   0.58700672  0.12615875  0.08533512
   0.58714659  0.12271366  0.42129849
   0.59110488  0.12525751  0.74868345
   0.40904935  0.87475751  0.25129759
   0.41306426  0.87731009  0.57871918
   0.41307702  0.87381002  0.91468282
   0.87728746  0.46494520  0.08002101
   0.87698559  0.46584353  0.41920408
   0.87489171  0.46187084  0.74659008
   0.12525711  0.53812853  0.25341221
   0.12321821  0.53417008  0.58081017
   0.12284715  0.53507216  0.91998225
   0.53928260  0.41281188  0.08590248
   0.53489431  0.41137381  0.42093232
   0.53632090  0.41160101  0.74906629
   0.46380409  0.58838280  0.25092810
   0.46529880  0.58863811  0.57907914
   0.46083537  0.58718372  0.91409908
   0.99876763  0.00511270  0.07733848
   0.99940836  0.00030412  0.39872591
   0.00154776  0.99885758  0.76187588
   0.99859186  0.00110794  0.23813152
   0.00078140  0.99970098  0.60126309
   0.00134230  0.99492417  0.92263859
   0.25557576  0.25488581  0.08478971
   0.24729881  0.24711885  0.41691280
   0.25068256  0.25028077  0.74930577
   0.74943451  0.74969780  0.25069978
   0.75288518  0.75291382  0.58308893
   0.74454128  0.74509569  0.91520603
   0.74085522  0.99676537  0.08611697
   0.75267404  0.00081396  0.41748138
   0.75050926  0.99883960  0.75016038
   0.24963816  0.00114875  0.24984778
   0.24749122  0.99916155  0.58252229
   0.25927594  0.00325885  0.91387420
   0.00077560  0.75288974  0.08298650
   0.99978986  0.75336593  0.41675484
   0.00027492  0.74754187  0.74920218
   0.99986066  0.25244048  0.25080064
   0.00041989  0.24664714  0.58324539
   0.99937230  0.24715466  0.91701363
   0.33640467  0.66734107  0.33409726
   0.33606356  0.66724428  0.66613337
   0.33611843  0.66526707  0.00043479
   0.66410003  0.33274900  0.33387323
   0.66376602  0.33268347  0.66590416
   0.66402406  0.33472139  0.99956414
   0.67309544  0.33460760  0.16748010
   0.66963638  0.33443203  0.50173039
   0.67016233  0.33403797  0.83313712
   0.32995492  0.66595004  0.16685867
   0.33055349  0.66558961  0.49826962
   0.32705027  0.66539851  0.83252175
   0.39815342  0.02978932  0.08247064
   0.39868107  0.02952001  0.41643717
   0.40229708  0.03095399  0.74905864
   0.59785920  0.96906436  0.25094405
   0.60152967  0.97050822  0.58356714
   0.60193743  0.97018306  0.91752578
   0.96982813  0.36867828  0.08322933
   0.96970622  0.36985897  0.41644824
   0.97037831  0.36858338  0.74997924
   0.02976103  0.63140810  0.25002446
   0.03047796  0.63013617  0.58355300
   0.03029633  0.63132906  0.91677000
   0.63197033  0.60169365  0.08378383
   0.63008231  0.60002032  0.41720232
   0.63054538  0.60045566  0.75032502
   0.36959736  0.39952683  0.24967758
   0.37010809  0.39998997  0.58279938
   0.36816008  0.39830439  0.91621440
   0.99756568  0.00430444  0.19089563
   0.00118838  0.99917543  0.64843473
   0.95604275  0.00684753  0.96568757
   0.04392191  0.99326529  0.03427431
   0.99900526  0.00082763  0.35155394
   0.00255758  0.99565392  0.80911279
 
 position of ions in cartesian coordinates  (Angst):
   2.90723081  0.72489632  0.43912382
   2.95553316  0.75185469  7.35072535
   2.87814033  0.70158225 14.28666417
   1.89887172  7.57055646  6.44809689
   1.82267648  7.52095904 13.38381236
   1.87016572  7.54758336 20.29526335
   7.55573309  2.08313987  0.50948811
   7.44171840  2.16359169  7.36846669
   7.59424732  2.08811798 14.33427337
  -2.81650925  6.18434863  6.40035946
  -2.66425026  6.10881314 13.36606585
  -2.77887805  6.18947696 20.22489987
   3.92980360  5.40728442  0.45727009
   3.93263691  5.34813632  7.36448235
   3.93336633  5.47164484 14.31073671
   0.84419293  2.80067402  6.42388740
   0.84527713  2.92418670 13.37010882
   0.84744646  2.86507456 20.27721183
   1.86609705  7.54759254  3.94764150
   2.00087397  7.63041872 10.89135707
   1.97407365  7.62284591 17.79454707
   2.80257505  0.64897299  2.93976881
   2.77683312  0.64198986  9.84315300
   2.91177982  0.72512679 16.78714750
  -2.68448561  6.09504480  3.89888524
  -2.77639557  6.15807039 10.86758663
  -2.67051326  6.09884859 17.72380470
   7.44774029  2.17359056  3.01072456
   7.55453359  2.11427510  9.86692763
   7.46187047  2.17725646 16.83573498
   0.80904503  2.87427493  3.92542484
   0.82044050  2.76155610 10.87297411
   0.81317192  2.77353610 17.77297498
   3.96422597  5.49891117  2.96144339
   3.95739686  5.51105891  9.86160950
   3.96857921  5.39774839 16.80924524
  -0.83572626  4.01357886  1.73577034
  -0.83829711  4.01995310  8.61678776
  -0.84789833  4.03562182 15.56067641
   5.62532823  4.23672095  5.17416352
   5.61617523  4.25245357 12.11757186
   5.61301683  4.25881552 18.99881001
   1.70895312  5.51399811  1.74562659
   1.70901554  5.53006129  8.64542375
   1.70957880  5.52362861 15.58562646
   3.06802463  2.74878387  5.14900960
   3.06878381  2.74235544 12.08905696
   3.06838817  2.75853625 18.98893080
  -0.84792670  6.99176226  1.69339924
  -0.87864042  6.98240086  8.60850809
  -0.84287894  6.99892681 15.53899343
   5.62062356  1.27366654  5.19576787
   5.65656458  1.29021339 12.12594340
   5.62499838  1.28044163 19.04080198
   5.00463594  1.04363690  1.76938537
   5.02242608  1.01513770  8.73543485
   5.04808664  1.03618152 15.52361476
  -0.27060692  7.23635288  5.21054252
  -0.24444719  7.25746886 11.99948213
  -0.22760866  7.22851486 18.96553714
   6.15937240  3.84621740  1.65919975
   6.15219842  3.85364872  8.69200811
   6.15117123  3.82078505 15.48020971
  -1.37366841  4.45161992  5.25438834
  -1.37423846  4.41887399 12.04283788
  -1.38209129  4.42633640 19.07541834
   3.17968992  3.41494922  1.78114925
   3.14464063  3.40305290  8.72784243
   3.15718247  3.40493239 15.53155288
   1.62016691  4.86734386  5.20288139
   1.63322532  4.86945584 12.00694564
   1.59753614  4.85742456 18.95343348
   9.51596600  0.04229432  1.60357852
   9.54505253  0.00251577  8.26740241
  -4.75583748  8.26295957 15.79715387
   9.53341407  0.00916532  4.93754998
  -4.76718608  8.26993655 12.46691988
  -4.73901379  8.23042084 19.13049644
   1.22394509  2.10851994  1.75807659
   1.18197802  2.04426845  8.64449947
   1.19919852  2.07042515 15.53651825
   3.57810036  6.20180768  5.19814723
   3.59570171  6.22841195 12.09008677
   3.55333943  6.16373718 18.97638563
   2.31613558  8.24565193  1.78559672
   7.18577260  0.00673343  8.65628880
   2.39844577  8.26281083 15.55423819
   2.37909617  0.00950297  5.18048144
  -2.40799886  8.26547413 12.07833788
   2.46107980  0.02695855 18.94877066
  -3.58845161  6.22821271  1.72068774
   5.95201451  6.23215195  8.64122430
  -3.56769239  6.18397292 15.53437037
   8.34514998  2.08829120  5.20023845
  -1.17399514  2.04036626 12.09333104
   8.36573061  2.04456471 19.01386532
   0.02611688  5.52051905  6.92735642
   0.02332080  5.51971836 13.81197591
   0.03328827  5.50336203  0.00901519
   4.75435219  2.75263618  6.92271143
   4.75147461  2.75209414 13.80722346
   4.74420614  2.76895264 20.72551310
   4.83140082  2.76801132  3.47262462
   4.79919789  2.76655892 10.40315403
   4.80610394  2.76329908 17.27472375
  -0.02884851  5.50901188  3.45973944
  -0.02140940  5.50603026 10.33139649
  -0.05396005  5.50444940 17.26196420
   3.66094758  0.24642950  1.70999157
   3.66727406  0.24420162  8.63463742
   3.69496597  0.25606408 15.53139417
   1.08251737  8.01649787  5.20321207
   1.11068237  8.02844202 12.10000233
   1.11613032  8.02575216 19.02448452
   7.50311370  3.04985797  1.72572266
   7.49631013  3.05962508  8.63486701
   7.50882234  3.04907293 15.55048237
  -2.73137245  5.22326675  5.18414477
  -2.71844940  5.21274482 12.09970915
  -2.72588168  5.22261291 19.00881375
   3.16294352  4.97745663  1.73721999
   3.15290085  4.96361419  8.65050254
   3.15524491  4.96721546 15.55765199
   1.62228045  3.30504979  5.17695245
   1.62494698  3.30888107 12.08408312
   1.61438971  3.29493730 18.99729377
   9.50834513  0.03560810  3.95813513
  -4.76078839  8.26558894 13.44500270
   9.09956555  0.05664559 20.02309763
  -4.32436381  8.21669787  0.71066239
   9.53870168  0.00684653  7.28931281
  -4.73089059  8.23645757 16.77658994
 


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


 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   :      61322.97 KBytes
  max/ min on nodes  :       5749.64       4785.06


 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    67339. kBytes
========================================================================

   base      :      30000. kBytes
   nonlr-proj:      24814. 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     864.0000000 magnetization 
 keeping initial charge density in first step


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


 Maximum index for non-local projection operator          902
 Maximum index for augmentation-charges          709 (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    0.08
    SETDIJ:  cpu time    0.01: real time    0.01
     EDDAV:  cpu time    1.80: real time    1.85
       DOS:  cpu time    0.00: real time    0.01
    --------------------------------------------
      LOOP:  cpu time    1.85: real time    1.96

 eigenvalue-minimisations  :  4176
 total energy-change (2. order) : 0.8175320E+04  (-0.3908703E+05)
 number of electron     864.0000000 magnetization 
 augmentation part      864.0000000 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      3158.96111844
  Ewald energy   TEWEN  =    -49550.25196768
  -Hartree energ DENC   =    -16128.33878161
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      3545.16912870
  PAW double counting   =     51942.29924884   -51635.15648392
  entropy T*S    EENTRO =        -0.03599451
  eigenvalues    EBANDS =      -300.01263499
  atomic energy  EATOM  =     67142.68628395
  ---------------------------------------------------
  free energy    TOTEN  =      8175.31991722 eV

  energy without entropy =     8175.35591173  energy(sigma->0) =     8175.33791447


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




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


     EDDAV:  cpu time    1.99: real time    2.00
       DOS:  cpu time    0.00: real time    0.00
    --------------------------------------------
      LOOP:  cpu time    1.99: real time    2.00

 eigenvalue-minimisations  :  4986
 total energy-change (2. order) :-0.8428763E+04  (-0.8169582E+04)
 number of electron     864.0000000 magnetization 
 augmentation part      864.0000000 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      3158.96111844
  Ewald energy   TEWEN  =    -49550.25196768
  -Hartree energ DENC   =    -16128.33878161
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      3545.16912870
  PAW double counting   =     51942.29924884   -51635.15648392
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -8728.81184936
  atomic energy  EATOM  =     67142.68628395
  ---------------------------------------------------
  free energy    TOTEN  =      -253.44330264 eV

  energy without entropy =     -253.44330264  energy(sigma->0) =     -253.44330264


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




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


     EDDAV:  cpu time    2.00: real time    2.01
       DOS:  cpu time    0.00: real time    0.00
    --------------------------------------------
      LOOP:  cpu time    2.00: real time    2.01

 eigenvalue-minimisations  :  5022
 total energy-change (2. order) :-0.7438263E+03  (-0.7406320E+03)
 number of electron     864.0000000 magnetization 
 augmentation part      864.0000000 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      3158.96111844
  Ewald energy   TEWEN  =    -49550.25196768
  -Hartree energ DENC   =    -16128.33878161
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      3545.16912870
  PAW double counting   =     51942.29924884   -51635.15648392
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -9472.63811162
  atomic energy  EATOM  =     67142.68628395
  ---------------------------------------------------
  free energy    TOTEN  =      -997.26956491 eV

  energy without entropy =     -997.26956491  energy(sigma->0) =     -997.26956491


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




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


     EDDAV:  cpu time    2.49: real time    2.50
       DOS:  cpu time    0.00: real time    0.00
    --------------------------------------------
      LOOP:  cpu time    2.49: real time    2.50

 eigenvalue-minimisations  :  6498
 total energy-change (2. order) :-0.4004378E+02  (-0.3998225E+02)
 number of electron     864.0000000 magnetization 
 augmentation part      864.0000000 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      3158.96111844
  Ewald energy   TEWEN  =    -49550.25196768
  -Hartree energ DENC   =    -16128.33878161
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      3545.16912870
  PAW double counting   =     51942.29924884   -51635.15648392
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -9512.68188716
  atomic energy  EATOM  =     67142.68628395
  ---------------------------------------------------
  free energy    TOTEN  =     -1037.31334045 eV

  energy without entropy =    -1037.31334045  energy(sigma->0) =    -1037.31334045


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




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


     EDDAV:  cpu time    2.62: real time    2.63
       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    0.03
    --------------------------------------------
      LOOP:  cpu time    2.67: real time    2.71

 eigenvalue-minimisations  :  6966
 total energy-change (2. order) :-0.2944122E+01  (-0.2943250E+01)
 number of electron     863.9999982 magnetization 
 augmentation part      135.5342443 magnetization 

 Broyden mixing:
  rms(total) = 0.10100E+02    rms(broyden)= 0.10095E+02
  rms(prec ) = 0.10449E+02
  weight for this iteration     100.00

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      3158.96111844
  Ewald energy   TEWEN  =    -49550.25196768
  -Hartree energ DENC   =    -16128.33878161
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      3545.16912870
  PAW double counting   =     51942.29924884   -51635.15648392
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -9515.62600924
  atomic energy  EATOM  =     67142.68628395
  ---------------------------------------------------
  free energy    TOTEN  =     -1040.25746252 eV

  energy without entropy =    -1040.25746252  energy(sigma->0) =    -1040.25746252


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




----------------------------------------- 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    0.74: real time    0.75
    ORTHCH:  cpu time    0.12: real time    0.12
       DOS:  cpu time    0.00: real time    0.00
    CHARGE:  cpu time    0.04: real time    0.04
    MIXING:  cpu time    0.00: real time    0.00
    --------------------------------------------
      LOOP:  cpu time    1.29: real time    1.30

 eigenvalue-minimisations  :  4228
 total energy-change (2. order) : 0.1052754E+03  (-0.5715801E+02)
 number of electron     863.9999988 magnetization 
 augmentation part      125.4495986 magnetization 

 Broyden mixing:
  rms(total) = 0.43617E+01    rms(broyden)= 0.43603E+01
  rms(prec ) = 0.44038E+01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.2833
  1.2833

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      3158.96111844
  Ewald energy   TEWEN  =    -49550.25196768
  -Hartree energ DENC   =    -17180.10124614
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      3621.97603763
  PAW double counting   =     69449.31302802   -69295.05752376
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -8282.50783938
  atomic energy  EATOM  =     67142.68628395
  ---------------------------------------------------
  free energy    TOTEN  =      -934.98210892 eV

  energy without entropy =     -934.98210892  energy(sigma->0) =     -934.98210892


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




----------------------------------------- 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    1.01: real time    1.01
    ORTHCH:  cpu time    0.12: real time    0.12
       DOS:  cpu time    0.00: real time    0.00
    CHARGE:  cpu time    0.04: real time    0.04
    MIXING:  cpu time    0.00: real time    0.00
    --------------------------------------------
      LOOP:  cpu time    1.55: real time    1.56

 eigenvalue-minimisations  :  5727
 total energy-change (2. order) : 0.3905628E+00  (-0.2999788E+01)
 number of electron     863.9999990 magnetization 
 augmentation part      123.2503352 magnetization 

 Broyden mixing:
  rms(total) = 0.18716E+01    rms(broyden)= 0.18712E+01
  rms(prec ) = 0.18996E+01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.5987
  1.1779  2.0195

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      3158.96111844
  Ewald energy   TEWEN  =    -49550.25196768
  -Hartree energ DENC   =    -17265.32852084
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      3629.35481599
  PAW double counting   =     86497.72411539   -86432.23038949
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -8115.50700187
  atomic energy  EATOM  =     67142.68628395
  ---------------------------------------------------
  free energy    TOTEN  =      -934.59154612 eV

  energy without entropy =     -934.59154612  energy(sigma->0) =     -934.59154612


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




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


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

 eigenvalue-minimisations  :  4673
 total energy-change (2. order) : 0.3549185E-01  (-0.1133204E+01)
 number of electron     863.9999989 magnetization 
 augmentation part      123.9041945 magnetization 

 Broyden mixing:
  rms(total) = 0.37785E+00    rms(broyden)= 0.37771E+00
  rms(prec ) = 0.40457E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.5356
  2.3427  1.1320  1.1320

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      3158.96111844
  Ewald energy   TEWEN  =    -49550.25196768
  -Hartree energ DENC   =    -17187.41959539
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      3624.74722863
  PAW double counting   =     99451.69749831   -99445.28352775
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -8129.69309277
  atomic energy  EATOM  =     67142.68628395
  ---------------------------------------------------
  free energy    TOTEN  =      -934.55605427 eV

  energy without entropy =     -934.55605427  energy(sigma->0) =     -934.55605427


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




----------------------------------------- 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    0.90: real time    0.91
    ORTHCH:  cpu time    0.12: real time    0.12
       DOS:  cpu time    0.00: real time    0.00
    CHARGE:  cpu time    0.04: real time    0.04
    MIXING:  cpu time    0.00: real time    0.00
    --------------------------------------------
      LOOP:  cpu time    1.44: real time    1.45

 eigenvalue-minimisations  :  5009
 total energy-change (2. order) : 0.2857988E+00  (-0.2320925E+00)
 number of electron     863.9999989 magnetization 
 augmentation part      123.2402477 magnetization 

 Broyden mixing:
  rms(total) = 0.11214E+00    rms(broyden)= 0.11202E+00
  rms(prec ) = 0.11523E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.5526
  1.0719  1.0719  2.1239  1.9426

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      3158.96111844
  Ewald energy   TEWEN  =    -49550.25196768
  -Hartree energ DENC   =    -17268.33824077
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      3630.67828281
  PAW double counting   =    102162.46504077  -102168.25358423
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -8042.21718875
  atomic energy  EATOM  =     67142.68628395
  ---------------------------------------------------
  free energy    TOTEN  =      -934.27025546 eV

  energy without entropy =     -934.27025546  energy(sigma->0) =     -934.27025546


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




----------------------------------------- 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    1.24: real time    1.25
    ORTHCH:  cpu time    0.12: real time    0.12
       DOS:  cpu time    0.00: real time    0.00
    CHARGE:  cpu time    0.04: real time    0.04
    MIXING:  cpu time    0.00: real time    0.00
    --------------------------------------------
      LOOP:  cpu time    1.78: real time    1.79

 eigenvalue-minimisations  :  6839
 total energy-change (2. order) :-0.4981248E-01  (-0.3921142E-01)
 number of electron     863.9999989 magnetization 
 augmentation part      122.9994625 magnetization 

 Broyden mixing:
  rms(total) = 0.73421E-01    rms(broyden)= 0.73399E-01
  rms(prec ) = 0.76225E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.7050
  2.5997  2.5997  1.1089  1.1089  1.1076

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      3158.96111844
  Ewald energy   TEWEN  =    -49550.25196768
  -Hartree energ DENC   =    -17274.08075699
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      3630.94857497
  PAW double counting   =    101785.30149610  -101788.22490839
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -8039.65990834
  atomic energy  EATOM  =     67142.68628395
  ---------------------------------------------------
  free energy    TOTEN  =      -934.32006794 eV

  energy without entropy =     -934.32006794  energy(sigma->0) =     -934.32006794


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




----------------------------------------- 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    1.12: real time    1.12
    ORTHCH:  cpu time    0.12: real time    0.12
       DOS:  cpu time    0.00: real time    0.00
    CHARGE:  cpu time    0.05: real time    0.04
    MIXING:  cpu time    0.00: real time    0.00
    --------------------------------------------
      LOOP:  cpu time    1.66: real time    1.67

 eigenvalue-minimisations  :  6376
 total energy-change (2. order) :-0.1563514E-01  (-0.1296999E-01)
 number of electron     863.9999989 magnetization 
 augmentation part      122.9928158 magnetization 

 Broyden mixing:
  rms(total) = 0.27361E-01    rms(broyden)= 0.27338E-01
  rms(prec ) = 0.28719E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.6767
  2.7375  2.1033  2.1033  0.9784  1.0688  1.0688

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      3158.96111844
  Ewald energy   TEWEN  =    -49550.25196768
  -Hartree energ DENC   =    -17274.22921386
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      3630.78525502
  PAW double counting   =    101518.83574980  -101518.12421889
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -8042.99870986
  atomic energy  EATOM  =     67142.68628395
  ---------------------------------------------------
  free energy    TOTEN  =      -934.33570308 eV

  energy without entropy =     -934.33570308  energy(sigma->0) =     -934.33570308


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




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

 eigenvalue-minimisations  :  7165
 total energy-change (2. order) :-0.2340932E-02  (-0.4263829E-02)
 number of electron     863.9999989 magnetization 
 augmentation part      122.9046501 magnetization 

 Broyden mixing:
  rms(total) = 0.12402E-01    rms(broyden)= 0.12391E-01
  rms(prec ) = 0.12905E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.7526
  2.9085  2.9085  2.4744  1.0422  1.0422  0.9460  0.9460

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      3158.96111844
  Ewald energy   TEWEN  =    -49550.25196768
  -Hartree energ DENC   =    -17280.40714506
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      3631.19512438
  PAW double counting   =    101704.31736140  -101703.17300503
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -8037.66581441
  atomic energy  EATOM  =     67142.68628395
  ---------------------------------------------------
  free energy    TOTEN  =      -934.33804401 eV

  energy without entropy =     -934.33804401  energy(sigma->0) =     -934.33804401


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




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


    POTLOK:  cpu time    0.03: real time    0.03
    SETDIJ:  cpu time    0.01: real time    0.01
    EDDIAG:  cpu time    0.34: real time    0.34
  RMM-DIIS:  cpu time    1.24: real time    1.25
    ORTHCH:  cpu time    0.12: real time    0.12
       DOS:  cpu time    0.00: real time    0.00
    CHARGE:  cpu time    0.04: real time    0.04
    MIXING:  cpu time    0.00: real time    0.00
    --------------------------------------------
      LOOP:  cpu time    1.79: real time    1.80

 eigenvalue-minimisations  :  7271
 total energy-change (2. order) :-0.1316527E-02  (-0.1452450E-02)
 number of electron     863.9999989 magnetization 
 augmentation part      122.8811527 magnetization 

 Broyden mixing:
  rms(total) = 0.49648E-02    rms(broyden)= 0.49592E-02
  rms(prec ) = 0.51845E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.7759
  3.9516  2.6908  2.4457  1.0563  1.0563  1.0106  0.9978  0.9978

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      3158.96111844
  Ewald energy   TEWEN  =    -49550.25196768
  -Hartree energ DENC   =    -17281.30890115
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      3631.20622864
  PAW double counting   =    101713.27499511  -101710.67375061
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -8038.23336724
  atomic energy  EATOM  =     67142.68628395
  ---------------------------------------------------
  free energy    TOTEN  =      -934.33936054 eV

  energy without entropy =     -934.33936054  energy(sigma->0) =     -934.33936054


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




----------------------------------------- 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    1.28: real time    1.29
    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    1.82: real time    1.83

 eigenvalue-minimisations  :  7496
 total energy-change (2. order) :-0.4447161E-03  (-0.5075153E-03)
 number of electron     863.9999989 magnetization 
 augmentation part      122.8582949 magnetization 

 Broyden mixing:
  rms(total) = 0.14894E-02    rms(broyden)= 0.14816E-02
  rms(prec ) = 0.15724E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.7286
  3.8517  2.8178  2.3896  1.5429  1.0567  1.0567  1.0210  1.0210  0.8003

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      3158.96111844
  Ewald energy   TEWEN  =    -49550.25196768
  -Hartree energ DENC   =    -17282.62226744
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      3631.27677918
  PAW double counting   =    101710.94649117  -101707.62622724
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -8037.71001563
  atomic energy  EATOM  =     67142.68628395
  ---------------------------------------------------
  free energy    TOTEN  =      -934.33980526 eV

  energy without entropy =     -934.33980526  energy(sigma->0) =     -934.33980526


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




----------------------------------------- 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    1.28: real time    1.29
    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    1.82: real time    1.83

 eigenvalue-minimisations  :  7470
 total energy-change (2. order) :-0.1454010E-03  (-0.1594405E-03)
 number of electron     863.9999989 magnetization 
 augmentation part      122.8501832 magnetization 

 Broyden mixing:
  rms(total) = 0.17715E-02    rms(broyden)= 0.17698E-02
  rms(prec ) = 0.18214E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.6985
  4.4579  2.8388  2.3792  1.6830  1.0588  1.0588  1.0391  1.0391  0.8046  0.6256

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      3158.96111844
  Ewald energy   TEWEN  =    -49550.25196768
  -Hartree energ DENC   =    -17282.35202574
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      3631.25830390
  PAW double counting   =    101710.79519398  -101707.40341986
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -8038.03343764
  atomic energy  EATOM  =     67142.68628395
  ---------------------------------------------------
  free energy    TOTEN  =      -934.33995066 eV

  energy without entropy =     -934.33995066  energy(sigma->0) =     -934.33995066


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




----------------------------------------- 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    1.28: real time    1.28
    ORTHCH:  cpu time    0.12: real time    0.12
       DOS:  cpu time    0.00: real time    0.00
    CHARGE:  cpu time    0.04: real time    0.04
    MIXING:  cpu time    0.00: real time    0.01
    --------------------------------------------
      LOOP:  cpu time    1.82: real time    1.84

 eigenvalue-minimisations  :  7447
 total energy-change (2. order) :-0.4946101E-04  (-0.4773003E-04)
 number of electron     863.9999989 magnetization 
 augmentation part      122.8444466 magnetization 

 Broyden mixing:
  rms(total) = 0.88874E-03    rms(broyden)= 0.88760E-03
  rms(prec ) = 0.92056E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.8012
  4.4141  2.8195  2.8195  2.4127  1.6172  1.0575  1.0575  0.9774  0.9659  0.9659
  0.7064

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      3158.96111844
  Ewald energy   TEWEN  =    -49550.25196768
  -Hartree energ DENC   =    -17282.54340434
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      3631.26597448
  PAW double counting   =    101714.60103724  -101710.99230727
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -8038.06673493
  atomic energy  EATOM  =     67142.68628395
  ---------------------------------------------------
  free energy    TOTEN  =      -934.34000012 eV

  energy without entropy =     -934.34000012  energy(sigma->0) =     -934.34000012


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




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


    POTLOK:  cpu time    0.03: real time    0.03
    SETDIJ:  cpu time    0.01: real time    0.01
    EDDIAG:  cpu time    0.34: real time    0.34
WARNING in EDDRMM: call to ZHEGV failed, returncode =   6  3 16
WARNING in EDDRMM: call to ZHEGV failed, returncode =   8  4 15
WARNING in EDDRMM: call to ZHEGV failed, returncode =   6  3 22
  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  :  7065
 total energy-change (2. order) :-0.1355329E-04  (-0.9993841E-05)
 number of electron     863.9999989 magnetization 
 augmentation part      122.8428202 magnetization 

 Broyden mixing:
  rms(total) = 0.44705E-03    rms(broyden)= 0.44655E-03
  rms(prec ) = 0.46311E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.7438
  4.4715  3.0450  2.6487  2.3916  1.7757  1.0559  1.0559  1.0629  0.9247  0.9337
  0.9337  0.6267

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      3158.96111844
  Ewald energy   TEWEN  =    -49550.25196768
  -Hartree energ DENC   =    -17282.51338112
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      3631.26345301
  PAW double counting   =    101714.53277124  -101710.83580420
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -8038.18248731
  atomic energy  EATOM  =     67142.68628395
  ---------------------------------------------------
  free energy    TOTEN  =      -934.34001367 eV

  energy without entropy =     -934.34001367  energy(sigma->0) =     -934.34001367


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




----------------------------------------- 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    1.09: real time    1.10
    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    1.64: real time    1.64

 eigenvalue-minimisations  :  5931
 total energy-change (2. order) :-0.4790592E-05  (-0.3923568E-05)
 number of electron     863.9999989 magnetization 
 augmentation part      122.8414839 magnetization 

 Broyden mixing:
  rms(total) = 0.29523E-03    rms(broyden)= 0.29500E-03
  rms(prec ) = 0.30450E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.7004
  4.7343  3.1050  2.7318  2.4084  1.8208  1.0587  1.0587  1.0530  0.9593  0.9593
  0.7629  0.7264  0.7264

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      3158.96111844
  Ewald energy   TEWEN  =    -49550.25196768
  -Hartree energ DENC   =    -17282.55305390
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      3631.26566721
  PAW double counting   =    101715.64952391  -101711.92456346
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -8038.17302693
  atomic energy  EATOM  =     67142.68628395
  ---------------------------------------------------
  free energy    TOTEN  =      -934.34001846 eV

  energy without entropy =     -934.34001846  energy(sigma->0) =     -934.34001846


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




----------------------------------------- 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    0.94: real time    0.94
    ORTHCH:  cpu time    0.12: real time    0.12
       DOS:  cpu time    0.00: real time    0.00
    CHARGE:  cpu time    0.04: real time    0.04
    MIXING:  cpu time    0.00: real time    0.00
    --------------------------------------------
      LOOP:  cpu time    1.48: real time    1.49

 eigenvalue-minimisations  :  4576
 total energy-change (2. order) :-0.2259825E-05  (-0.9805878E-06)
 number of electron     863.9999989 magnetization 
 augmentation part      122.8411869 magnetization 

 Broyden mixing:
  rms(total) = 0.88955E-04    rms(broyden)= 0.88809E-04
  rms(prec ) = 0.92932E-04
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.6427
  4.4754  3.2209  2.7524  2.3866  1.7609  0.9351  0.9351  1.0559  1.0559  0.9933
  0.9556  0.9556  0.8761  0.6395

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      3158.96111844
  Ewald energy   TEWEN  =    -49550.25196768
  -Hartree energ DENC   =    -17282.58196292
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      3631.26689617
  PAW double counting   =    101715.95330231  -101712.19226987
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -8038.18142112
  atomic energy  EATOM  =     67142.68628395
  ---------------------------------------------------
  free energy    TOTEN  =      -934.34002072 eV

  energy without entropy =     -934.34002072  energy(sigma->0) =     -934.34002072


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




----------------------------------------- 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
    --------------------------------------------
      LOOP:  cpu time    1.40: real time    1.40

 eigenvalue-minimisations  :  4689
 total energy-change (2. order) : 0.2447632E-07  (-0.9557284E-06)
 number of electron     863.9999989 magnetization 
 augmentation part      122.8411869 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      3158.96111844
  Ewald energy   TEWEN  =    -49550.25196768
  -Hartree energ DENC   =    -17282.56242878
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      3631.26605070
  PAW double counting   =    101715.88827340  -101712.14532289
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -8038.18202783
  atomic energy  EATOM  =     67142.68628395
  ---------------------------------------------------
  free energy    TOTEN  =      -934.34002070 eV

  energy without entropy =     -934.34002070  energy(sigma->0) =     -934.34002070


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




 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 -71.6047       2 -71.4602       3 -71.5121       4 -71.5120       5 -71.4603
       6 -71.6058       7 -71.3957       8 -71.4709       9 -71.4766      10 -71.4764
      11 -71.4712      12 -71.3946      13 -71.4872      14 -71.4576      15 -71.4912
      16 -71.4910      17 -71.4575      18 -71.4878      19 -71.5154      20 -71.4802
      21 -71.5258      22 -71.5254      23 -71.4801      24 -71.5162      25 -71.4584
      26 -71.4933      27 -71.5068      28 -71.5070      29 -71.4931      30 -71.4587
      31 -71.4920      32 -71.4922      33 -71.5253      34 -71.5249      35 -71.4920
      36 -71.4925      37 -71.6807      38 -71.7356      39 -71.7034      40 -71.7035
      41 -71.7358      42 -71.6803      43 -71.7523      44 -71.7316      45 -71.6968
      46 -71.6966      47 -71.7315      48 -71.7526      49 -71.7591      50 -71.7278
      51 -71.7115      52 -71.7117      53 -71.7276      54 -71.7593      55 -71.7641
      56 -71.6918      57 -71.6976      58 -71.6975      59 -71.6918      60 -71.7640
      61 -71.6684      62 -71.6981      63 -71.6907      64 -71.6903      65 -71.6986
      66 -71.6687      67 -71.7472      68 -71.6912      69 -71.6960      70 -71.6958
      71 -71.6913      72 -71.7476      73 -71.3295      74 -71.0887      75 -71.1442
      76 -71.1439      77 -71.0892      78 -71.3306      79 -44.6171      80 -44.5868
      81 -44.6278      82 -44.6277      83 -44.5866      84 -44.6176      85 -44.6675
      86 -44.5916      87 -44.6200      88 -44.6197      89 -44.5915      90 -44.6678
      91 -44.7298      92 -44.6008      93 -44.6109      94 -44.6112      95 -44.6009
      96 -44.7300      97 -44.7935      98 -44.9506      99 -44.8769     100 -44.9499
     101 -44.7938     102 -44.8774     103 -44.8300     104 -44.8653     105 -44.9020
     106 -44.9022     107 -44.8664     108 -44.8297     109 -86.6073     110 -86.5384
     111 -86.5522     112 -86.5520     113 -86.5383     114 -86.6077     115 -86.5163
     116 -86.5449     117 -86.5299     118 -86.5298     119 -86.5451     120 -86.5159
     121 -86.5722     122 -86.5401     123 -86.5391     124 -86.5387     125 -86.5400
     126 -86.5726     127 -35.7868     128 -35.7671     129 -35.8451     130 -35.8483
     131 -35.7664     132 -35.7867
 
 
 
 E-fermi :   2.1049     XC(G=0): -10.0075     alpha+bet :-11.5698


 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -36.0575      2.00000
      2     -36.0568      2.00000
      3     -36.0168      2.00000
      4     -36.0167      2.00000
      5     -35.9921      2.00000
      6     -35.9917      2.00000
      7     -35.9875      2.00000
      8     -35.9865      2.00000
      9     -35.9486      2.00000
     10     -35.9483      2.00000
     11     -35.9160      2.00000
     12     -35.9158      2.00000
     13     -35.8547      2.00000
     14     -35.8543      2.00000
     15     -35.7909      2.00000
     16     -35.7906      2.00000
     17     -35.7508      2.00000
     18     -35.7507      2.00000
     19     -35.7471      2.00000
     20     -35.7466      2.00000
     21     -35.7424      2.00000
     22     -35.7421      2.00000
     23     -35.7362      2.00000
     24     -35.7359      2.00000
     25     -35.7239      2.00000
     26     -35.7231      2.00000
     27     -35.7152      2.00000
     28     -35.7151      2.00000
     29     -35.7105      2.00000
     30     -35.7098      2.00000
     31     -18.3226      2.00000
     32     -18.3086      2.00000
     33     -18.2976      2.00000
     34     -18.2949      2.00000
     35     -18.2693      2.00000
     36     -18.2659      2.00000
     37     -18.2537      2.00000
     38     -18.2486      2.00000
     39     -18.2422      2.00000
     40     -18.2201      2.00000
     41     -18.2088      2.00000
     42     -18.1761      2.00000
     43     -18.1652      2.00000
     44     -18.1602      2.00000
     45     -18.1409      2.00000
     46     -18.1394      2.00000
     47     -18.0766      2.00000
     48     -18.0534      2.00000
     49     -17.5632      2.00000
     50     -17.4506      2.00000
     51     -17.4431      2.00000
     52     -17.3009      2.00000
     53     -17.2947      2.00000
     54     -17.2739      2.00000
     55     -17.2433      2.00000
     56     -17.2412      2.00000
     57     -17.2338      2.00000
     58     -17.2332      2.00000
     59     -17.2289      2.00000
     60     -17.2288      2.00000
     61     -17.2153      2.00000
     62     -17.1951      2.00000
     63     -17.1835      2.00000
     64     -17.1789      2.00000
     65     -17.1754      2.00000
     66     -17.1721      2.00000
     67     -17.1626      2.00000
     68     -17.1482      2.00000
     69     -17.1326      2.00000
     70     -17.1165      2.00000
     71     -17.1103      2.00000
     72     -17.1061      2.00000
     73     -17.0899      2.00000
     74     -17.0897      2.00000
     75     -17.0827      2.00000
     76     -17.0808      2.00000
     77     -17.0780      2.00000
     78     -17.0734      2.00000
     79     -17.0723      2.00000
     80     -17.0545      2.00000
     81     -17.0509      2.00000
     82     -17.0480      2.00000
     83     -17.0452      2.00000
     84     -17.0403      2.00000
     85     -17.0397      2.00000
     86     -17.0283      2.00000
     87     -17.0279      2.00000
     88     -17.0041      2.00000
     89     -16.9923      2.00000
     90     -16.9650      2.00000
     91     -16.9620      2.00000
     92     -16.9586      2.00000
     93     -16.9407      2.00000
     94     -16.9395      2.00000
     95     -16.9304      2.00000
     96     -16.9178      2.00000
     97     -16.9113      2.00000
     98     -16.8962      2.00000
     99     -16.8942      2.00000
    100     -16.8921      2.00000
    101     -16.8877      2.00000
    102     -16.8848      2.00000
    103     -16.8831      2.00000
    104     -16.8765      2.00000
    105     -16.8741      2.00000
    106     -16.8697      2.00000
    107     -16.8644      2.00000
    108     -16.8637      2.00000
    109     -16.8581      2.00000
    110     -16.8514      2.00000
    111     -16.8495      2.00000
    112     -16.8478      2.00000
    113     -16.8433      2.00000
    114     -16.8420      2.00000
    115     -16.8377      2.00000
    116     -16.8073      2.00000
    117     -16.8031      2.00000
    118     -16.7930      2.00000
    119     -16.7860      2.00000
    120     -16.7766      2.00000
    121     -16.7727      2.00000
    122     -16.7389      2.00000
    123     -16.7344      2.00000
    124     -16.6995      2.00000
    125     -16.6962      2.00000
    126     -16.6958      2.00000
    127     -16.6894      2.00000
    128     -16.6831      2.00000
    129     -16.6830      2.00000
    130     -16.6768      2.00000
    131     -16.6448      2.00000
    132     -16.6444      2.00000
    133     -16.6405      2.00000
    134     -16.6365      2.00000
    135     -16.6144      2.00000
    136     -16.6127      2.00000
    137     -16.5970      2.00000
    138     -16.5928      2.00000
    139     -15.5854      2.00000
    140     -15.4520      2.00000
    141     -15.4444      2.00000
    142     -15.4309      2.00000
    143     -15.4224      2.00000
    144     -15.3908      2.00000
    145     -15.3850      2.00000
    146     -15.3783      2.00000
    147     -15.3717      2.00000
    148     -15.3652      2.00000
    149     -15.3443      2.00000
    150     -15.3415      2.00000
    151     -15.3234      2.00000
    152     -15.3198      2.00000
    153     -15.3153      2.00000
    154     -15.3082      2.00000
    155     -15.2537      2.00000
    156     -15.2526      2.00000
    157     -15.2340      2.00000
    158     -15.2314      2.00000
    159     -15.2286      2.00000
    160     -15.2181      2.00000
    161     -15.2034      2.00000
    162     -15.2026      2.00000
    163     -15.1995      2.00000
    164     -15.1893      2.00000
    165     -15.1835      2.00000
    166     -15.1785      2.00000
    167     -15.1769      2.00000
    168     -15.1717      2.00000
    169     -15.1710      2.00000
    170     -15.1636      2.00000
    171     -15.1625      2.00000
    172     -15.1561      2.00000
    173     -15.1457      2.00000
    174     -15.1321      2.00000
    175     -15.1121      2.00000
    176     -15.1039      2.00000
    177     -15.0933      2.00000
    178     -15.0866      2.00000
    179     -15.0808      2.00000
    180     -15.0746      2.00000
    181     -15.0743      2.00000
    182     -15.0579      2.00000
    183     -15.0473      2.00000
    184     -15.0428      2.00000
    185     -15.0395      2.00000
    186     -15.0331      2.00000
    187     -15.0209      2.00000
    188     -15.0083      2.00000
    189     -14.9919      2.00000
    190     -14.9531      2.00000
    191     -14.9381      2.00000
    192     -14.9292      2.00000
    193     -14.8290      2.00000
    194     -14.7428      2.00000
    195     -14.7308      2.00000
    196     -14.6511      2.00000
    197     -14.6467      2.00000
    198     -14.5623      2.00000
    199      -5.3276      2.00000
    200      -5.1839      2.00000
    201      -5.1762      2.00000
    202      -5.0136      2.00000
    203      -4.9882      2.00000
    204      -4.9360      2.00000
    205      -4.9303      2.00000
    206      -4.9167      2.00000
    207      -4.9089      2.00000
    208      -4.8937      2.00000
    209      -4.8893      2.00000
    210      -4.8634      2.00000
    211      -4.8329      2.00000
    212      -4.8251      2.00000
    213      -4.8223      2.00000
    214      -4.8188      2.00000
    215      -4.8109      2.00000
    216      -4.8087      2.00000
    217      -3.2562      2.00000
    218      -3.1334      2.00000
    219      -3.0845      2.00000
    220      -3.0691      2.00000
    221      -3.0404      2.00000
    222      -3.0233      2.00000
    223      -3.0176      2.00000
    224      -3.0148      2.00000
    225      -3.0056      2.00000
    226      -2.9943      2.00000
    227      -2.9833      2.00000
    228      -2.9778      2.00000
    229      -2.9733      2.00000
    230      -2.9730      2.00000
    231      -2.9612      2.00000
    232      -2.9330      2.00000
    233      -2.9267      2.00000
    234      -2.9236      2.00000
    235      -2.8682      2.00000
    236      -2.8425      2.00000
    237      -2.8132      2.00000
    238      -2.7867      2.00000
    239      -2.7644      2.00000
    240      -2.7499      2.00000
    241      -2.7484      2.00000
    242      -2.7191      2.00000
    243      -2.6899      2.00000
    244      -2.6574      2.00000
    245      -2.6542      2.00000
    246      -2.6450      2.00000
    247      -2.6336      2.00000
    248      -2.6295      2.00000
    249      -2.6047      2.00000
    250      -2.5982      2.00000
    251      -2.5725      2.00000
    252      -2.5600      2.00000
    253      -2.5540      2.00000
    254      -2.5529      2.00000
    255      -2.5402      2.00000
    256      -2.5392      2.00000
    257      -2.4880      2.00000
    258      -2.4810      2.00000
    259      -2.4673      2.00000
    260      -2.4672      2.00000
    261      -2.4537      2.00000
    262      -2.4473      2.00000
    263      -2.4434      2.00000
    264      -2.4294      2.00000
    265      -2.4216      2.00000
    266      -2.4153      2.00000
    267      -2.4081      2.00000
    268      -2.4059      2.00000
    269      -2.4003      2.00000
    270      -2.3524      2.00000
    271      -2.3289      2.00000
    272      -2.3228      2.00000
    273      -2.3137      2.00000
    274      -2.1413      2.00000
    275      -1.8745      2.00000
    276      -1.7673      2.00000
    277      -1.1068      2.00000
    278      -1.0887      2.00000
    279      -1.0840      2.00000
    280      -1.0647      2.00000
    281      -1.0441      2.00000
    282      -1.0103      2.00000
    283      -0.8765      2.00000
    284      -0.8721      2.00000
    285      -0.8680      2.00000
    286      -0.8674      2.00000
    287      -0.7947      2.00000
    288      -0.7878      2.00000
    289      -0.7440      2.00000
    290      -0.7354      2.00000
    291      -0.7168      2.00000
    292      -0.6919      2.00000
    293      -0.6828      2.00000
    294      -0.6814      2.00000
    295      -0.6771      2.00000
    296      -0.6699      2.00000
    297      -0.6571      2.00000
    298      -0.6123      2.00000
    299      -0.5334      2.00000
    300      -0.5225      2.00000
    301      -0.5071      2.00000
    302      -0.5061      2.00000
    303      -0.5058      2.00000
    304      -0.4920      2.00000
    305      -0.4832      2.00000
    306      -0.4734      2.00000
    307      -0.4615      2.00000
    308      -0.4581      2.00000
    309      -0.4553      2.00000
    310      -0.4536      2.00000
    311      -0.4320      2.00000
    312      -0.4024      2.00000
    313      -0.3978      2.00000
    314      -0.3881      2.00000
    315      -0.3687      2.00000
    316      -0.3584      2.00000
    317      -0.3576      2.00000
    318      -0.3423      2.00000
    319      -0.3377      2.00000
    320      -0.3255      2.00000
    321      -0.3146      2.00000
    322      -0.3113      2.00000
    323      -0.2902      2.00000
    324      -0.2755      2.00000
    325      -0.2636      2.00000
    326      -0.2607      2.00000
    327      -0.2598      2.00000
    328      -0.2422      2.00000
    329      -0.0636      2.00000
    330      -0.0531      2.00000
    331       0.0111      2.00000
    332       0.0121      2.00000
    333       0.0357      2.00000
    334       0.0395      2.00000
    335       0.0472      2.00000
    336       0.0544      2.00000
    337       0.0625      2.00000
    338       0.0928      2.00000
    339       0.1019      2.00000
    340       0.1168      2.00000
    341       0.1180      2.00000
    342       0.1420      2.00000
    343       0.1427      2.00000
    344       0.1758      2.00000
    345       0.1764      2.00000
    346       0.1866      2.00000
    347       0.1927      2.00000
    348       0.2048      2.00000
    349       0.2052      2.00000
    350       0.2098      2.00000
    351       0.2289      2.00000
    352       0.2440      2.00000
    353       0.2576      2.00000
    354       0.2637      2.00000
    355       0.2753      2.00000
    356       0.2874      2.00000
    357       0.2961      2.00000
    358       0.3052      2.00000
    359       0.3770      2.00000
    360       0.3917      2.00000
    361       0.3987      2.00000
    362       0.4072      2.00000
    363       0.4419      2.00000
    364       0.4602      2.00000
    365       0.4796      2.00000
    366       0.6857      2.00000
    367       0.8750      2.00000
    368       0.8953      2.00000
    369       0.9353      2.00000
    370       0.9391      2.00000
    371       0.9523      2.00000
    372       0.9651      2.00000
    373       0.9793      2.00000
    374       0.9830      2.00000
    375       0.9942      2.00000
    376       0.9991      2.00000
    377       1.0229      2.00000
    378       1.0415      2.00000
    379       1.0637      2.00000
    380       1.1176      2.00000
    381       1.1423      2.00000
    382       1.1731      2.00000
    383       1.1977      2.00000
    384       1.2013      2.00000
    385       1.2363      2.00000
    386       1.2476      2.00000
    387       1.2491      2.00000
    388       1.2515      2.00000
    389       1.2565      2.00000
    390       1.2600      2.00000
    391       1.2646      2.00000
    392       1.2722      2.00000
    393       1.2914      2.00000
    394       1.2961      2.00000
    395       1.3118      2.00000
    396       1.3139      2.00000
    397       1.3234      2.00000
    398       1.3504      2.00000
    399       1.3600      2.00000
    400       1.3816      2.00000
    401       1.3847      2.00000
    402       1.3947      2.00000
    403       1.3959      2.00000
    404       1.4221      2.00000
    405       1.4344      2.00000
    406       1.4557      2.00000
    407       1.4596      2.00000
    408       1.4831      2.00000
    409       1.4928      2.00000
    410       1.5378      2.00000
    411       1.5392      2.00000
    412       1.5517      2.00000
    413       1.5604      2.00000
    414       1.5858      2.00000
    415       1.5989      2.00000
    416       1.6332      2.00000
    417       1.6437      2.00000
    418       1.6616      2.00000
    419       1.6635      2.00000
    420       1.6752      2.00000
    421       1.6864      2.00000
    422       1.7121      2.00000
    423       1.7127      2.00000
    424       1.7180      2.00000
    425       1.7202      2.00000
    426       1.7380      2.00000
    427       1.7604      2.00000
    428       1.7610      2.00000
    429       1.7884      2.00000
    430       1.8041      2.00000
    431       1.8063      2.00000
    432       1.8230      2.00000
    433       7.0545      0.00000
    434       7.6726      0.00000
    435       7.7692      0.00000
    436       8.1706      0.00000
    437       8.3389      0.00000
    438       8.4494      0.00000
    439       8.4880      0.00000
    440       8.4951      0.00000
    441       8.5335      0.00000
    442       8.5429      0.00000
    443       8.5650      0.00000
    444       8.5782      0.00000
    445       8.5784      0.00000
    446       8.6026      0.00000
    447       8.6073      0.00000
    448       8.6418      0.00000
    449       8.6787      0.00000
    450       8.6812      0.00000
    451       8.7229      0.00000
    452       8.7270      0.00000
    453       8.7306      0.00000
    454       8.7327      0.00000
    455       8.7485      0.00000
    456       8.7845      0.00000
    457       8.8781      0.00000
    458       8.8983      0.00000
    459       8.9322      0.00000
    460       8.9503      0.00000
    461       9.0138      0.00000
    462       9.0359      0.00000
    463       9.0394      0.00000
    464       9.0506      0.00000
    465       9.0631      0.00000
    466       9.0664      0.00000
    467       9.0707      0.00000
    468       9.0903      0.00000
    469       9.1046      0.00000
    470       9.1469      0.00000
    471       9.1586      0.00000
    472       9.1766      0.00000
    473       9.1985      0.00000
    474       9.2203      0.00000
    475       9.2274      0.00000
    476       9.2462      0.00000
    477       9.2497      0.00000
    478       9.2619      0.00000
    479       9.2674      0.00000
    480       9.2761      0.00000
    481       9.2864      0.00000
    482       9.2957      0.00000
    483       9.3039      0.00000
    484       9.3209      0.00000
    485       9.3265      0.00000
    486       9.3509      0.00000
    487       9.3646      0.00000
    488       9.3973      0.00000
    489       9.4334      0.00000
    490       9.5073      0.00000
    491       9.5176      0.00000
    492       9.5202      0.00000
    493       9.5353      0.00000
    494       9.5407      0.00000
    495       9.5549      0.00000
    496       9.5640      0.00000
    497       9.5729      0.00000
    498       9.5816      0.00000
    499       9.5974      0.00000
    500       9.6028      0.00000
    501       9.6362      0.00000
    502       9.6453      0.00000
    503       9.6542      0.00000
    504       9.6645      0.00000
    505       9.6815      0.00000
    506       9.6868      0.00000
    507       9.6999      0.00000
    508       9.7230      0.00000
    509       9.7411      0.00000
    510       9.7451      0.00000
    511       9.7779      0.00000
    512       9.7926      0.00000
    513       9.7990      0.00000
    514       9.8369      0.00000
    515       9.8416      0.00000
    516       9.8858      0.00000
    517       9.9154      0.00000
    518       9.9693      0.00000
    519       9.9818      0.00000
    520      10.0162      0.00000
    521      10.0599      0.00000
    522      10.0872      0.00000

 k-point     2 :       0.5000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -36.0575      2.00000
      2     -36.0568      2.00000
      3     -36.0168      2.00000
      4     -36.0167      2.00000
      5     -35.9921      2.00000
      6     -35.9917      2.00000
      7     -35.9875      2.00000
      8     -35.9865      2.00000
      9     -35.9486      2.00000
     10     -35.9483      2.00000
     11     -35.9160      2.00000
     12     -35.9158      2.00000
     13     -35.8547      2.00000
     14     -35.8543      2.00000
     15     -35.7909      2.00000
     16     -35.7906      2.00000
     17     -35.7508      2.00000
     18     -35.7507      2.00000
     19     -35.7471      2.00000
     20     -35.7466      2.00000
     21     -35.7424      2.00000
     22     -35.7421      2.00000
     23     -35.7361      2.00000
     24     -35.7359      2.00000
     25     -35.7239      2.00000
     26     -35.7232      2.00000
     27     -35.7152      2.00000
     28     -35.7151      2.00000
     29     -35.7105      2.00000
     30     -35.7098      2.00000
     31     -18.3276      2.00000
     32     -18.3220      2.00000
     33     -18.3028      2.00000
     34     -18.2978      2.00000
     35     -18.2845      2.00000
     36     -18.2782      2.00000
     37     -18.2583      2.00000
     38     -18.2398      2.00000
     39     -18.2281      2.00000
     40     -18.2120      2.00000
     41     -18.2042      2.00000
     42     -18.1846      2.00000
     43     -18.1558      2.00000
     44     -18.1546      2.00000
     45     -18.1405      2.00000
     46     -18.1301      2.00000
     47     -18.1102      2.00000
     48     -18.0363      2.00000
     49     -17.4097      2.00000
     50     -17.3956      2.00000
     51     -17.3703      2.00000
     52     -17.3646      2.00000
     53     -17.3487      2.00000
     54     -17.3481      2.00000
     55     -17.2664      2.00000
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    199      -5.1989      2.00000
    200      -5.1196      2.00000
    201      -5.0877      2.00000
    202      -5.0834      2.00000
    203      -4.9999      2.00000
    204      -4.9989      2.00000
    205      -4.9857      2.00000
    206      -4.9562      2.00000
    207      -4.9272      2.00000
    208      -4.9195      2.00000
    209      -4.9185      2.00000
    210      -4.9046      2.00000
    211      -4.8401      2.00000
    212      -4.8288      2.00000
    213      -4.8181      2.00000
    214      -4.7917      2.00000
    215      -4.7807      2.00000
    216      -4.7401      2.00000
    217      -3.3154      2.00000
    218      -3.3083      2.00000
    219      -3.2315      2.00000
    220      -3.2255      2.00000
    221      -3.2064      2.00000
    222      -3.1880      2.00000
    223      -3.1597      2.00000
    224      -3.0148      2.00000
    225      -2.9882      2.00000
    226      -2.9880      2.00000
    227      -2.9650      2.00000
    228      -2.9642      2.00000
    229      -2.9508      2.00000
    230      -2.8972      2.00000
    231      -2.8859      2.00000
    232      -2.8826      2.00000
    233      -2.8664      2.00000
    234      -2.8584      2.00000
    235      -2.8511      2.00000
    236      -2.8511      2.00000
    237      -2.8423      2.00000
    238      -2.8309      2.00000
    239      -2.8289      2.00000
    240      -2.8000      2.00000
    241      -2.7910      2.00000
    242      -2.7674      2.00000
    243      -2.7547      2.00000
    244      -2.6736      2.00000
    245      -2.6655      2.00000
    246      -2.6385      2.00000
    247      -2.6344      2.00000
    248      -2.6245      2.00000
    249      -2.6232      2.00000
    250      -2.6082      2.00000
    251      -2.5821      2.00000
    252      -2.5600      2.00000
    253      -2.5509      2.00000
    254      -2.5471      2.00000
    255      -2.4804      2.00000
    256      -2.4776      2.00000
    257      -2.4560      2.00000
    258      -2.4477      2.00000
    259      -2.4442      2.00000
    260      -2.4408      2.00000
    261      -2.4339      2.00000
    262      -2.4308      2.00000
    263      -2.4014      2.00000
    264      -2.3669      2.00000
    265      -2.3642      2.00000
    266      -2.3440      2.00000
    267      -2.3406      2.00000
    268      -2.3305      2.00000
    269      -2.3290      2.00000
    270      -2.3174      2.00000
    271      -2.2960      2.00000
    272      -2.2803      2.00000
    273      -2.2103      2.00000
    274      -2.1143      2.00000
    275      -1.8766      2.00000
    276      -1.7396      2.00000
    277      -1.0531      2.00000
    278      -0.9878      2.00000
    279      -0.9862      2.00000
    280      -0.9856      2.00000
    281      -0.9796      2.00000
    282      -0.9533      2.00000
    283      -0.9526      2.00000
    284      -0.8531      2.00000
    285      -0.8253      2.00000
    286      -0.8166      2.00000
    287      -0.7968      2.00000
    288      -0.7939      2.00000
    289      -0.7899      2.00000
    290      -0.7835      2.00000
    291      -0.7604      2.00000
    292      -0.6830      2.00000
    293      -0.6686      2.00000
    294      -0.6217      2.00000
    295      -0.6139      2.00000
    296      -0.5846      2.00000
    297      -0.5750      2.00000
    298      -0.5695      2.00000
    299      -0.5603      2.00000
    300      -0.5535      2.00000
    301      -0.5483      2.00000
    302      -0.5476      2.00000
    303      -0.5422      2.00000
    304      -0.4885      2.00000
    305      -0.4865      2.00000
    306      -0.4861      2.00000
    307      -0.4752      2.00000
    308      -0.4686      2.00000
    309      -0.4560      2.00000
    310      -0.4554      2.00000
    311      -0.4327      2.00000
    312      -0.4265      2.00000
    313      -0.4191      2.00000
    314      -0.3989      2.00000
    315      -0.3924      2.00000
    316      -0.3509      2.00000
    317      -0.3502      2.00000
    318      -0.3391      2.00000
    319      -0.3185      2.00000
    320      -0.3120      2.00000
    321      -0.3071      2.00000
    322      -0.2948      2.00000
    323      -0.2659      2.00000
    324      -0.2526      2.00000
    325      -0.2457      2.00000
    326      -0.2429      2.00000
    327      -0.2005      2.00000
    328      -0.1902      2.00000
    329      -0.1834      2.00000
    330      -0.1432      2.00000
    331      -0.1064      2.00000
    332      -0.0902      2.00000
    333      -0.0524      2.00000
    334      -0.0474      2.00000
    335      -0.0430      2.00000
    336      -0.0273      2.00000
    337       0.0231      2.00000
    338       0.0462      2.00000
    339       0.0730      2.00000
    340       0.0839      2.00000
    341       0.0900      2.00000
    342       0.1093      2.00000
    343       0.1433      2.00000
    344       0.1495      2.00000
    345       0.1693      2.00000
    346       0.1763      2.00000
    347       0.1801      2.00000
    348       0.1840      2.00000
    349       0.2050      2.00000
    350       0.2084      2.00000
    351       0.2320      2.00000
    352       0.2364      2.00000
    353       0.2825      2.00000
    354       0.3130      2.00000
    355       0.3252      2.00000
    356       0.3330      2.00000
    357       0.3432      2.00000
    358       0.4178      2.00000
    359       0.4376      2.00000
    360       0.4550      2.00000
    361       0.4768      2.00000
    362       0.4929      2.00000
    363       0.5043      2.00000
    364       0.5059      2.00000
    365       0.5229      2.00000
    366       0.5661      2.00000
    367       0.8607      2.00000
    368       0.8633      2.00000
    369       0.9178      2.00000
    370       0.9315      2.00000
    371       0.9329      2.00000
    372       0.9348      2.00000
    373       0.9870      2.00000
    374       1.0227      2.00000
    375       1.0621      2.00000
    376       1.0738      2.00000
    377       1.0901      2.00000
    378       1.0933      2.00000
    379       1.1450      2.00000
    380       1.1527      2.00000
    381       1.1529      2.00000
    382       1.1783      2.00000
    383       1.1926      2.00000
    384       1.1951      2.00000
    385       1.2198      2.00000
    386       1.2221      2.00000
    387       1.2281      2.00000
    388       1.2330      2.00000
    389       1.2650      2.00000
    390       1.2653      2.00000
    391       1.2658      2.00000
    392       1.2779      2.00000
    393       1.2996      2.00000
    394       1.3076      2.00000
    395       1.3175      2.00000
    396       1.3212      2.00000
    397       1.3351      2.00000
    398       1.3356      2.00000
    399       1.3630      2.00000
    400       1.3663      2.00000
    401       1.3740      2.00000
    402       1.3935      2.00000
    403       1.4181      2.00000
    404       1.4210      2.00000
    405       1.4396      2.00000
    406       1.4414      2.00000
    407       1.4599      2.00000
    408       1.4772      2.00000
    409       1.4825      2.00000
    410       1.4860      2.00000
    411       1.5045      2.00000
    412       1.5149      2.00000
    413       1.5490      2.00000
    414       1.5502      2.00000
    415       1.5604      2.00000
    416       1.5694      2.00000
    417       1.5701      2.00000
    418       1.5820      2.00000
    419       1.6020      2.00000
    420       1.6109      2.00000
    421       1.6147      2.00000
    422       1.6328      2.00000
    423       1.6448      2.00000
    424       1.6924      2.00000
    425       1.7075      2.00000
    426       1.7591      2.00000
    427       1.7711      2.00000
    428       1.7721      2.00000
    429       1.8000      2.00000
    430       1.8015      2.00000
    431       1.8060      2.00000
    432       1.8185      2.00000
    433       7.5408      0.00000
    434       8.0983      0.00000
    435       8.0989      0.00000
    436       8.1645      0.00000
    437       8.1713      0.00000
    438       8.4124      0.00000
    439       8.4224      0.00000
    440       8.4511      0.00000
    441       8.4644      0.00000
    442       8.4787      0.00000
    443       8.5013      0.00000
    444       8.5198      0.00000
    445       8.5654      0.00000
    446       8.5698      0.00000
    447       8.5898      0.00000
    448       8.6393      0.00000
    449       8.6689      0.00000
    450       8.7475      0.00000
    451       8.7548      0.00000
    452       8.7823      0.00000
    453       8.8202      0.00000
    454       8.8289      0.00000
    455       8.8810      0.00000
    456       8.8852      0.00000
    457       8.8891      0.00000
    458       8.9085      0.00000
    459       8.9119      0.00000
    460       8.9308      0.00000
    461       8.9453      0.00000
    462       8.9510      0.00000
    463       8.9749      0.00000
    464       8.9978      0.00000
    465       9.0313      0.00000
    466       9.0601      0.00000
    467       9.0925      0.00000
    468       9.1015      0.00000
    469       9.1212      0.00000
    470       9.1484      0.00000
    471       9.1557      0.00000
    472       9.1625      0.00000
    473       9.1731      0.00000
    474       9.1938      0.00000
    475       9.2349      0.00000
    476       9.2430      0.00000
    477       9.2515      0.00000
    478       9.2585      0.00000
    479       9.2668      0.00000
    480       9.2993      0.00000
    481       9.3309      0.00000
    482       9.3389      0.00000
    483       9.3470      0.00000
    484       9.3587      0.00000
    485       9.3701      0.00000
    486       9.3749      0.00000
    487       9.3794      0.00000
    488       9.3922      0.00000
    489       9.4049      0.00000
    490       9.4183      0.00000
    491       9.4245      0.00000
    492       9.4329      0.00000
    493       9.4432      0.00000
    494       9.4494      0.00000
    495       9.4566      0.00000
    496       9.4714      0.00000
    497       9.4837      0.00000
    498       9.4973      0.00000
    499       9.5000      0.00000
    500       9.5225      0.00000
    501       9.5413      0.00000
    502       9.5616      0.00000
    503       9.5762      0.00000
    504       9.5999      0.00000
    505       9.6197      0.00000
    506       9.6279      0.00000
    507       9.6525      0.00000
    508       9.6742      0.00000
    509       9.7071      0.00000
    510       9.7236      0.00000
    511       9.7477      0.00000
    512       9.7698      0.00000
    513       9.7854      0.00000
    514       9.8291      0.00000
    515       9.8750      0.00000
    516       9.8970      0.00000
    517       9.9250      0.00000
    518       9.9503      0.00000
    519       9.9747      0.00000
    520       9.9992      0.00000
    521      10.0384      0.00000
    522      10.0880      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   0.026  -0.068  -0.039  -0.033   0.085   0.049
-15.094  18.406  -0.033   0.086   0.050   0.042  -0.109  -0.063
  0.026  -0.033  -8.590   0.030   0.019  10.341  -0.041  -0.025
 -0.068   0.086   0.030  -8.669  -0.049  -0.041  10.445   0.065
 -0.039   0.050   0.019  -0.049  -8.611  -0.025   0.065  10.369
 -0.033   0.042  10.341  -0.041  -0.025 -12.300   0.055   0.033
  0.085  -0.109  -0.041  10.445   0.065   0.055 -12.441  -0.087
  0.049  -0.063  -0.025   0.065  10.369   0.033  -0.087 -12.337
 total augmentation occupancy for first ion, spin component:           1
  2.916   0.521  -0.098   0.257   0.152  -0.042   0.113   0.066
  0.521   0.138  -0.092   0.241   0.139  -0.023   0.063   0.036
 -0.098  -0.092   2.212  -0.046  -0.041   0.266  -0.043  -0.029
  0.257   0.241  -0.046   2.387   0.106  -0.043   0.384   0.074
  0.152   0.139  -0.041   0.106   2.246  -0.029   0.074   0.295
 -0.042  -0.023   0.266  -0.043  -0.029   0.037  -0.013  -0.008
  0.113   0.063  -0.043   0.384   0.074  -0.013   0.072   0.022
  0.066   0.036  -0.029   0.074   0.295  -0.008   0.022   0.045


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


    CHARGE:  cpu time    0.04: real time    0.05
    FORLOC:  cpu time    0.02: real time    0.01
    FORNL :  cpu time    0.44: real time    0.44
    STRESS:  cpu time    1.33: real time    1.34
    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  3158.96112  3158.96112  3158.96112
  Ewald  -16833.41676-16840.61625-15876.68746   -18.26331   -13.80710   -95.61518
  Hartree  5609.66313  5619.32668  6053.62811    -9.71267   -14.48535   -27.63036
  E(xc)   -4052.74179 -4052.91194 -4048.24509    -0.05123    -0.00192    -0.30082
  Local   -2033.75499 -2044.80737 -3366.00163    25.78206    30.09551   105.08539
  n-local -2179.33087 -2180.41326 -2194.27764     0.09131     0.39393    -1.14519
  augment  1163.62654  1164.21631  1164.35384     0.11756    -0.17651     1.32417
  Kinetic 15120.23203 15131.75612 15059.71248     1.89814    -3.68035    21.95098
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total     -46.76160   -44.48859   -48.55629    -0.13815    -1.66179     3.66898
  in kB     -45.72691   -43.50420   -47.48189    -0.13509    -1.62502     3.58780
  external pressure =      -45.57 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
 -----------------------------------------------------------------------------------------------
   0.858E+02 0.543E+00 0.101E+03   -.102E+03 0.102E+02 -.128E+03   0.158E+02 -.108E+02 0.277E+02   0.379E-04 0.112E-04 0.842E-04
   0.839E+02 -.175E+01 0.928E+02   -.991E+02 0.130E+02 -.121E+03   0.152E+02 -.112E+02 0.278E+02   0.710E-04 0.367E-04 -.109E-03
   0.940E+02 0.605E+01 0.112E+03   -.111E+03 0.361E+01 -.139E+03   0.173E+02 -.967E+01 0.271E+02   0.887E-04 0.432E-04 0.159E-03
   -.940E+02 -.603E+01 -.112E+03   0.111E+03 -.364E+01 0.139E+03   -.173E+02 0.968E+01 -.271E+02   -.847E-04 -.371E-04 -.159E-03
   -.839E+02 0.176E+01 -.928E+02   0.990E+02 -.130E+02 0.121E+03   -.152E+02 0.112E+02 -.278E+02   -.716E-04 -.425E-04 0.101E-03
   -.859E+02 -.579E+00 -.101E+03   0.102E+03 -.101E+02 0.128E+03   -.158E+02 0.108E+02 -.277E+02   -.451E-04 -.119E-04 -.790E-04
   -.439E+02 0.768E+02 0.979E+02   0.449E+02 -.976E+02 -.124E+03   -.116E+01 0.209E+02 0.261E+02   -.738E-04 0.411E-04 0.497E-04
   -.404E+02 0.752E+02 0.916E+02   0.386E+02 -.946E+02 -.119E+03   0.174E+01 0.194E+02 0.274E+02   -.659E-04 0.525E-04 -.945E-04
   -.517E+02 0.788E+02 0.111E+03   0.533E+02 -.991E+02 -.138E+03   -.158E+01 0.204E+02 0.267E+02   -.943E-04 0.499E-04 0.193E-03
   0.517E+02 -.788E+02 -.111E+03   -.532E+02 0.991E+02 0.138E+03   0.157E+01 -.204E+02 -.267E+02   0.978E-04 -.468E-04 -.181E-03
   0.404E+02 -.752E+02 -.916E+02   -.386E+02 0.946E+02 0.119E+03   -.173E+01 -.194E+02 -.274E+02   0.637E-04 -.453E-04 0.884E-04
   0.439E+02 -.769E+02 -.980E+02   -.450E+02 0.977E+02 0.124E+03   0.117E+01 -.209E+02 -.261E+02   0.753E-04 -.409E-04 -.550E-04
   -.414E+02 -.747E+02 0.101E+03   0.582E+02 0.838E+02 -.128E+03   -.168E+02 -.910E+01 0.278E+02   0.137E-04 -.547E-04 0.860E-04
   -.428E+02 -.714E+02 0.927E+02   0.600E+02 0.793E+02 -.120E+03   -.171E+02 -.793E+01 0.278E+02   -.113E-05 -.860E-04 -.850E-04
   -.412E+02 -.824E+02 0.112E+03   0.577E+02 0.929E+02 -.139E+03   -.166E+02 -.105E+02 0.271E+02   0.679E-05 -.969E-04 0.176E-03
   0.412E+02 0.824E+02 -.112E+03   -.578E+02 -.929E+02 0.139E+03   0.166E+02 0.105E+02 -.271E+02   -.754E-05 0.985E-04 -.181E-03
   0.428E+02 0.714E+02 -.926E+02   -.600E+02 -.793E+02 0.120E+03   0.171E+02 0.794E+01 -.278E+02   0.592E-05 0.882E-04 0.937E-04
   0.414E+02 0.747E+02 -.101E+03   -.582E+02 -.838E+02 0.128E+03   0.168E+02 0.910E+01 -.278E+02   -.114E-04 0.550E-04 -.840E-04
   -.883E+02 -.467E+00 0.897E+02   0.105E+03 -.102E+02 -.116E+03   -.166E+02 0.107E+02 0.267E+02   -.552E-04 -.539E-04 0.590E-04
   -.105E+03 -.707E+01 0.106E+03   0.124E+03 -.149E+01 -.132E+03   -.186E+02 0.856E+01 0.264E+02   -.152E-03 -.620E-04 0.104E-03
   -.901E+02 -.472E+01 0.109E+03   0.108E+03 -.382E+01 -.136E+03   -.181E+02 0.853E+01 0.270E+02   -.641E-04 -.161E-04 0.277E-04
   0.901E+02 0.469E+01 -.109E+03   -.108E+03 0.383E+01 0.136E+03   0.181E+02 -.852E+01 -.270E+02   0.635E-04 0.163E-04 -.310E-04
   0.105E+03 0.709E+01 -.106E+03   -.124E+03 0.147E+01 0.132E+03   0.186E+02 -.856E+01 -.264E+02   0.151E-03 0.569E-04 -.107E-03
   0.882E+02 0.490E+00 -.896E+02   -.105E+03 0.102E+02 0.116E+03   0.166E+02 -.107E+02 -.267E+02   0.563E-04 0.540E-04 -.608E-04
   0.439E+02 -.722E+02 0.968E+02   -.426E+02 0.911E+02 -.124E+03   -.128E+01 -.189E+02 0.277E+02   0.543E-04 -.377E-04 0.478E-04
   0.591E+02 -.844E+02 0.106E+03   -.602E+02 0.104E+03 -.133E+03   0.104E+01 -.199E+02 0.269E+02   0.134E-03 -.100E-03 0.123E-03
   0.487E+02 -.749E+02 0.105E+03   -.474E+02 0.935E+02 -.133E+03   -.134E+01 -.186E+02 0.273E+02   0.517E-04 -.552E-04 0.185E-04
   -.487E+02 0.749E+02 -.105E+03   0.474E+02 -.935E+02 0.133E+03   0.133E+01 0.186E+02 -.273E+02   -.518E-04 0.506E-04 -.158E-04
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 -----------------------------------------------------------------------------------------------
   0.331E-01 -.129E-01 0.103E-01   -.445E-12 -.178E-13 -.142E-12   -.335E-01 0.133E-01 -.959E-02   0.484E-06 -.178E-04 -.138E-04
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      2.90723      0.72490      0.43912        -0.139483     -0.022729     -0.011044
      2.95553      0.75185      7.35073        -0.000958     -0.000173     -0.003712
      2.87814      0.70158     14.28666         0.002836     -0.002853      0.002100
      1.89887      7.57056      6.44810        -0.001899      0.003221     -0.000972
      1.82268      7.52096     13.38381         0.001341     -0.000189      0.004254
      1.87017      7.54758     20.29526         0.139999      0.022768      0.011152
      7.55573      2.08314      0.50949        -0.121632      0.118371      0.000502
      7.44172      2.16359      7.36847         0.003703      0.001157      0.000015
      7.59425      2.08812     14.33427         0.002900     -0.001035     -0.001582
     -2.81651      6.18435      6.40036        -0.003479     -0.000372      0.000513
     -2.66425      6.10881     13.36607        -0.002850     -0.000431      0.001199
     -2.77888      6.18948     20.22490         0.122378     -0.119298     -0.000724
      3.92980      5.40728      0.45727        -0.021364     -0.001943      0.025292
      3.93264      5.34814      7.36448        -0.000561      0.000425     -0.001091
      3.93337      5.47164     14.31074        -0.005730     -0.007029     -0.000064
      0.84419      2.80067      6.42389         0.005893      0.006478      0.000459
      0.84528      2.92419     13.37011        -0.000123      0.000021      0.000709
      0.84745      2.86507     20.27721         0.021498      0.001911     -0.025898
      1.86610      7.54759      3.94764         0.012618      0.006452     -0.010951
      2.00087      7.63042     10.89136        -0.001227      0.001591      0.001219
      1.97407      7.62285     17.79455        -0.043716     -0.004828      0.048219
      2.80258      0.64897      2.93977         0.044900      0.004952     -0.048301
      2.77683      0.64199      9.84315         0.001145     -0.001691     -0.000738
      2.91178      0.72513     16.78715        -0.013213     -0.006346      0.010201
     -2.68449      6.09504      3.89889         0.003941     -0.006750      0.000251
     -2.77640      6.15807     10.86759        -0.000040     -0.001637     -0.000922
     -2.67051      6.09885     17.72380        -0.026616      0.053327     -0.045252
      7.44774      2.17359      3.01072         0.027004     -0.053177      0.044102
      7.55453      2.11428      9.86693         0.000393      0.001534      0.001142
      7.46187      2.17726     16.83573        -0.004458      0.006373     -0.000674
      0.80905      2.87427      3.92542         0.000139     -0.006978     -0.006062
      0.82044      2.76156     10.87297        -0.000737     -0.002876      0.000402
      0.81317      2.77354     17.77297         0.015974      0.010841      0.002859
      3.96423      5.49891      2.96144        -0.015552     -0.010534     -0.001152
      3.95740      5.51106      9.86161        -0.000140      0.003057     -0.001299
      3.96858      5.39775     16.80925        -0.001489      0.006862      0.004840
     -0.83573      4.01358      1.73577         0.013770      0.027470      0.028554
     -0.83830      4.01995      8.61679        -0.001978     -0.003358      0.002735
     -0.84790      4.03562     15.56068         0.000601     -0.000186     -0.002987
      5.62533      4.23672      5.17416         0.000395      0.001499      0.002157
      5.61618      4.25245     12.11757         0.001822      0.002701     -0.002075
      5.61302      4.25882     18.99881        -0.013313     -0.028798     -0.029221
      1.70895      5.51400      1.74563        -0.009497      0.011008      0.000264
      1.70902      5.53006      8.64542         0.003301      0.000071      0.001436
      1.70958      5.52363     15.58563         0.004366     -0.000589      0.000442
      3.06802      2.74878      5.14901        -0.004897      0.000853     -0.000622
      3.06878      2.74236     12.08906        -0.002691      0.000109     -0.000926
      3.06839      2.75854     18.98893         0.010069     -0.011448     -0.000150
     -0.84793      6.99176      1.69340        -0.008329      0.036154     -0.014535
     -0.87864      6.98240      8.60851         0.000220      0.003565     -0.001486
     -0.84288      6.99893     15.53899        -0.002367      0.008037      0.000873
      5.62062      1.27367      5.19577         0.001392     -0.008530     -0.001134
      5.65656      1.29021     12.12594        -0.000319     -0.003262      0.002139
      5.62500      1.28044     19.04080         0.008958     -0.036919      0.015447
      5.00464      1.04364      1.76939        -0.028683     -0.024822     -0.037714
      5.02243      1.01514      8.73543         0.000440     -0.000822      0.000223
      5.04809      1.03618     15.52361        -0.006803     -0.003067     -0.000956
     -0.27061      7.23635      5.21054         0.006862      0.004033      0.000573
     -0.24445      7.25747     11.99948        -0.001935     -0.000324     -0.000234
     -0.22761      7.22851     18.96554         0.030574      0.026313      0.038066
      6.15937      3.84622      1.65920        -0.024722      0.023805      0.051418
      6.15220      3.85365      8.69201        -0.000667      0.002569      0.000312
      6.15117      3.82079     15.48021        -0.006112      0.006662     -0.005559
     -1.37367      4.45162      5.25439         0.005528     -0.007593      0.005242
     -1.37424      4.41887     12.04284         0.000838     -0.003221     -0.000347
     -1.38209      4.42634     19.07542         0.024868     -0.023670     -0.051231
      3.17969      3.41495      1.78115        -0.006543     -0.020541      0.005942
      3.14464      3.40305      8.72784        -0.000373     -0.000372      0.003040
      3.15718      3.40493     15.53155        -0.003894     -0.001732     -0.001730
      1.62017      4.86734      5.20288         0.004408      0.002111      0.001931
      1.63323      4.86946     12.00695        -0.000114      0.000092     -0.003615
      1.59754      4.85742     18.95343         0.006974      0.021307     -0.005941
      9.51597      0.04229      1.60358         1.092967     -0.332428     -1.409651
      9.54505      0.00252      8.26740         0.000504      0.000781     -0.000622
     -4.75584      8.26296     15.79715         0.028973     -0.019870     -0.011265
      9.53341      0.00917      4.93755        -0.029333      0.020297      0.012202
     -4.76719      8.26994     12.46692        -0.000697     -0.000487      0.000496
     -4.73901      8.23042     19.13050        -1.105415      0.334964      1.425791
      1.22395      2.10852      1.75808        -0.182562      0.117300      0.000343
      1.18198      2.04427      8.64450         0.002282     -0.001653     -0.000266
      1.19920      2.07043     15.53652        -0.008417      0.002278      0.001495
      3.57810      6.20181      5.19815         0.008684     -0.001894     -0.002211
      3.59570      6.22841     12.09009        -0.001944      0.000686      0.000242
      3.55334      6.16374     18.97639         0.183300     -0.117326      0.000287
      2.31614      8.24565      1.78560         0.305002      0.121468     -0.214057
      7.18577      0.00673      8.65629         0.001428      0.002841      0.001843
      2.39845      8.26281     15.55424         0.009348      0.007578      0.004469
      2.37910      0.00950      5.18048        -0.009870     -0.007020     -0.005015
     -2.40800      8.26547     12.07834        -0.000891     -0.001953     -0.002468
      2.46108      0.02696     18.94877        -0.305097     -0.122682      0.216450
     -3.58845      6.22821      1.72069         0.083858     -0.431529      0.217677
      5.95201      6.23215      8.64122        -0.000450     -0.000004     -0.002644
     -3.56769      6.18397     15.53437        -0.000083     -0.012004     -0.015172
      8.34515      2.08829      5.20024         0.000492      0.012332      0.014791
     -1.17400      2.04037     12.09333        -0.000559     -0.000121      0.002994
      8.36573      2.04456     19.01387        -0.084207      0.433171     -0.219338
      0.02612      5.52052      6.92736        -0.000623     -0.003161     -0.000330
      0.02332      5.51972     13.81198        -0.001062     -0.003777     -0.000257
      0.03329      5.50336      0.00902        -0.045058     -0.045021      0.001057
      4.75435      2.75264      6.92271         0.001253      0.003955      0.000508
      4.75147      2.75209     13.80722         0.001004      0.003080     -0.000986
      4.74421      2.76895     20.72551         0.044185      0.045002     -0.000677
      4.83140      2.76801      3.47262         0.007457      0.015393      0.003845
      4.79920      2.76656     10.40315         0.001123     -0.001247      0.001677
      4.80610      2.76330     17.27472         0.008373      0.011110     -0.002551
     -0.02885      5.50901      3.45974        -0.008374     -0.010756      0.002954
     -0.02141      5.50603     10.33140        -0.000977      0.001184     -0.001223
     -0.05396      5.50445     17.26196        -0.007345     -0.014822     -0.003606
      3.66095      0.24643      1.70999         0.091181     -0.034077      0.160221
      3.66727      0.24420      8.63464        -0.000249      0.000450      0.000449
      3.69497      0.25606     15.53139         0.003801     -0.002296     -0.016383
      1.08252      8.01650      5.20321        -0.003027     -0.000035      0.014969
      1.11068      8.02844     12.10000        -0.000509     -0.000853     -0.001431
      1.11613      8.02575     19.02448        -0.093786      0.034766     -0.161407
      7.50311      3.04986      1.72572         0.024271     -0.090322     -0.203225
      7.49631      3.05963      8.63487        -0.001605     -0.000136     -0.001776
      7.50882      3.04907     15.55048        -0.004332     -0.005541      0.018473
     -2.73137      5.22327      5.18414         0.005647      0.006827     -0.016746
     -2.71845      5.21274     12.09971         0.001267      0.001167      0.000641
     -2.72588      5.22261     19.00881        -0.025538      0.092213      0.204749
      3.16294      4.97746      1.73722         0.028712      0.005785     -0.015112
      3.15290      4.96361      8.65050         0.001893     -0.001135      0.001003
      3.15524      4.96722     15.55765         0.003370     -0.002422     -0.001076
      1.62228      3.30505      5.17695        -0.002909      0.002412      0.000654
      1.62495      3.30888     12.08408        -0.001503      0.001171      0.000571
      1.61439      3.29494     18.99729        -0.029726     -0.005881      0.014834
      9.50835      0.03561      3.95814         0.072201     -0.040857     -0.009701
     -4.76079      8.26559     13.44500        -0.000324     -0.000852      0.000292
      9.09957      0.05665     20.02310         1.014334     -0.402132     -1.295458
     -4.32436      8.21670      0.71066        -1.001762      0.396502      1.279944
      9.53870      0.00685      7.28931         0.000185      0.000818      0.000054
     -4.73089      8.23646     16.77659        -0.072406      0.041181      0.009359
 -----------------------------------------------------------------------------------
    total drift:                               -0.000373      0.000439      0.000732


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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -934.34002070 eV

  energy  without entropy=     -934.34002070  energy(sigma->0) =     -934.34002070
 


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


    POTLOK:  cpu time    0.04: real time    0.04


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


 stress matrix after NEB project (eV)
    -46.76160     -0.13815      3.66898
     -0.13815    -44.48859     -1.66179
      3.66898     -1.66179    -48.55629
  FORCES: max atom, RMS     1.834945    0.320529
  FORCE total and by dimension    3.682601    1.425791
  Stress total and by dimension   80.969623   48.556293


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


    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   :      61331.81 KBytes
  max/ min on nodes  :       5753.09       4785.79

    ORTHCH:  cpu time    0.24: real time    0.25
     LOOP+:  cpu time   37.73: real time   38.06


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


    POTLOK:  cpu time    0.03: real time    0.03
    SETDIJ:  cpu time    0.01: real time    0.01
     EDDAV:  cpu time    1.97: real time    1.97
       DOS:  cpu time    0.00: real time    0.00
    CHARGE:  cpu time    0.04: real time    0.04
    MIXING:  cpu time    0.00: real time    0.00
    --------------------------------------------
      LOOP:  cpu time    2.05: real time    2.06

 eigenvalue-minimisations  :  4716
 total energy-change (2. order) :-0.6713788E-01  (-0.1740291E+01)
 number of electron     863.9999986 magnetization 
 augmentation part      122.8802436 magnetization 

 Broyden mixing:
  rms(total) = 0.11279E+00    rms(broyden)= 0.11191E+00
  rms(prec ) = 0.11731E+00
  weight for this iteration     100.00

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      3158.96111844
  Ewald energy   TEWEN  =    -49539.59219506
  -Hartree energ DENC   =    -17287.27321673
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      3631.48395419
  PAW double counting   =    101715.86109143  -101712.11920077
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -8044.41499405
  atomic energy  EATOM  =     67142.68628395
  ---------------------------------------------------
  free energy    TOTEN  =      -934.40715860 eV

  energy without entropy =     -934.40715860  energy(sigma->0) =     -934.40715860


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




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

 eigenvalue-minimisations  :  4176
 total energy-change (2. order) :-0.2621288E-01  (-0.5240890E-01)
 number of electron     863.9999986 magnetization 
 augmentation part      122.8769704 magnetization 

 Broyden mixing:
  rms(total) = 0.59358E-01    rms(broyden)= 0.59070E-01
  rms(prec ) = 0.61933E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.1088
  1.1088

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      3158.96111844
  Ewald energy   TEWEN  =    -49539.59219506
  -Hartree energ DENC   =    -17289.70102816
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      3631.66061916
  PAW double counting   =    101736.47074503  -101732.78190632
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -8042.13700852
  atomic energy  EATOM  =     67142.68628395
  ---------------------------------------------------
  free energy    TOTEN  =      -934.43337148 eV

  energy without entropy =     -934.43337148  energy(sigma->0) =     -934.43337148


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




----------------------------------------- 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    0.80: real time    0.80
    ORTHCH:  cpu time    0.12: real time    0.12
       DOS:  cpu time    0.00: real time    0.00
    CHARGE:  cpu time    0.04: real time    0.04
    MIXING:  cpu time    0.00: real time    0.00
    --------------------------------------------
      LOOP:  cpu time    1.33: real time    1.34

 eigenvalue-minimisations  :  4461
 total energy-change (2. order) : 0.7555302E-02  (-0.2838952E-02)
 number of electron     863.9999986 magnetization 
 augmentation part      122.8725379 magnetization 

 Broyden mixing:
  rms(total) = 0.29199E-01    rms(broyden)= 0.29138E-01
  rms(prec ) = 0.30234E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.3485
  1.3485  1.3485

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      3158.96111844
  Ewald energy   TEWEN  =    -49539.59219506
  -Hartree energ DENC   =    -17290.43827448
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      3631.71524621
  PAW double counting   =    101749.78863609  -101746.12791107
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -8041.41872026
  atomic energy  EATOM  =     67142.68628395
  ---------------------------------------------------
  free energy    TOTEN  =      -934.42581618 eV

  energy without entropy =     -934.42581618  energy(sigma->0) =     -934.42581618


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




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

 eigenvalue-minimisations  :  5229
 total energy-change (2. order) : 0.1284913E-02  (-0.5143855E-03)
 number of electron     863.9999986 magnetization 
 augmentation part      122.8725949 magnetization 

 Broyden mixing:
  rms(total) = 0.10842E-01    rms(broyden)= 0.10830E-01
  rms(prec ) = 0.11138E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.4394
  2.2397  1.0393  1.0393

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      3158.96111844
  Ewald energy   TEWEN  =    -49539.59219506
  -Hartree energ DENC   =    -17290.41034266
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      3631.71287652
  PAW double counting   =    101757.59006354  -101753.92387882
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -8041.44845717
  atomic energy  EATOM  =     67142.68628395
  ---------------------------------------------------
  free energy    TOTEN  =      -934.42453127 eV

  energy without entropy =     -934.42453127  energy(sigma->0) =     -934.42453127


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




----------------------------------------- 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    1.07: real time    1.07
    ORTHCH:  cpu time    0.12: real time    0.12
       DOS:  cpu time    0.00: real time    0.00
    CHARGE:  cpu time    0.04: real time    0.04
    MIXING:  cpu time    0.00: real time    0.00
    --------------------------------------------
      LOOP:  cpu time    1.61: real time    1.62

 eigenvalue-minimisations  :  5902
 total energy-change (2. order) : 0.1690890E-04  (-0.1239945E-03)
 number of electron     863.9999986 magnetization 
 augmentation part      122.8717984 magnetization 

 Broyden mixing:
  rms(total) = 0.28653E-02    rms(broyden)= 0.28581E-02
  rms(prec ) = 0.30547E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.5698
  2.2873  1.8251  0.9554  1.2114

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      3158.96111844
  Ewald energy   TEWEN  =    -49539.59219506
  -Hartree energ DENC   =    -17290.56926142
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      3631.72309869
  PAW double counting   =    101762.79874932  -101759.12927246
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -8041.30303582
  atomic energy  EATOM  =     67142.68628395
  ---------------------------------------------------
  free energy    TOTEN  =      -934.42451436 eV

  energy without entropy =     -934.42451436  energy(sigma->0) =     -934.42451436


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




----------------------------------------- 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    1.18: real time    1.19
    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    1.73: real time    1.74

 eigenvalue-minimisations  :  6566
 total energy-change (2. order) :-0.3995025E-05  (-0.3768096E-04)
 number of electron     863.9999986 magnetization 
 augmentation part      122.8709400 magnetization 

 Broyden mixing:
  rms(total) = 0.16631E-02    rms(broyden)= 0.16614E-02
  rms(prec ) = 0.17843E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.5512
  2.5919  1.9281  1.0092  1.1135  1.1135

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      3158.96111844
  Ewald energy   TEWEN  =    -49539.59219506
  -Hartree energ DENC   =    -17290.64474740
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      3631.72731284
  PAW double counting   =    101763.87233268  -101760.19624747
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -8041.23837634
  atomic energy  EATOM  =     67142.68628395
  ---------------------------------------------------
  free energy    TOTEN  =      -934.42451835 eV

  energy without entropy =     -934.42451835  energy(sigma->0) =     -934.42451835


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




----------------------------------------- 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    1.18: real time    1.18
    ORTHCH:  cpu time    0.12: real time    0.12
       DOS:  cpu time    0.00: real time    0.00
    CHARGE:  cpu time    0.04: real time    0.04
    MIXING:  cpu time    0.00: real time    0.00
    --------------------------------------------
      LOOP:  cpu time    1.72: real time    1.73

 eigenvalue-minimisations  :  6365
 total energy-change (2. order) :-0.3034889E-05  (-0.1410746E-04)
 number of electron     863.9999986 magnetization 
 augmentation part      122.8709642 magnetization 

 Broyden mixing:
  rms(total) = 0.53605E-03    rms(broyden)= 0.53517E-03
  rms(prec ) = 0.56741E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.5175
  2.6104  1.7128  1.7128  1.0109  1.0290  1.0290

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      3158.96111844
  Ewald energy   TEWEN  =    -49539.59219506
  -Hartree energ DENC   =    -17290.60067711
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      3631.72369627
  PAW double counting   =    101764.03674297  -101760.35475139
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -8041.28473944
  atomic energy  EATOM  =     67142.68628395
  ---------------------------------------------------
  free energy    TOTEN  =      -934.42452139 eV

  energy without entropy =     -934.42452139  energy(sigma->0) =     -934.42452139


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




----------------------------------------- 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    0.98: 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  :  4906
 total energy-change (2. order) :-0.3423571E-05  (-0.4689465E-05)
 number of electron     863.9999986 magnetization 
 augmentation part      122.8708545 magnetization 

 Broyden mixing:
  rms(total) = 0.26552E-03    rms(broyden)= 0.26513E-03
  rms(prec ) = 0.28481E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.5467
  2.8206  2.1222  1.8036  1.1002  1.1002  0.9399  0.9399

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      3158.96111844
  Ewald energy   TEWEN  =    -49539.59219506
  -Hartree energ DENC   =    -17290.61722604
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      3631.72466162
  PAW double counting   =    101764.05391082  -101760.36875191
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -8041.27232664
  atomic energy  EATOM  =     67142.68628395
  ---------------------------------------------------
  free energy    TOTEN  =      -934.42452481 eV

  energy without entropy =     -934.42452481  energy(sigma->0) =     -934.42452481


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




----------------------------------------- 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    0.87: 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    1.43

 eigenvalue-minimisations  :  4168
 total energy-change (2. order) :-0.1871100E-05  (-0.1969935E-05)
 number of electron     863.9999986 magnetization 
 augmentation part      122.8707478 magnetization 

 Broyden mixing:
  rms(total) = 0.13025E-03    rms(broyden)= 0.13016E-03
  rms(prec ) = 0.14022E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.5943
  3.0506  2.3695  1.6682  1.6682  0.9897  0.9897  1.0091  1.0091

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      3158.96111844
  Ewald energy   TEWEN  =    -49539.59219506
  -Hartree energ DENC   =    -17290.62197407
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      3631.72473183
  PAW double counting   =    101764.06746589  -101760.37847475
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -8041.27148291
  atomic energy  EATOM  =     67142.68628395
  ---------------------------------------------------
  free energy    TOTEN  =      -934.42452668 eV

  energy without entropy =     -934.42452668  energy(sigma->0) =     -934.42452668


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




----------------------------------------- Iteration    2(  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    0.76: real time    0.76
    ORTHCH:  cpu time    0.12: real time    0.12
       DOS:  cpu time    0.00: real time    0.00
    --------------------------------------------
      LOOP:  cpu time    1.26: real time    1.27

 eigenvalue-minimisations  :  3627
 total energy-change (2. order) :-0.6083574E-06  (-0.7398499E-06)
 number of electron     863.9999986 magnetization 
 augmentation part      122.8707478 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      3158.96111844
  Ewald energy   TEWEN  =    -49539.59219506
  -Hartree energ DENC   =    -17290.62330211
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      3631.72470575
  PAW double counting   =    101764.07869268  -101760.38767582
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -8041.27215512
  atomic energy  EATOM  =     67142.68628395
  ---------------------------------------------------
  free energy    TOTEN  =      -934.42452729 eV

  energy without entropy =     -934.42452729  energy(sigma->0) =     -934.42452729


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




 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 -71.5422       2 -71.4636       3 -71.5142       4 -71.5140       5 -71.4636
       6 -71.5423       7 -71.4381       8 -71.4751       9 -71.4817      10 -71.4819
      11 -71.4754      12 -71.4379      13 -71.4872      14 -71.4614      15 -71.4952
      16 -71.4950      17 -71.4616      18 -71.4877      19 -71.5056      20 -71.4844
      21 -71.5166      22 -71.5165      23 -71.4842      24 -71.5061      25 -71.4733
      26 -71.4973      27 -71.5025      28 -71.5024      29 -71.4967      30 -71.4739
      31 -71.4953      32 -71.4957      33 -71.5331      34 -71.5324      35 -71.4959
      36 -71.4958      37 -71.6894      38 -71.7394      39 -71.7090      40 -71.7087
      41 -71.7396      42 -71.6892      43 -71.7396      44 -71.7350      45 -71.6980
      46 -71.6978      47 -71.7351      48 -71.7398      49 -71.7508      50 -71.7317
      51 -71.7109      52 -71.7107      53 -71.7314      54 -71.7510      55 -71.7582
      56 -71.6955      57 -71.6993      58 -71.6993      59 -71.6956      60 -71.7585
      61 -71.6758      62 -71.7021      63 -71.6958      64 -71.6954      65 -71.7025
      66 -71.6760      67 -71.7370      68 -71.6951      69 -71.6981      70 -71.6980
      71 -71.6952      72 -71.7373      73 -71.2815      74 -71.0935      75 -71.1577
      76 -71.1573      77 -71.0939      78 -71.2826      79 -44.6090      80 -44.5907
      81 -44.6323      82 -44.6321      83 -44.5907      84 -44.6094      85 -44.6825
      86 -44.5953      87 -44.6260      88 -44.6259      89 -44.5953      90 -44.6835
      91 -44.7138      92 -44.6050      93 -44.6121      94 -44.6123      95 -44.6049
      96 -44.7139      97 -44.7971      98 -44.9539      99 -44.8728     100 -44.9532
     101 -44.7972     102 -44.8732     103 -44.8297     104 -44.8692     105 -44.9020
     106 -44.9023     107 -44.8702     108 -44.8295     109 -86.5847     110 -86.5421
     111 -86.5501     112 -86.5499     113 -86.5422     114 -86.5849     115 -86.5302
     116 -86.5487     117 -86.5379     118 -86.5377     119 -86.5491     120 -86.5302
     121 -86.5679     122 -86.5438     123 -86.5417     124 -86.5415     125 -86.5438
     126 -86.5683     127 -35.8027     128 -35.7725     129 -36.5265     130 -36.5217
     131 -35.7720     132 -35.8031
 
 
 
 E-fermi :   2.0505     XC(G=0): -10.0057     alpha+bet :-11.5698


 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -36.0608      2.00000
      2     -36.0600      2.00000
      3     -36.0167      2.00000
      4     -36.0165      2.00000
      5     -35.9913      2.00000
      6     -35.9904      2.00000
      7     -35.9883      2.00000
      8     -35.9879      2.00000
      9     -35.9482      2.00000
     10     -35.9481      2.00000
     11     -35.9194      2.00000
     12     -35.9193      2.00000
     13     -35.8395      2.00000
     14     -35.8394      2.00000
     15     -35.8046      2.00000
     16     -35.8036      2.00000
     17     -35.7553      2.00000
     18     -35.7551      2.00000
     19     -35.7485      2.00000
     20     -35.7484      2.00000
     21     -35.7388      2.00000
     22     -35.7385      2.00000
     23     -35.7371      2.00000
     24     -35.7371      2.00000
     25     -35.7280      2.00000
     26     -35.7273      2.00000
     27     -35.7190      2.00000
     28     -35.7189      2.00000
     29     -35.7145      2.00000
     30     -35.7137      2.00000
     31     -18.3187      2.00000
     32     -18.3008      2.00000
     33     -18.2978      2.00000
     34     -18.2907      2.00000
     35     -18.2700      2.00000
     36     -18.2634      2.00000
     37     -18.2565      2.00000
     38     -18.2494      2.00000
     39     -18.2455      2.00000
     40     -18.2249      2.00000
     41     -18.2146      2.00000
     42     -18.1722      2.00000
     43     -18.1682      2.00000
     44     -18.1616      2.00000
     45     -18.1481      2.00000
     46     -18.1453      2.00000
     47     -18.0766      2.00000
     48     -18.0592      2.00000
     49     -17.5643      2.00000
     50     -17.4516      2.00000
     51     -17.4448      2.00000
     52     -17.3152      2.00000
     53     -17.2994      2.00000
     54     -17.2776      2.00000
     55     -17.2443      2.00000
     56     -17.2420      2.00000
     57     -17.2379      2.00000
     58     -17.2330      2.00000
     59     -17.2324      2.00000
     60     -17.2307      2.00000
     61     -17.2305      2.00000
     62     -17.2030      2.00000
     63     -17.1845      2.00000
     64     -17.1799      2.00000
     65     -17.1774      2.00000
     66     -17.1763      2.00000
     67     -17.1673      2.00000
     68     -17.1516      2.00000
     69     -17.1349      2.00000
     70     -17.1178      2.00000
     71     -17.1117      2.00000
     72     -17.1034      2.00000
     73     -17.0958      2.00000
     74     -17.0909      2.00000
     75     -17.0841      2.00000
     76     -17.0838      2.00000
     77     -17.0819      2.00000
     78     -17.0744      2.00000
     79     -17.0742      2.00000
     80     -17.0566      2.00000
     81     -17.0526      2.00000
     82     -17.0484      2.00000
     83     -17.0457      2.00000
     84     -17.0437      2.00000
     85     -17.0396      2.00000
     86     -17.0301      2.00000
     87     -17.0300      2.00000
     88     -17.0076      2.00000
     89     -16.9941      2.00000
     90     -16.9654      2.00000
     91     -16.9627      2.00000
     92     -16.9570      2.00000
     93     -16.9428      2.00000
     94     -16.9388      2.00000
     95     -16.9306      2.00000
     96     -16.9165      2.00000
     97     -16.9115      2.00000
     98     -16.8973      2.00000
     99     -16.8946      2.00000
    100     -16.8904      2.00000
    101     -16.8903      2.00000
    102     -16.8860      2.00000
    103     -16.8858      2.00000
    104     -16.8794      2.00000
    105     -16.8770      2.00000
    106     -16.8723      2.00000
    107     -16.8678      2.00000
    108     -16.8666      2.00000
    109     -16.8584      2.00000
    110     -16.8531      2.00000
    111     -16.8529      2.00000
    112     -16.8500      2.00000
    113     -16.8463      2.00000
    114     -16.8449      2.00000
    115     -16.8382      2.00000
    116     -16.8090      2.00000
    117     -16.8069      2.00000
    118     -16.7953      2.00000
    119     -16.7881      2.00000
    120     -16.7801      2.00000
    121     -16.7757      2.00000
    122     -16.7385      2.00000
    123     -16.7354      2.00000
    124     -16.7025      2.00000
    125     -16.6977      2.00000
    126     -16.6970      2.00000
    127     -16.6894      2.00000
    128     -16.6865      2.00000
    129     -16.6838      2.00000
    130     -16.6794      2.00000
    131     -16.6478      2.00000
    132     -16.6462      2.00000
    133     -16.6408      2.00000
    134     -16.6353      2.00000
    135     -16.6173      2.00000
    136     -16.6154      2.00000
    137     -16.6007      2.00000
    138     -16.5966      2.00000
    139     -15.5878      2.00000
    140     -15.4488      2.00000
    141     -15.4456      2.00000
    142     -15.4335      2.00000
    143     -15.4263      2.00000
    144     -15.3905      2.00000
    145     -15.3853      2.00000
    146     -15.3776      2.00000
    147     -15.3687      2.00000
    148     -15.3613      2.00000
    149     -15.3568      2.00000
    150     -15.3484      2.00000
    151     -15.3236      2.00000
    152     -15.3197      2.00000
    153     -15.3173      2.00000
    154     -15.3075      2.00000
    155     -15.2931      2.00000
    156     -15.2427      2.00000
    157     -15.2411      2.00000
    158     -15.2360      2.00000
    159     -15.2323      2.00000
    160     -15.2269      2.00000
    161     -15.2212      2.00000
    162     -15.2054      2.00000
    163     -15.2017      2.00000
    164     -15.1926      2.00000
    165     -15.1915      2.00000
    166     -15.1887      2.00000
    167     -15.1884      2.00000
    168     -15.1792      2.00000
    169     -15.1754      2.00000
    170     -15.1725      2.00000
    171     -15.1698      2.00000
    172     -15.1609      2.00000
    173     -15.1483      2.00000
    174     -15.1387      2.00000
    175     -15.1103      2.00000
    176     -15.1086      2.00000
    177     -15.0957      2.00000
    178     -15.0944      2.00000
    179     -15.0865      2.00000
    180     -15.0814      2.00000
    181     -15.0794      2.00000
    182     -15.0592      2.00000
    183     -15.0567      2.00000
    184     -15.0461      2.00000
    185     -15.0410      2.00000
    186     -15.0364      2.00000
    187     -15.0360      2.00000
    188     -15.0193      2.00000
    189     -15.0135      2.00000
    190     -14.9874      2.00000
    191     -14.9531      2.00000
    192     -14.9484      2.00000
    193     -14.9333      2.00000
    194     -14.8630      2.00000
    195     -14.7488      2.00000
    196     -14.7347      2.00000
    197     -14.6592      2.00000
    198     -14.6468      2.00000
    199      -5.3271      2.00000
    200      -5.1829      2.00000
    201      -5.1773      2.00000
    202      -5.0057      2.00000
    203      -4.9915      2.00000
    204      -4.9341      2.00000
    205      -4.9283      2.00000
    206      -4.9148      2.00000
    207      -4.9076      2.00000
    208      -4.9001      2.00000
    209      -4.8948      2.00000
    210      -4.8571      2.00000
    211      -4.8378      2.00000
    212      -4.8269      2.00000
    213      -4.8234      2.00000
    214      -4.8215      2.00000
    215      -4.8163      2.00000
    216      -4.8143      2.00000
    217      -3.2548      2.00000
    218      -3.1334      2.00000
    219      -3.0825      2.00000
    220      -3.0707      2.00000
    221      -3.0374      2.00000
    222      -3.0232      2.00000
    223      -3.0200      2.00000
    224      -3.0147      2.00000
    225      -3.0093      2.00000
    226      -2.9946      2.00000
    227      -2.9826      2.00000
    228      -2.9806      2.00000
    229      -2.9797      2.00000
    230      -2.9741      2.00000
    231      -2.9670      2.00000
    232      -2.9333      2.00000
    233      -2.9293      2.00000
    234      -2.9268      2.00000
    235      -2.8683      2.00000
    236      -2.8495      2.00000
    237      -2.8139      2.00000
    238      -2.7831      2.00000
    239      -2.7688      2.00000
    240      -2.7514      2.00000
    241      -2.7507      2.00000
    242      -2.7224      2.00000
    243      -2.6880      2.00000
    244      -2.6614      2.00000
    245      -2.6538      2.00000
    246      -2.6422      2.00000
    247      -2.6388      2.00000
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    249      -2.6056      2.00000
    250      -2.6011      2.00000
    251      -2.5745      2.00000
    252      -2.5583      2.00000
    253      -2.5545      2.00000
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    255      -2.5432      2.00000
    256      -2.5421      2.00000
    257      -2.4880      2.00000
    258      -2.4828      2.00000
    259      -2.4698      2.00000
    260      -2.4681      2.00000
    261      -2.4581      2.00000
    262      -2.4532      2.00000
    263      -2.4402      2.00000
    264      -2.4314      2.00000
    265      -2.4224      2.00000
    266      -2.4188      2.00000
    267      -2.4137      2.00000
    268      -2.4100      2.00000
    269      -2.4061      2.00000
    270      -2.3661      2.00000
    271      -2.3362      2.00000
    272      -2.3284      2.00000
    273      -2.3239      2.00000
    274      -2.2024      2.00000
    275      -1.8832      2.00000
    276      -1.8024      2.00000
    277      -1.1048      2.00000
    278      -1.0855      2.00000
    279      -1.0846      2.00000
    280      -1.0666      2.00000
    281      -1.0473      2.00000
    282      -1.0139      2.00000
    283      -0.8756      2.00000
    284      -0.8724      2.00000
    285      -0.8696      2.00000
    286      -0.8686      2.00000
    287      -0.7955      2.00000
    288      -0.7873      2.00000
    289      -0.7427      2.00000
    290      -0.7379      2.00000
    291      -0.7172      2.00000
    292      -0.6929      2.00000
    293      -0.6847      2.00000
    294      -0.6793      2.00000
    295      -0.6792      2.00000
    296      -0.6698      2.00000
    297      -0.6583      2.00000
    298      -0.6144      2.00000
    299      -0.5327      2.00000
    300      -0.5215      2.00000
    301      -0.5105      2.00000
    302      -0.5062      2.00000
    303      -0.5059      2.00000
    304      -0.4937      2.00000
    305      -0.4868      2.00000
    306      -0.4714      2.00000
    307      -0.4636      2.00000
    308      -0.4612      2.00000
    309      -0.4568      2.00000
    310      -0.4548      2.00000
    311      -0.4374      2.00000
    312      -0.4031      2.00000
    313      -0.3992      2.00000
    314      -0.3891      2.00000
    315      -0.3708      2.00000
    316      -0.3624      2.00000
    317      -0.3550      2.00000
    318      -0.3458      2.00000
    319      -0.3398      2.00000
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    477       9.2310      0.00000
    478       9.2557      0.00000
    479       9.2647      0.00000
    480       9.2732      0.00000
    481       9.3005      0.00000
    482       9.3164      0.00000
    483       9.3213      0.00000
    484       9.3422      0.00000
    485       9.3471      0.00000
    486       9.3476      0.00000
    487       9.3633      0.00000
    488       9.3694      0.00000
    489       9.3813      0.00000
    490       9.4081      0.00000
    491       9.4098      0.00000
    492       9.4197      0.00000
    493       9.4345      0.00000
    494       9.4352      0.00000
    495       9.4470      0.00000
    496       9.4486      0.00000
    497       9.4621      0.00000
    498       9.4654      0.00000
    499       9.4751      0.00000
    500       9.4877      0.00000
    501       9.4975      0.00000
    502       9.5058      0.00000
    503       9.5224      0.00000
    504       9.5533      0.00000
    505       9.5643      0.00000
    506       9.5832      0.00000
    507       9.5942      0.00000
    508       9.6216      0.00000
    509       9.6562      0.00000
    510       9.6611      0.00000
    511       9.6846      0.00000
    512       9.7049      0.00000
    513       9.7242      0.00000
    514       9.7584      0.00000
    515       9.7737      0.00000
    516       9.8021      0.00000
    517       9.8338      0.00000
    518       9.8462      0.00000
    519       9.8865      0.00000
    520       9.9056      0.00000
    521       9.9442      0.00000
    522       9.9623      0.00000

 k-point     4 :       0.5000    0.5000    0.0000
  band No.  band energies     occupation 
      1     -36.0608      2.00000
      2     -36.0600      2.00000
      3     -36.0167      2.00000
      4     -36.0165      2.00000
      5     -35.9913      2.00000
      6     -35.9904      2.00000
      7     -35.9883      2.00000
      8     -35.9880      2.00000
      9     -35.9482      2.00000
     10     -35.9481      2.00000
     11     -35.9194      2.00000
     12     -35.9193      2.00000
     13     -35.8395      2.00000
     14     -35.8394      2.00000
     15     -35.8046      2.00000
     16     -35.8036      2.00000
     17     -35.7553      2.00000
     18     -35.7551      2.00000
     19     -35.7485      2.00000
     20     -35.7484      2.00000
     21     -35.7388      2.00000
     22     -35.7385      2.00000
     23     -35.7371      2.00000
     24     -35.7371      2.00000
     25     -35.7280      2.00000
     26     -35.7273      2.00000
     27     -35.7190      2.00000
     28     -35.7189      2.00000
     29     -35.7145      2.00000
     30     -35.7137      2.00000
     31     -18.3098      2.00000
     32     -18.3070      2.00000
     33     -18.2949      2.00000
     34     -18.2899      2.00000
     35     -18.2813      2.00000
     36     -18.2812      2.00000
     37     -18.2654      2.00000
     38     -18.2558      2.00000
     39     -18.2345      2.00000
     40     -18.2282      2.00000
     41     -18.2143      2.00000
     42     -18.2129      2.00000
     43     -18.1601      2.00000
     44     -18.1579      2.00000
     45     -18.1276      2.00000
     46     -18.1198      2.00000
     47     -18.1187      2.00000
     48     -18.0276      2.00000
     49     -17.4165      2.00000
     50     -17.3967      2.00000
     51     -17.3716      2.00000
     52     -17.3683      2.00000
     53     -17.3548      2.00000
     54     -17.3467      2.00000
     55     -17.2641      2.00000
     56     -17.2457      2.00000
     57     -17.2419      2.00000
     58     -17.2369      2.00000
     59     -17.2239      2.00000
     60     -17.2163      2.00000
     61     -17.2132      2.00000
     62     -17.2103      2.00000
     63     -17.2013      2.00000
     64     -17.1930      2.00000
     65     -17.1847      2.00000
     66     -17.1636      2.00000
     67     -17.1539      2.00000
     68     -17.1518      2.00000
     69     -17.1385      2.00000
     70     -17.1367      2.00000
     71     -17.1258      2.00000
     72     -17.1200      2.00000
     73     -17.1173      2.00000
     74     -17.1108      2.00000
     75     -17.1106      2.00000
     76     -17.0881      2.00000
     77     -17.0843      2.00000
     78     -17.0762      2.00000
     79     -17.0658      2.00000
     80     -17.0533      2.00000
     81     -17.0495      2.00000
     82     -17.0467      2.00000
     83     -17.0436      2.00000
     84     -17.0363      2.00000
     85     -17.0313      2.00000
     86     -17.0217      2.00000
     87     -17.0081      2.00000
     88     -16.9948      2.00000
     89     -16.9915      2.00000
     90     -16.9758      2.00000
     91     -16.9619      2.00000
     92     -16.9456      2.00000
     93     -16.9383      2.00000
     94     -16.9380      2.00000
     95     -16.9300      2.00000
     96     -16.9209      2.00000
     97     -16.9069      2.00000
     98     -16.9028      2.00000
     99     -16.9026      2.00000
    100     -16.9003      2.00000
    101     -16.8988      2.00000
    102     -16.8896      2.00000
    103     -16.8874      2.00000
    104     -16.8789      2.00000
    105     -16.8780      2.00000
    106     -16.8755      2.00000
    107     -16.8739      2.00000
    108     -16.8650      2.00000
    109     -16.8562      2.00000
    110     -16.8528      2.00000
    111     -16.8517      2.00000
    112     -16.8410      2.00000
    113     -16.8388      2.00000
    114     -16.8340      2.00000
    115     -16.8250      2.00000
    116     -16.8075      2.00000
    117     -16.8002      2.00000
    118     -16.7947      2.00000
    119     -16.7844      2.00000
    120     -16.7841      2.00000
    121     -16.7817      2.00000
    122     -16.7634      2.00000
    123     -16.7380      2.00000
    124     -16.7321      2.00000
    125     -16.7140      2.00000
    126     -16.7129      2.00000
    127     -16.6843      2.00000
    128     -16.6797      2.00000
    129     -16.6667      2.00000
    130     -16.6618      2.00000
    131     -16.6434      2.00000
    132     -16.6421      2.00000
    133     -16.6320      2.00000
    134     -16.6263      2.00000
    135     -16.6221      2.00000
    136     -16.6177      2.00000
    137     -16.6065      2.00000
    138     -16.5999      2.00000
    139     -15.5198      2.00000
    140     -15.4836      2.00000
    141     -15.4489      2.00000
    142     -15.4287      2.00000
    143     -15.4286      2.00000
    144     -15.4194      2.00000
    145     -15.3885      2.00000
    146     -15.3867      2.00000
    147     -15.3706      2.00000
    148     -15.3570      2.00000
    149     -15.3488      2.00000
    150     -15.3453      2.00000
    151     -15.3412      2.00000
    152     -15.3267      2.00000
    153     -15.3187      2.00000
    154     -15.3148      2.00000
    155     -15.3080      2.00000
    156     -15.3022      2.00000
    157     -15.2615      2.00000
    158     -15.2611      2.00000
    159     -15.2501      2.00000
    160     -15.2477      2.00000
    161     -15.2263      2.00000
    162     -15.2246      2.00000
    163     -15.2120      2.00000
    164     -15.2055      2.00000
    165     -15.1945      2.00000
    166     -15.1910      2.00000
    167     -15.1816      2.00000
    168     -15.1772      2.00000
    169     -15.1622      2.00000
    170     -15.1585      2.00000
    171     -15.1384      2.00000
    172     -15.1228      2.00000
    173     -15.1214      2.00000
    174     -15.1148      2.00000
    175     -15.1095      2.00000
    176     -15.1085      2.00000
    177     -15.0824      2.00000
    178     -15.0803      2.00000
    179     -15.0775      2.00000
    180     -15.0695      2.00000
    181     -15.0639      2.00000
    182     -15.0627      2.00000
    183     -15.0588      2.00000
    184     -15.0522      2.00000
    185     -15.0471      2.00000
    186     -15.0446      2.00000
    187     -15.0402      2.00000
    188     -15.0073      2.00000
    189     -14.9993      2.00000
    190     -14.9856      2.00000
    191     -14.9739      2.00000
    192     -14.9530      2.00000
    193     -14.9037      2.00000
    194     -14.8541      2.00000
    195     -14.7320      2.00000
    196     -14.7256      2.00000
    197     -14.6594      2.00000
    198     -14.6495      2.00000
    199      -5.1960      2.00000
    200      -5.1206      2.00000
    201      -5.0852      2.00000
    202      -5.0825      2.00000
    203      -5.0012      2.00000
    204      -5.0009      2.00000
    205      -4.9903      2.00000
    206      -4.9436      2.00000
    207      -4.9268      2.00000
    208      -4.9219      2.00000
    209      -4.9193      2.00000
    210      -4.9075      2.00000
    211      -4.8444      2.00000
    212      -4.8343      2.00000
    213      -4.8233      2.00000
    214      -4.7920      2.00000
    215      -4.7834      2.00000
    216      -4.7419      2.00000
    217      -3.3140      2.00000
    218      -3.3051      2.00000
    219      -3.2340      2.00000
    220      -3.2258      2.00000
    221      -3.2086      2.00000
    222      -3.1895      2.00000
    223      -3.1588      2.00000
    224      -3.0079      2.00000
    225      -2.9925      2.00000
    226      -2.9889      2.00000
    227      -2.9671      2.00000
    228      -2.9634      2.00000
    229      -2.9536      2.00000
    230      -2.9117      2.00000
    231      -2.8869      2.00000
    232      -2.8832      2.00000
    233      -2.8674      2.00000
    234      -2.8574      2.00000
    235      -2.8538      2.00000
    236      -2.8529      2.00000
    237      -2.8422      2.00000
    238      -2.8325      2.00000
    239      -2.8260      2.00000
    240      -2.8001      2.00000
    241      -2.7948      2.00000
    242      -2.7752      2.00000
    243      -2.7556      2.00000
    244      -2.6764      2.00000
    245      -2.6661      2.00000
    246      -2.6410      2.00000
    247      -2.6344      2.00000
    248      -2.6263      2.00000
    249      -2.6225      2.00000
    250      -2.6116      2.00000
    251      -2.5858      2.00000
    252      -2.5653      2.00000
    253      -2.5528      2.00000
    254      -2.5520      2.00000
    255      -2.4855      2.00000
    256      -2.4710      2.00000
    257      -2.4620      2.00000
    258      -2.4504      2.00000
    259      -2.4460      2.00000
    260      -2.4445      2.00000
    261      -2.4340      2.00000
    262      -2.4324      2.00000
    263      -2.4060      2.00000
    264      -2.3689      2.00000
    265      -2.3652      2.00000
    266      -2.3462      2.00000
    267      -2.3440      2.00000
    268      -2.3346      2.00000
    269      -2.3329      2.00000
    270      -2.3214      2.00000
    271      -2.3078      2.00000
    272      -2.2869      2.00000
    273      -2.2126      2.00000
    274      -2.1783      2.00000
    275      -1.8854      2.00000
    276      -1.7810      2.00000
    277      -1.0550      2.00000
    278      -0.9902      2.00000
    279      -0.9859      2.00000
    280      -0.9852      2.00000
    281      -0.9827      2.00000
    282      -0.9569      2.00000
    283      -0.9539      2.00000
    284      -0.8510      2.00000
    285      -0.8282      2.00000
    286      -0.8139      2.00000
    287      -0.7994      2.00000
    288      -0.7971      2.00000
    289      -0.7872      2.00000
    290      -0.7822      2.00000
    291      -0.7616      2.00000
    292      -0.6833      2.00000
    293      -0.6688      2.00000
    294      -0.6216      2.00000
    295      -0.6137      2.00000
    296      -0.5840      2.00000
    297      -0.5750      2.00000
    298      -0.5720      2.00000
    299      -0.5604      2.00000
    300      -0.5541      2.00000
    301      -0.5510      2.00000
    302      -0.5491      2.00000
    303      -0.5440      2.00000
    304      -0.4892      2.00000
    305      -0.4870      2.00000
    306      -0.4848      2.00000
    307      -0.4767      2.00000
    308      -0.4713      2.00000
    309      -0.4597      2.00000
    310      -0.4581      2.00000
    311      -0.4342      2.00000
    312      -0.4282      2.00000
    313      -0.4194      2.00000
    314      -0.3996      2.00000
    315      -0.3954      2.00000
    316      -0.3520      2.00000
    317      -0.3501      2.00000
    318      -0.3391      2.00000
    319      -0.3187      2.00000
    320      -0.3131      2.00000
    321      -0.3120      2.00000
    322      -0.2969      2.00000
    323      -0.2716      2.00000
    324      -0.2527      2.00000
    325      -0.2468      2.00000
    326      -0.2466      2.00000
    327      -0.2039      2.00000
    328      -0.1933      2.00000
    329      -0.1874      2.00000
    330      -0.1473      2.00000
    331      -0.1050      2.00000
    332      -0.0914      2.00000
    333      -0.0515      2.00000
    334      -0.0485      2.00000
    335      -0.0455      2.00000
    336      -0.0290      2.00000
    337       0.0232      2.00000
    338       0.0431      2.00000
    339       0.0721      2.00000
    340       0.0897      2.00000
    341       0.0930      2.00000
    342       0.1098      2.00000
    343       0.1418      2.00000
    344       0.1485      2.00000
    345       0.1699      2.00000
    346       0.1745      2.00000
    347       0.1756      2.00000
    348       0.1831      2.00000
    349       0.2056      2.00000
    350       0.2067      2.00000
    351       0.2293      2.00000
    352       0.2338      2.00000
    353       0.2791      2.00000
    354       0.3082      2.00000
    355       0.3238      2.00000
    356       0.3310      2.00000
    357       0.3390      2.00000
    358       0.4174      2.00000
    359       0.4340      2.00000
    360       0.4551      2.00000
    361       0.4756      2.00000
    362       0.4959      2.00000
    363       0.5005      2.00000
    364       0.5051      2.00000
    365       0.5200      2.00000
    366       0.5649      2.00000
    367       0.8531      2.00000
    368       0.8753      2.00000
    369       0.9156      2.00000
    370       0.9271      2.00000
    371       0.9301      2.00000
    372       0.9308      2.00000
    373       0.9828      2.00000
    374       1.0251      2.00000
    375       1.0565      2.00000
    376       1.0691      2.00000
    377       1.0867      2.00000
    378       1.0897      2.00000
    379       1.1410      2.00000
    380       1.1484      2.00000
    381       1.1533      2.00000
    382       1.1746      2.00000
    383       1.1884      2.00000
    384       1.1999      2.00000
    385       1.2157      2.00000
    386       1.2202      2.00000
    387       1.2256      2.00000
    388       1.2281      2.00000
    389       1.2598      2.00000
    390       1.2651      2.00000
    391       1.2682      2.00000
    392       1.2772      2.00000
    393       1.2961      2.00000
    394       1.2986      2.00000
    395       1.3158      2.00000
    396       1.3166      2.00000
    397       1.3334      2.00000
    398       1.3338      2.00000
    399       1.3618      2.00000
    400       1.3655      2.00000
    401       1.3678      2.00000
    402       1.3881      2.00000
    403       1.4132      2.00000
    404       1.4175      2.00000
    405       1.4384      2.00000
    406       1.4421      2.00000
    407       1.4649      2.00000
    408       1.4746      2.00000
    409       1.4805      2.00000
    410       1.4860      2.00000
    411       1.5083      2.00000
    412       1.5112      2.00000
    413       1.5470      2.00000
    414       1.5496      2.00000
    415       1.5606      2.00000
    416       1.5682      2.00000
    417       1.5684      2.00000
    418       1.5831      2.00000
    419       1.5931      2.00000
    420       1.6059      2.00000
    421       1.6123      2.00000
    422       1.6288      2.00000
    423       1.6412      2.00000
    424       1.6842      2.00000
    425       1.7001      2.00000
    426       1.7570      2.00000
    427       1.7669      2.00000
    428       1.7703      2.00000
    429       1.7978      2.00000
    430       1.7988      2.00000
    431       1.8034      2.00000
    432       1.8153      2.00000
    433       7.6978      0.00000
    434       8.0990      0.00000
    435       8.1660      0.00000
    436       8.1688      0.00000
    437       8.1995      0.00000
    438       8.4149      0.00000
    439       8.4244      0.00000
    440       8.4531      0.00000
    441       8.4691      0.00000
    442       8.4809      0.00000
    443       8.5017      0.00000
    444       8.5609      0.00000
    445       8.5692      0.00000
    446       8.5895      0.00000
    447       8.6074      0.00000
    448       8.6386      0.00000
    449       8.6681      0.00000
    450       8.7501      0.00000
    451       8.7620      0.00000
    452       8.7936      0.00000
    453       8.8197      0.00000
    454       8.8294      0.00000
    455       8.8718      0.00000
    456       8.8842      0.00000
    457       8.8909      0.00000
    458       8.9011      0.00000
    459       8.9083      0.00000
    460       8.9295      0.00000
    461       8.9468      0.00000
    462       8.9607      0.00000
    463       8.9678      0.00000
    464       8.9933      0.00000
    465       9.0206      0.00000
    466       9.0541      0.00000
    467       9.0823      0.00000
    468       9.0944      0.00000
    469       9.1141      0.00000
    470       9.1381      0.00000
    471       9.1452      0.00000
    472       9.1582      0.00000
    473       9.1623      0.00000
    474       9.1840      0.00000
    475       9.2273      0.00000
    476       9.2304      0.00000
    477       9.2430      0.00000
    478       9.2487      0.00000
    479       9.2496      0.00000
    480       9.2829      0.00000
    481       9.3191      0.00000
    482       9.3217      0.00000
    483       9.3258      0.00000
    484       9.3461      0.00000
    485       9.3609      0.00000
    486       9.3617      0.00000
    487       9.3687      0.00000
    488       9.3708      0.00000
    489       9.3838      0.00000
    490       9.4056      0.00000
    491       9.4076      0.00000
    492       9.4152      0.00000
    493       9.4230      0.00000
    494       9.4335      0.00000
    495       9.4404      0.00000
    496       9.4560      0.00000
    497       9.4576      0.00000
    498       9.4641      0.00000
    499       9.4689      0.00000
    500       9.4859      0.00000
    501       9.4962      0.00000
    502       9.5141      0.00000
    503       9.5281      0.00000
    504       9.5404      0.00000
    505       9.5789      0.00000
    506       9.5836      0.00000
    507       9.5925      0.00000
    508       9.6094      0.00000
    509       9.6541      0.00000
    510       9.6648      0.00000
    511       9.6861      0.00000
    512       9.6925      0.00000
    513       9.7156      0.00000
    514       9.7322      0.00000
    515       9.7650      0.00000
    516       9.7839      0.00000
    517       9.8064      0.00000
    518       9.8259      0.00000
    519       9.8747      0.00000
    520       9.8940      0.00000
    521       9.9344      0.00000
    522       9.9870      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
 12.382 -15.081   0.026  -0.067  -0.039  -0.033   0.084   0.049
-15.081  18.390  -0.033   0.085   0.049   0.042  -0.107  -0.062
  0.026  -0.033  -8.578   0.030   0.019  10.324  -0.040  -0.025
 -0.067   0.085   0.030  -8.656  -0.049  -0.040  10.428   0.065
 -0.039   0.049   0.019  -0.049  -8.599  -0.025   0.065  10.351
 -0.033   0.042  10.324  -0.040  -0.025 -12.276   0.054   0.034
  0.084  -0.107  -0.040  10.428   0.065   0.054 -12.416  -0.087
  0.049  -0.062  -0.025   0.065  10.351   0.034  -0.087 -12.313
 total augmentation occupancy for first ion, spin component:           1
  2.912   0.518  -0.096   0.253   0.150  -0.041   0.111   0.065
  0.518   0.137  -0.091   0.238   0.138  -0.023   0.062   0.036
 -0.096  -0.091   2.209  -0.044  -0.039   0.265  -0.042  -0.029
  0.253   0.238  -0.044   2.381   0.103  -0.042   0.382   0.073
  0.150   0.138  -0.039   0.103   2.244  -0.028   0.073   0.294
 -0.041  -0.023   0.265  -0.042  -0.028   0.036  -0.013  -0.008
  0.111   0.062  -0.042   0.382   0.073  -0.013   0.071   0.022
  0.065   0.036  -0.029   0.073   0.294  -0.008   0.022   0.045


------------------------ 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    0.44: real time    0.44
    STRESS:  cpu time    1.33: real time    1.33
    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  3158.96112  3158.96112  3158.96112
  Ewald  -16839.82662-16835.02167-15865.21233   -15.35511    -5.96412   -99.68003
  Hartree  5609.69076  5624.42904  6056.50762    -7.85183   -12.46618   -25.75514
  E(xc)   -4053.27240 -4053.39649 -4048.74519    -0.04674    -0.00252    -0.29331
  Local   -2027.65233 -2056.36541 -3376.28333    21.07345    20.96722   104.63293
  n-local -2180.48800 -2181.19275 -2196.27797     0.23051     0.61534    -0.75042
  augment  1163.77944  1164.41935  1164.47150     0.11101    -0.16444     1.35619
  Kinetic 15122.95263 15133.94114 15062.23887     1.68923    -3.61298    21.60545
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total     -45.85541   -44.22568   -44.33972    -0.14949    -0.62767     1.11567
  in kB     -44.84077   -43.24710   -43.35861    -0.14618    -0.61378     1.09098
  external pressure =      -43.82 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
 -----------------------------------------------------------------------------------------------
   0.844E+02 0.360E+00 0.998E+02   -.100E+03 0.102E+02 -.127E+03   0.158E+02 -.106E+02 0.274E+02   0.778E-04 -.903E-04 0.874E-04
   0.839E+02 -.174E+01 0.928E+02   -.991E+02 0.130E+02 -.121E+03   0.152E+02 -.112E+02 0.278E+02   -.371E-04 -.205E-04 -.860E-04
   0.941E+02 0.604E+01 0.112E+03   -.111E+03 0.363E+01 -.139E+03   0.173E+02 -.967E+01 0.271E+02   -.195E-04 -.308E-04 0.180E-03
   -.941E+02 -.602E+01 -.111E+03   0.111E+03 -.366E+01 0.139E+03   -.173E+02 0.968E+01 -.271E+02   0.203E-04 0.290E-04 -.177E-03
   -.838E+02 0.175E+01 -.928E+02   0.990E+02 -.130E+02 0.121E+03   -.152E+02 0.112E+02 -.278E+02   0.376E-04 0.178E-04 0.856E-04
   -.844E+02 -.397E+00 -.999E+02   0.100E+03 -.102E+02 0.127E+03   -.158E+02 0.106E+02 -.274E+02   -.826E-04 0.903E-04 -.915E-04
   -.436E+02 0.775E+02 0.984E+02   0.446E+02 -.986E+02 -.125E+03   -.110E+01 0.211E+02 0.264E+02   0.138E-03 -.330E-03 -.108E-03
   -.403E+02 0.753E+02 0.916E+02   0.386E+02 -.947E+02 -.119E+03   0.174E+01 0.194E+02 0.274E+02   0.340E-04 -.251E-04 -.101E-03
   -.517E+02 0.788E+02 0.111E+03   0.533E+02 -.992E+02 -.138E+03   -.158E+01 0.203E+02 0.267E+02   0.466E-04 -.680E-04 0.175E-04
   0.517E+02 -.788E+02 -.111E+03   -.533E+02 0.992E+02 0.138E+03   0.157E+01 -.203E+02 -.267E+02   -.453E-04 0.686E-04 -.190E-04
   0.403E+02 -.753E+02 -.916E+02   -.386E+02 0.947E+02 0.119E+03   -.173E+01 -.194E+02 -.275E+02   -.324E-04 0.245E-04 0.103E-03
   0.437E+02 -.775E+02 -.984E+02   -.447E+02 0.986E+02 0.125E+03   0.111E+01 -.211E+02 -.264E+02   -.138E-03 0.330E-03 0.107E-03
   -.409E+02 -.744E+02 0.100E+03   0.577E+02 0.836E+02 -.128E+03   -.168E+02 -.918E+01 0.279E+02   0.570E-04 0.996E-04 0.167E-04
   -.428E+02 -.714E+02 0.926E+02   0.599E+02 0.794E+02 -.120E+03   -.171E+02 -.793E+01 0.278E+02   0.106E-04 0.385E-04 -.945E-04
   -.411E+02 -.825E+02 0.112E+03   0.577E+02 0.930E+02 -.139E+03   -.166E+02 -.105E+02 0.271E+02   0.340E-04 0.534E-04 0.747E-04
   0.411E+02 0.825E+02 -.112E+03   -.577E+02 -.930E+02 0.139E+03   0.166E+02 0.105E+02 -.271E+02   -.330E-04 -.528E-04 -.695E-04
   0.428E+02 0.714E+02 -.926E+02   -.599E+02 -.794E+02 0.120E+03   0.171E+02 0.794E+01 -.278E+02   -.116E-04 -.369E-04 0.970E-04
   0.409E+02 0.744E+02 -.100E+03   -.577E+02 -.836E+02 0.128E+03   0.168E+02 0.918E+01 -.279E+02   -.539E-04 -.969E-04 -.197E-04
   -.885E+02 -.858E+00 0.905E+02   0.105E+03 -.976E+01 -.117E+03   -.166E+02 0.106E+02 0.267E+02   -.257E-04 0.921E-04 0.136E-03
   -.105E+03 -.707E+01 0.106E+03   0.124E+03 -.149E+01 -.132E+03   -.186E+02 0.856E+01 0.264E+02   0.580E-05 0.977E-05 0.339E-04
   -.906E+02 -.425E+01 0.109E+03   0.109E+03 -.439E+01 -.136E+03   -.183E+02 0.862E+01 0.269E+02   -.142E-04 0.486E-04 -.691E-04
   0.906E+02 0.422E+01 -.110E+03   -.109E+03 0.441E+01 0.137E+03   0.183E+02 -.861E+01 -.269E+02   0.136E-04 -.507E-04 0.727E-04
   0.105E+03 0.708E+01 -.106E+03   -.124E+03 0.147E+01 0.132E+03   0.186E+02 -.856E+01 -.264E+02   -.298E-05 -.120E-04 -.385E-04
   0.885E+02 0.884E+00 -.905E+02   -.105E+03 0.974E+01 0.117E+03   0.166E+02 -.106E+02 -.267E+02   0.271E-04 -.924E-04 -.139E-03
   0.437E+02 -.728E+02 0.958E+02   -.424E+02 0.916E+02 -.123E+03   -.131E+01 -.189E+02 0.277E+02   -.155E-04 0.107E-03 0.101E-03
   0.591E+02 -.844E+02 0.106E+03   -.602E+02 0.104E+03 -.133E+03   0.105E+01 -.199E+02 0.269E+02   -.669E-05 -.137E-05 0.164E-04
   0.489E+02 -.753E+02 0.105E+03   -.476E+02 0.937E+02 -.132E+03   -.138E+01 -.184E+02 0.273E+02   -.771E-05 0.876E-04 -.119E-03
   -.489E+02 0.753E+02 -.105E+03   0.476E+02 -.936E+02 0.132E+03   0.138E+01 0.184E+02 -.273E+02   0.881E-05 -.903E-04 0.122E-03
   -.592E+02 0.844E+02 -.106E+03   0.602E+02 -.104E+03 0.133E+03   -.105E+01 0.199E+02 -.269E+02   0.667E-05 0.341E-05 -.236E-04
   -.437E+02 0.728E+02 -.958E+02   0.423E+02 -.917E+02 0.123E+03   0.131E+01 0.189E+02 -.277E+02   0.169E-04 -.106E-03 -.922E-04
   0.451E+02 0.771E+02 0.910E+02   -.629E+02 -.860E+02 -.118E+03   0.178E+02 0.885E+01 0.268E+02   -.686E-05 -.333E-04 0.142E-03
   0.464E+02 0.952E+02 0.105E+03   -.634E+02 -.107E+03 -.131E+03   0.170E+02 0.113E+02 0.265E+02   -.805E-05 0.998E-06 0.245E-04
   0.442E+02 0.816E+02 0.109E+03   -.613E+02 -.925E+02 -.135E+03   0.171E+02 0.109E+02 0.268E+02   0.430E-04 -.640E-04 -.115E-03
   -.442E+02 -.816E+02 -.109E+03   0.613E+02 0.925E+02 0.135E+03   -.171E+02 -.109E+02 -.268E+02   -.475E-04 0.680E-04 0.115E-03
   -.464E+02 -.953E+02 -.105E+03   0.634E+02 0.107E+03 0.131E+03   -.170E+02 -.113E+02 -.265E+02   0.598E-05 0.716E-06 -.286E-04
   -.451E+02 -.771E+02 -.910E+02   0.629E+02 0.860E+02 0.118E+03   -.178E+02 -.884E+01 -.268E+02   0.632E-05 0.321E-04 -.142E-03
   -.599E+02 -.273E+02 -.171E+01   0.857E+02 0.464E+02 0.188E+01   -.259E+02 -.192E+02 -.166E+00   0.497E-04 -.112E-04 0.738E-04
   -.641E+02 -.218E+02 -.450E+01   0.900E+02 0.406E+02 0.389E+01   -.259E+02 -.188E+02 0.607E+00   -.533E-05 -.116E-04 -.692E-04
   -.649E+02 -.250E+02 0.117E+02   0.904E+02 0.445E+02 -.119E+02   -.255E+02 -.195E+02 0.263E+00   0.273E-04 0.947E-05 -.114E-04
   0.649E+02 0.249E+02 -.116E+02   -.904E+02 -.445E+02 0.119E+02   0.255E+02 0.195E+02 -.267E+00   -.252E-04 -.669E-05 0.147E-04
   0.641E+02 0.218E+02 0.450E+01   -.900E+02 -.406E+02 -.390E+01   0.259E+02 0.188E+02 -.603E+00   0.390E-05 0.115E-04 0.650E-04
   0.599E+02 0.273E+02 0.168E+01   -.857E+02 -.465E+02 -.185E+01   0.259E+02 0.192E+02 0.166E+00   -.481E-04 0.122E-04 -.758E-04
   0.548E+02 -.388E+02 -.700E+01   -.847E+02 0.508E+02 0.744E+01   0.298E+02 -.120E+02 -.434E+00   0.500E-04 0.613E-04 0.108E-03
   0.507E+02 -.452E+02 -.972E+01   -.799E+02 0.580E+02 0.969E+01   0.292E+02 -.128E+02 0.295E-01   0.908E-05 -.527E-05 -.643E-04
   0.564E+02 -.420E+02 0.322E+01   -.863E+02 0.546E+02 -.250E+01   0.299E+02 -.127E+02 -.718E+00   0.218E-04 0.918E-05 0.449E-05
   -.564E+02 0.420E+02 -.319E+01   0.863E+02 -.546E+02 0.247E+01   -.299E+02 0.127E+02 0.714E+00   -.212E-04 -.107E-04 -.310E-05
   -.506E+02 0.452E+02 0.974E+01   0.799E+02 -.581E+02 -.972E+01   -.292E+02 0.128E+02 -.237E-01   -.899E-05 0.569E-05 0.612E-04
   -.548E+02 0.388E+02 0.692E+01   0.847E+02 -.508E+02 -.736E+01   -.298E+02 0.120E+02 0.432E+00   -.528E-04 -.615E-04 -.108E-03
   0.908E+01 0.711E+02 -.124E+01   -.462E+01 -.103E+03 0.834E+00   -.445E+01 0.321E+02 0.407E+00   -.135E-04 0.108E-03 0.117E-03
   0.134E+02 0.673E+02 -.595E+01   -.994E+01 -.990E+02 0.534E+01   -.350E+01 0.317E+02 0.610E+00   -.178E-04 0.828E-05 -.598E-04
   0.789E+01 0.672E+02 0.965E+01   -.399E+01 -.994E+02 -.964E+01   -.390E+01 0.322E+02 -.141E-01   -.482E-04 0.105E-03 0.475E-04
   -.788E+01 -.672E+02 -.960E+01   0.399E+01 0.994E+02 0.960E+01   0.389E+01 -.322E+02 0.105E-01   0.477E-04 -.107E-03 -.444E-04
   -.134E+02 -.673E+02 0.594E+01   0.992E+01 0.990E+02 -.534E+01   0.350E+01 -.317E+02 -.606E+00   0.183E-04 -.816E-05 0.573E-04
   -.911E+01 -.711E+02 0.120E+01   0.465E+01 0.103E+03 -.802E+00   0.445E+01 -.321E+02 -.401E+00   0.111E-04 -.108E-03 -.121E-03
   -.814E+02 0.590E+01 -.611E+01   0.109E+03 0.972E+01 0.709E+01   -.279E+02 -.156E+02 -.100E+01   0.356E-04 -.889E-04 0.141E-03
   -.872E+02 0.117E+02 -.159E+02   0.116E+03 0.295E+01 0.179E+02   -.286E+02 -.147E+02 -.207E+01   -.935E-05 -.834E-05 -.586E-04
   -.876E+02 0.124E+02 0.767E+01   0.116E+03 0.257E+01 -.784E+01   -.286E+02 -.150E+02 0.164E+00   -.818E-04 -.693E-04 0.464E-04
   0.876E+02 -.124E+02 -.757E+01   -.116E+03 -.259E+01 0.773E+01   0.286E+02 0.150E+02 -.155E+00   0.788E-04 0.671E-04 -.440E-04
   0.872E+02 -.117E+02 0.158E+02   -.116E+03 -.297E+01 -.179E+02   0.286E+02 0.147E+02 0.206E+01   0.838E-05 0.714E-05 0.553E-04
   0.815E+02 -.592E+01 0.602E+01   -.109E+03 -.971E+01 -.699E+01   0.279E+02 0.156E+02 0.988E+00   -.403E-04 0.847E-04 -.142E-03
   0.310E+02 -.818E+02 0.596E+01   -.577E+02 0.992E+02 -.748E+01   0.267E+02 -.175E+02 0.156E+01   -.440E-04 -.866E-04 0.693E-04
   0.333E+02 -.833E+02 -.834E+01   -.604E+02 0.101E+03 0.935E+01   0.270E+02 -.176E+02 -.102E+01   0.158E-04 0.905E-05 -.551E-04
   0.324E+02 -.782E+02 0.175E+02   -.594E+02 0.950E+02 -.191E+02   0.271E+02 -.169E+02 0.163E+01   -.348E-04 0.474E-04 -.451E-05
   -.324E+02 0.782E+02 -.174E+02   0.595E+02 -.951E+02 0.191E+02   -.271E+02 0.169E+02 -.163E+01   0.340E-04 -.438E-04 0.900E-05
   -.333E+02 0.833E+02 0.834E+01   0.604E+02 -.101E+03 -.935E+01   -.270E+02 0.176E+02 0.101E+01   -.140E-04 -.867E-05 0.539E-04
   -.310E+02 0.817E+02 -.600E+01   0.576E+02 -.992E+02 0.752E+01   -.267E+02 0.174E+02 -.156E+01   0.431E-04 0.877E-04 -.740E-04
   0.471E+02 0.683E+02 -.122E+02   -.478E+02 -.100E+03 0.134E+02   0.661E+00 0.318E+02 -.117E+01   0.122E-04 0.543E-04 0.107E-03
   0.542E+02 0.710E+02 -.142E+02   -.558E+02 -.103E+03 0.160E+02   0.159E+01 0.322E+02 -.175E+01   -.980E-05 0.894E-05 -.603E-04
   0.540E+02 0.669E+02 0.770E+01   -.553E+02 -.989E+02 -.801E+01   0.125E+01 0.321E+02 0.309E+00   -.158E-04 -.134E-04 0.148E-04
   -.540E+02 -.669E+02 -.764E+01   0.552E+02 0.989E+02 0.795E+01   -.124E+01 -.321E+02 -.304E+00   0.140E-04 0.159E-04 -.114E-04
   -.542E+02 -.710E+02 0.142E+02   0.558E+02 0.103E+03 -.160E+02   -.159E+01 -.322E+02 0.175E+01   0.964E-05 -.627E-05 0.595E-04
   -.471E+02 -.683E+02 0.122E+02   0.478E+02 0.100E+03 -.133E+02   -.660E+00 -.318E+02 0.117E+01   -.131E-04 -.581E-04 -.109E-03
   0.269E+02 -.386E+01 -.478E+02   -.442E+02 0.748E+01 0.788E+02   0.170E+02 -.368E+01 -.299E+02   -.489E-03 0.101E-03 0.521E-03
   0.300E+00 0.266E-01 -.487E+02   -.654E-01 -.166E+00 0.813E+02   -.234E+00 0.141E+00 -.326E+02   0.239E-05 -.158E-05 -.122E-03
   0.624E+00 -.863E+00 0.355E+02   -.152E+01 0.176E+01 -.677E+02   0.915E+00 -.912E+00 0.323E+02   0.231E-05 0.990E-06 -.512E-04
   -.607E+00 0.839E+00 -.355E+02   0.150E+01 -.173E+01 0.677E+02   -.919E+00 0.911E+00 -.323E+02   -.118E-05 -.188E-05 0.513E-04
   -.297E+00 -.314E-01 0.487E+02   0.600E-01 0.173E+00 -.814E+02   0.236E+00 -.142E+00 0.326E+02   -.398E-05 -.103E-05 0.121E-03
   -.271E+02 0.395E+01 0.478E+02   0.444E+02 -.760E+01 -.787E+02   -.171E+02 0.370E+01 0.299E+02   0.494E-03 -.102E-03 -.527E-03
   0.103E+03 0.451E+02 -.954E+01   -.101E+03 -.454E+02 0.990E+01   -.180E+01 0.360E+00 -.377E+00   -.106E-03 -.176E-03 0.187E-03
   0.111E+03 0.511E+02 -.248E+02   -.109E+03 -.521E+02 0.247E+02   -.191E+01 0.103E+01 0.113E+00   -.175E-04 -.457E-04 -.151E-03
   0.106E+03 0.480E+02 0.184E+02   -.104E+03 -.487E+02 -.182E+02   -.194E+01 0.665E+00 -.176E+00   -.248E-04 -.133E-03 0.302E-05
   -.106E+03 -.480E+02 -.184E+02   0.104E+03 0.487E+02 0.182E+02   0.194E+01 -.665E+00 0.177E+00   0.261E-04 0.135E-03 0.596E-05
   -.111E+03 -.510E+02 0.248E+02   0.109E+03 0.521E+02 -.247E+02   0.191E+01 -.103E+01 -.112E+00   0.188E-04 0.394E-04 0.146E-03
   -.103E+03 -.452E+02 0.949E+01   0.101E+03 0.454E+02 -.984E+01   0.180E+01 -.358E+00 0.376E+00   0.109E-03 0.165E-03 -.190E-03
   -.998E+02 0.594E+02 -.117E+02   0.993E+02 -.574E+02 0.112E+02   0.786E+00 -.194E+01 0.253E+00   0.290E-03 0.770E-06 0.187E-03
   -.100E+03 0.706E+02 -.253E+02   0.100E+03 -.685E+02 0.251E+02   0.773E-01 -.214E+01 0.155E+00   0.512E-04 0.281E-04 -.126E-03
   -.943E+02 0.680E+02 0.160E+02   0.939E+02 -.659E+02 -.159E+02   0.390E+00 -.207E+01 -.458E-01   0.112E-03 -.397E-06 -.362E-05
   0.943E+02 -.681E+02 -.160E+02   -.939E+02 0.660E+02 0.159E+02   -.389E+00 0.207E+01 0.474E-01   -.110E-03 -.172E-05 0.521E-05
   0.100E+03 -.707E+02 0.253E+02   -.100E+03 0.685E+02 -.252E+02   -.758E-01 0.214E+01 -.156E+00   -.465E-04 -.229E-04 0.120E-03
   0.999E+02 -.594E+02 0.116E+02   -.995E+02 0.573E+02 -.111E+02   -.791E+00 0.194E+01 -.254E+00   -.290E-03 -.126E-05 -.183E-03
   -.166E+02 -.104E+03 -.116E+02   0.151E+02 0.102E+03 0.121E+02   0.154E+01 0.182E+01 -.355E+00   -.977E-04 0.226E-03 0.846E-04
   -.106E+02 -.120E+03 -.254E+02   0.873E+01 0.119E+03 0.252E+02   0.184E+01 0.111E+01 0.215E+00   -.738E-05 0.348E-04 -.139E-03
   -.873E+01 -.118E+03 0.182E+02   0.725E+01 0.117E+03 -.182E+02   0.148E+01 0.138E+01 -.718E-01   -.428E-04 0.142E-03 -.152E-07
   0.866E+01 0.118E+03 -.182E+02   -.719E+01 -.117E+03 0.181E+02   -.148E+01 -.138E+01 0.704E-01   0.445E-04 -.145E-03 0.345E-05
   0.106E+02 0.120E+03 0.254E+02   -.878E+01 -.119E+03 -.252E+02   -.184E+01 -.111E+01 -.213E+00   0.302E-05 -.339E-04 0.137E-03
   0.166E+02 0.104E+03 0.116E+02   -.152E+02 -.102E+03 -.121E+02   -.154E+01 -.182E+01 0.357E+00   0.939E-04 -.219E-03 -.911E-04
   0.388E+01 0.281E+01 -.682E+02   -.384E+01 -.278E+01 0.682E+02   -.349E-01 -.377E-01 -.634E-01   0.891E-06 -.857E-05 -.124E-03
   0.841E+00 0.239E+01 -.312E+02   -.767E+00 -.233E+01 0.316E+02   -.741E-01 -.618E-01 -.470E+00   -.125E-04 -.698E-05 0.127E-03
   0.802E+01 -.178E+01 -.496E+02   -.799E+01 0.160E+01 0.498E+02   -.415E-01 0.161E+00 -.217E+00   0.275E-04 0.847E-04 0.466E-05
   -.832E+00 -.244E+01 0.312E+02   0.759E+00 0.238E+01 -.316E+02   0.743E-01 0.631E-01 0.472E+00   0.132E-04 0.652E-05 -.123E-03
   -.388E+01 -.277E+01 0.682E+02   0.384E+01 0.274E+01 -.683E+02   0.342E-01 0.377E-01 0.621E-01   -.152E-05 0.923E-05 0.125E-03
   -.801E+01 0.181E+01 0.495E+02   0.798E+01 -.163E+01 -.497E+02   0.416E-01 -.163E+00 0.218E+00   -.316E-04 -.855E-04 -.111E-04
   0.955E+01 -.284E+01 -.590E+02   -.931E+01 0.273E+01 0.593E+02   -.240E+00 0.108E+00 -.320E+00   0.343E-04 -.678E-04 0.198E-03
   0.131E+01 0.210E+01 -.494E+02   -.131E+01 -.208E+01 0.493E+02   -.119E-02 -.231E-01 0.295E-01   0.160E-04 0.787E-05 0.601E-05
   -.498E+00 0.194E+01 -.430E+02   0.593E+00 -.183E+01 0.432E+02   -.990E-01 -.104E+00 -.183E+00   -.535E-04 -.475E-04 -.211E-03
   0.422E+00 -.195E+01 0.430E+02   -.520E+00 0.184E+01 -.432E+02   0.101E+00 0.105E+00 0.182E+00   0.532E-04 0.527E-04 0.215E-03
   -.131E+01 -.210E+01 0.493E+02   0.131E+01 0.207E+01 -.493E+02   0.667E-03 0.230E-01 -.291E-01   -.140E-04 -.605E-05 -.141E-04
   -.948E+01 0.286E+01 0.590E+02   0.923E+01 -.276E+01 -.594E+02   0.239E+00 -.109E+00 0.321E+00   -.348E-04 0.615E-04 -.190E-03
   0.898E+01 0.393E+02 -.325E+01   -.100E+02 -.387E+02 0.344E+01   0.994E+00 -.577E+00 -.281E+00   -.271E-04 0.853E-05 0.546E-04
   0.875E+01 0.397E+02 -.803E+01   -.988E+01 -.388E+02 0.791E+01   0.113E+01 -.850E+00 0.125E+00   -.136E-04 -.794E-05 -.587E-04
   0.103E+02 0.422E+02 0.879E+01   -.112E+02 -.416E+02 -.868E+01   0.898E+00 -.645E+00 -.912E-01   -.431E-04 0.663E-05 0.608E-04
   -.103E+02 -.422E+02 -.875E+01   0.112E+02 0.416E+02 0.864E+01   -.899E+00 0.647E+00 0.938E-01   0.412E-04 -.596E-05 -.576E-04
   -.872E+01 -.397E+02 0.802E+01   0.985E+01 0.388E+02 -.790E+01   -.113E+01 0.848E+00 -.124E+00   0.146E-04 0.676E-05 0.568E-04
   -.901E+01 -.394E+02 0.321E+01   0.101E+02 0.387E+02 -.340E+01   -.990E+00 0.577E+00 0.283E+00   0.256E-04 -.945E-05 -.548E-04
   -.392E+02 -.119E+02 -.102E+01   0.392E+02 0.107E+02 0.679E+00   0.419E-01 0.124E+01 0.416E+00   0.375E-04 -.818E-04 0.145E-03
   -.400E+02 -.125E+02 -.613E+01   0.398E+02 0.112E+02 0.600E+01   0.200E+00 0.136E+01 0.132E+00   0.132E-04 -.730E-05 -.597E-04
   -.399E+02 -.110E+02 0.975E+01   0.398E+02 0.972E+01 -.964E+01   0.774E-02 0.128E+01 -.126E+00   0.160E-04 -.587E-05 -.502E-04
   0.399E+02 0.110E+02 -.973E+01   -.399E+02 -.973E+01 0.962E+01   -.958E-02 -.128E+01 0.127E+00   -.157E-04 0.738E-05 0.543E-04
   0.399E+02 0.126E+02 0.614E+01   -.397E+02 -.112E+02 -.601E+01   -.197E+00 -.136E+01 -.132E+00   -.117E-04 0.649E-05 0.585E-04
   0.392E+02 0.119E+02 0.100E+01   -.392E+02 -.107E+02 -.654E+00   -.383E-01 -.125E+01 -.420E+00   -.365E-04 0.805E-04 -.144E-03
   0.290E+02 -.275E+02 -.596E+01   -.278E+02 0.282E+02 0.572E+01   -.122E+01 -.685E+00 0.224E+00   -.188E-04 0.640E-04 0.101E-03
   0.300E+02 -.285E+02 -.787E+01   -.287E+02 0.290E+02 0.765E+01   -.128E+01 -.522E+00 0.222E+00   0.191E-05 0.118E-04 -.636E-04
   0.322E+02 -.290E+02 0.829E+01   -.312E+02 0.295E+02 -.822E+01   -.107E+01 -.551E+00 -.639E-01   0.202E-04 0.186E-04 -.963E-05
   -.322E+02 0.289E+02 -.828E+01   0.312E+02 -.295E+02 0.821E+01   0.107E+01 0.553E+00 0.644E-01   -.208E-04 -.182E-04 0.124E-04
   -.300E+02 0.285E+02 0.789E+01   0.287E+02 -.290E+02 -.767E+01   0.128E+01 0.523E+00 -.222E+00   -.213E-05 -.971E-05 0.615E-04
   -.290E+02 0.276E+02 0.591E+01   0.278E+02 -.282E+02 -.568E+01   0.122E+01 0.685E+00 -.222E+00   0.166E-04 -.650E-04 -.996E-04
   0.146E+01 -.143E+01 0.725E+02   -.155E+01 0.158E+01 -.803E+02   0.166E+00 -.191E+00 0.783E+01   -.801E-05 0.161E-05 -.101E-04
   -.495E+00 0.316E+00 -.707E+02   0.543E+00 -.351E+00 0.786E+02   -.486E-01 0.343E-01 -.789E+01   -.417E-06 -.271E-06 0.230E-04
   0.279E+02 -.480E+01 -.649E+02   -.322E+02 0.537E+01 0.735E+02   0.395E+01 -.687E+00 -.744E+01   0.249E-04 -.405E-06 0.175E-04
   -.278E+02 0.479E+01 0.649E+02   0.321E+02 -.535E+01 -.735E+02   -.393E+01 0.682E+00 0.745E+01   -.253E-04 0.360E-06 -.151E-04
   0.496E+00 -.314E+00 0.707E+02   -.544E+00 0.349E+00 -.786E+02   0.482E-01 -.342E-01 0.789E+01   0.202E-06 0.721E-07 -.227E-04
   -.145E+01 0.143E+01 -.725E+02   0.154E+01 -.159E+01 0.803E+02   -.165E+00 0.191E+00 -.783E+01   0.816E-05 -.157E-05 0.101E-04
 -----------------------------------------------------------------------------------------------
   0.329E-01 -.115E-01 0.584E-02   -.258E-12 0.264E-13 0.568E-13   -.333E-01 0.117E-01 -.482E-02   -.793E-05 -.112E-04 -.106E-04
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      2.90454      0.72446      0.43891        -0.040806     -0.058180      0.108443
      2.95551      0.75185      7.35065        -0.000672     -0.000821     -0.001729
      2.87820      0.70153     14.28670        -0.002450      0.000642     -0.010695
      1.89884      7.57062      6.44808         0.002850     -0.000347      0.010647
      1.82270      7.52096     13.38389         0.000347      0.000663      0.001233
      1.87287      7.54802     20.29548         0.040087      0.058298     -0.109334
      7.55339      2.08542      0.50950        -0.096026      0.025511     -0.119768
      7.44179      2.16361      7.36847         0.002799      0.000681      0.000496
      7.59430      2.08810     14.33424         0.002259      0.001898      0.010042
     -2.81658      6.18434      6.40037        -0.002599     -0.001658     -0.009130
     -2.66431      6.10880     13.36609        -0.002090     -0.000513     -0.000458
     -2.77652      6.18717     20.22489         0.096216     -0.024803      0.120878
      3.92939      5.40725      0.45776         0.005460     -0.003855      0.002696
      3.93263      5.34814      7.36446        -0.000037     -0.000018     -0.000546
      3.93326      5.47151     14.31074        -0.001571     -0.004506     -0.003973
      0.84431      2.80080      6.42390         0.001996      0.004255      0.003665
      0.84527      2.92419     13.37012        -0.000686      0.000254      0.000881
      0.84786      2.86511     20.27671        -0.005455      0.003683     -0.002822
      1.86634      7.54772      3.94743         0.009939      0.013454     -0.008993
      2.00085      7.63045     10.89138        -0.000070      0.000773     -0.000167
      1.97323      7.62275     17.79548        -0.013801     -0.022991     -0.054214
      2.80344      0.64907      2.93884         0.014295      0.023289      0.054234
      2.77686      0.64196      9.84314         0.000043     -0.000997      0.000239
      2.91152      0.72500     16.78734        -0.010070     -0.013996      0.008024
     -2.68441      6.09491      3.89889         0.006179     -0.000351      0.000488
     -2.77640      6.15804     10.86757         0.000465     -0.000965     -0.000985
     -2.67103      6.09988     17.72293        -0.041258      0.011852      0.071899
      7.44826      2.17256      3.01158         0.041315     -0.011714     -0.071989
      7.55454      2.11430      9.86695        -0.000384      0.001408      0.000471
      7.46178      2.17738     16.83572        -0.006331      0.000224     -0.000488
      0.80905      2.87414      3.92531        -0.001327     -0.004742      0.004825
      0.82043      2.76150     10.87298        -0.000793     -0.002598      0.001015
      0.81348      2.77375     17.77303        -0.002149     -0.004281     -0.015345
      3.96393      5.49871      2.96142         0.001715      0.003882      0.015488
      3.95739      5.51112      9.86158         0.000898      0.003206     -0.000493
      3.96855      5.39788     16.80934         0.000719      0.005060     -0.005030
     -0.83546      4.01411      1.73632        -0.020340     -0.011988      0.003935
     -0.83834      4.01989      8.61684        -0.000496     -0.001557      0.002178
     -0.84789      4.03562     15.56062        -0.004054     -0.007071      0.000866
      5.62534      4.23675      5.17421         0.004893      0.008147     -0.001374
      5.61621      4.25251     12.11753         0.000693      0.001557     -0.001733
      5.61276      4.25826     18.99825         0.021176      0.011623     -0.004423
      1.70877      5.51421      1.74563         0.015733     -0.001956      0.003681
      1.70908      5.53006      8.64545         0.002085      0.000124      0.001458
      1.70966      5.52362     15.58563         0.004210     -0.000934     -0.001054
      3.06793      2.74880      5.14900        -0.004261      0.000932      0.000759
      3.06873      2.74236     12.08904        -0.001698      0.000102     -0.000818
      3.06858      2.75832     18.98893        -0.016097      0.001726     -0.003645
     -0.84809      6.99246      1.69312         0.009136     -0.035128      0.005328
     -0.87864      6.98247      8.60848         0.000380      0.000808     -0.001384
     -0.84292      6.99908     15.53901         0.001649     -0.002796     -0.004659
      5.62065      1.27350      5.19575        -0.002241      0.001221      0.004358
      5.65656      1.29015     12.12598        -0.000556     -0.001167      0.001775
      5.62517      1.27973     19.04110        -0.009091      0.035597     -0.004830
      5.00408      1.04316      1.76866         0.049978      0.000892     -0.019151
      5.02243      1.01512      8.73544         0.000265     -0.000252      0.000443
      5.04796      1.03612     15.52360         0.003590      0.001914     -0.003779
     -0.27047      7.23643      5.21055        -0.003921     -0.001803      0.003472
     -0.24448      7.25746     11.99948        -0.001015     -0.000418     -0.000442
     -0.22702      7.22902     18.96627        -0.050872     -0.000642      0.019110
      6.15890      3.84668      1.66019         0.018938     -0.019798      0.039580
      6.15219      3.85370      8.69201        -0.000471      0.001807     -0.000128
      6.15105      3.82091     15.48010         0.001857     -0.000886     -0.002624
     -1.37356      4.45147      5.25449        -0.001763      0.000200      0.002555
     -1.37422      4.41881     12.04283        -0.000132     -0.001819      0.000038
     -1.38161      4.42588     19.07443        -0.019871      0.020848     -0.039290
      3.17956      3.41455      1.78126        -0.002448      0.000508      0.008721
      3.14463      3.40305      8.72790         0.000234     -0.000525      0.003047
      3.15711      3.40490     15.53152        -0.002409     -0.000275     -0.001841
      1.62025      4.86738      5.20292         0.002753      0.000334      0.001912
      1.63322      4.86946     12.00688        -0.000462      0.000439     -0.003382
      1.59767      4.85784     18.95332         0.002690     -0.000309     -0.008795
     -0.01510      0.03588      1.57638        -0.300906     -0.056704      1.073828
      9.54506      0.00253      8.26739         0.000608      0.000746     -0.000600
     -4.75528      8.26258     15.79694         0.022389     -0.016137      0.018158
      9.53285      0.00956      4.93779        -0.022816      0.016518     -0.018070
     -4.76720      8.26993     12.46693        -0.000701     -0.000584      0.000890
     -4.76035      8.23688     19.15801         0.307872      0.054797     -1.081565
      1.22042      2.11078      1.75808        -0.135920      0.093471     -0.016459
      1.18202      2.04424      8.64449         0.002051     -0.000902     -0.000051
      1.19904      2.07047     15.53655         0.000553      0.002873      0.000590
      3.57827      6.20177      5.19810        -0.000035     -0.002574     -0.001216
      3.59566      6.22843     12.09009        -0.001831      0.000103      0.000191
      3.55688      6.16147     18.97639         0.135920     -0.093578      0.017098
      2.32202      8.24800      1.78147         0.310316      0.099466     -0.207698
      7.18580      0.00679      8.65632         0.000787      0.001869      0.001203
      2.39863      8.26296     15.55432         0.001546      0.000681      0.006919
      2.37891      0.00937      5.18038        -0.002073     -0.000143     -0.007470
     -2.40802      8.26544     12.07829        -0.000367     -0.000919     -0.001740
      2.45519      0.02459     18.95295        -0.310798     -0.100349      0.209254
     -3.58683      6.21989      1.72489         0.086722     -0.360735      0.175995
      5.95201      6.23215      8.64117        -0.000162     -0.000013     -0.001753
     -3.56769      6.18374     15.53408         0.003894     -0.011623     -0.012535
      8.34516      2.08853      5.20052        -0.003622      0.011829      0.012004
     -1.17401      2.04036     12.09339        -0.000806     -0.000058      0.001916
      8.36411      2.05292     19.00963        -0.087555      0.362183     -0.176663
      0.02610      5.52046      6.92735         0.000791     -0.002255     -0.000318
      0.02330      5.51965     13.81197        -0.000390     -0.002035      0.001155
      0.03242      5.50249      0.00904        -0.014032     -0.020303      0.001673
      4.75438      2.75271      6.92272         0.000619      0.002215     -0.001100
      4.75149      2.75215     13.80720        -0.000279      0.002111     -0.000592
      4.74506      2.76982     20.72550         0.013490      0.020196     -0.001125
      4.83154      2.76831      3.47270         0.004640      0.004435     -0.000430
      4.79922      2.76653     10.40319         0.001081     -0.001289      0.001706
      4.80627      2.76351     17.27467        -0.003414      0.002942      0.002646
     -0.02901      5.50880      3.45980         0.003280     -0.002772     -0.002406
     -0.02143      5.50605     10.33137        -0.000876      0.001041     -0.001395
     -0.05410      5.50416     17.26189        -0.004293     -0.003865      0.000700
      3.66271      0.24577      1.71308        -0.059292      0.034102     -0.093650
      3.66727      0.24421      8.63465        -0.000035      0.001944     -0.003151
      3.69504      0.25602     15.53108        -0.015531      0.003143      0.023948
      1.08246      8.01650      5.20350         0.016265     -0.002884     -0.023474
      1.11067      8.02843     12.09997        -0.000583     -0.002371      0.003677
      1.11432      8.02642     19.02137         0.061895     -0.033825      0.094232
      7.50358      3.04812      1.72180        -0.012462      0.034310      0.072706
      7.49628      3.05962      8.63483        -0.001613     -0.000120      0.001216
      7.50874      3.04897     15.55084        -0.005978      0.012540     -0.016845
     -2.73126      5.22340      5.18382         0.006278     -0.013000      0.015475
     -2.71842      5.21277     12.09972         0.001973     -0.000045     -0.000265
     -2.72637      5.22439     19.01276         0.012281     -0.035280     -0.073913
      3.16350      4.97757      1.73693        -0.046462     -0.024095     -0.009288
      3.15294      4.96359      8.65052         0.000792     -0.000299     -0.000014
      3.15531      4.96717     15.55763        -0.003243     -0.003271      0.005229
      1.62222      3.30510      5.17697         0.002353      0.003221     -0.005714
      1.62492      3.30890     12.08409        -0.001249     -0.000094     -0.000848
      1.61382      3.29482     18.99758         0.047830      0.024915      0.010000
      9.50974      0.03482      3.95795         0.068862     -0.038590      0.017677
     -4.76079      8.26557     13.44501        -0.000373     -0.000774     -0.000463
      9.11914      0.04889     19.99810        -0.309965     -0.120380      1.132459
     -4.34369      8.22435      0.73536         0.304271      0.119495     -1.124355
      9.53871      0.00686      7.28931         0.000209      0.000742      0.000347
     -4.73229      8.23725     16.77677        -0.068973      0.038829     -0.017092
 -----------------------------------------------------------------------------------
    total drift:                               -0.000417      0.000226      0.001009


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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -934.42452729 eV

  energy  without entropy=     -934.42452729  energy(sigma->0) =     -934.42452729
 
 d Force = 0.6935628E-01[-0.123E+00, 0.262E+00]  d Energy = 0.8450660E-01-0.152E-01
 d Force =-0.1068460E+02[-0.116E+02,-0.974E+01]  d Ewald  =-0.1065977E+02-0.248E-01


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


    POTLOK:  cpu time    0.04: real time    0.04


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


 stress matrix after NEB project (eV)
    -45.85541     -0.14949      1.11567
     -0.14949    -44.22568     -0.62767
      1.11567     -0.62767    -44.33972
  FORCES: max atom, RMS     1.180268    0.216028
  FORCE total and by dimension    2.481976    1.132459
  Stress total and by dimension   77.639948   45.855409
 Steepest descent step on ions:
 trial-energy change:   -0.084507  1 .order   -0.069356   -0.261698    0.122986
  (g-gl).g = 0.262E+00      g.g   = 0.262E+00  gl.gl    = 0.000E+00
 g(Force)  = 0.262E+00   g(Stress)= 0.000E+00 ortho     = 0.000E+00
 gamma     =   0.00000
 trial     =   1.00000
 opt step  =   0.72717  (harmonic =   0.68029) maximal distance =0.02000718
 next E    =  -934.440996   (d E  =  -0.10098)


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


    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   :      61329.40 KBytes
  max/ min on nodes  :       5751.86       4785.28

    ORTHCH:  cpu time    0.24: real time    0.24
     LOOP+:  cpu time   17.69: real time   17.78


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


    POTLOK:  cpu time    0.03: real time    0.03
    SETDIJ:  cpu time    0.01: real time    0.01
     EDDAV:  cpu time    1.88: real time    1.88
       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    1.96: real time    1.97

 eigenvalue-minimisations  :  4590
 total energy-change (2. order) :-0.1517589E-01  (-0.1308328E+00)
 number of electron     863.9999989 magnetization 
 augmentation part      122.8606344 magnetization 

 Broyden mixing:
  rms(total) = 0.31355E-01    rms(broyden)= 0.31136E-01
  rms(prec ) = 0.32713E-01
  weight for this iteration     100.00

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      3158.96111844
  Ewald energy   TEWEN  =    -49542.69009108
  -Hartree energ DENC   =    -17289.24435340
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      3631.66061927
  PAW double counting   =    101764.08841349  -101760.39665944
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -8039.50503379
  atomic energy  EATOM  =     67142.68628395
  ---------------------------------------------------
  free energy    TOTEN  =      -934.43970257 eV

  energy without entropy =     -934.43970257  energy(sigma->0) =     -934.43970257


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




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


    POTLOK:  cpu time    0.03: real time    0.03
    SETDIJ:  cpu time    0.01: real time    0.01
    EDDIAG:  cpu time    0.34: real time    0.34
  RMM-DIIS:  cpu time    0.73: real time    0.73
    ORTHCH:  cpu time    0.12: real time    0.12
       DOS:  cpu time    0.00: real time    0.00
    CHARGE:  cpu time    0.04: real time    0.04
    MIXING:  cpu time    0.00: real time    0.00
    --------------------------------------------
      LOOP:  cpu time    1.27: real time    1.28

 eigenvalue-minimisations  :  4136
 total energy-change (2. order) :-0.1887428E-02  (-0.4050154E-02)
 number of electron     863.9999989 magnetization 
 augmentation part      122.8613599 magnetization 

 Broyden mixing:
  rms(total) = 0.16910E-01    rms(broyden)= 0.16839E-01
  rms(prec ) = 0.17653E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.0661
  1.0661

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      3158.96111844
  Ewald energy   TEWEN  =    -49542.69009108
  -Hartree energ DENC   =    -17288.47757613
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      3631.60543133
  PAW double counting   =    101760.85203752  -101757.14612067
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -8040.23267336
  atomic energy  EATOM  =     67142.68628395
  ---------------------------------------------------
  free energy    TOTEN  =      -934.44159000 eV

  energy without entropy =     -934.44159000  energy(sigma->0) =     -934.44159000


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




----------------------------------------- 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    0.80: real time    0.80
    ORTHCH:  cpu time    0.12: real time    0.12
       DOS:  cpu time    0.00: real time    0.00
    CHARGE:  cpu time    0.04: real time    0.04
    MIXING:  cpu time    0.00: real time    0.00
    --------------------------------------------
      LOOP:  cpu time    1.34: real time    1.35

 eigenvalue-minimisations  :  4417
 total energy-change (2. order) : 0.6209603E-03  (-0.1984230E-03)
 number of electron     863.9999989 magnetization 
 augmentation part      122.8618362 magnetization 

 Broyden mixing:
  rms(total) = 0.88486E-02    rms(broyden)= 0.88348E-02
  rms(prec ) = 0.91768E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.3795
  1.3795  1.3795

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      3158.96111844
  Ewald energy   TEWEN  =    -49542.69009108
  -Hartree energ DENC   =    -17288.36679717
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      3631.59653001
  PAW double counting   =    101756.09800950  -101752.38221297
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -8040.34380972
  atomic energy  EATOM  =     67142.68628395
  ---------------------------------------------------
  free energy    TOTEN  =      -934.44096904 eV

  energy without entropy =     -934.44096904  energy(sigma->0) =     -934.44096904


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




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

 eigenvalue-minimisations  :  4713
 total energy-change (2. order) : 0.1173350E-03  (-0.5018466E-04)
 number of electron     863.9999989 magnetization 
 augmentation part      122.8614146 magnetization 

 Broyden mixing:
  rms(total) = 0.30739E-02    rms(broyden)= 0.30702E-02
  rms(prec ) = 0.31659E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.4241
  2.2379  1.0173  1.0173

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      3158.96111844
  Ewald energy   TEWEN  =    -49542.69009108
  -Hartree energ DENC   =    -17288.39548014
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      3631.59839157
  PAW double counting   =    101752.54387605  -101748.82419713
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -8040.32075335
  atomic energy  EATOM  =     67142.68628395
  ---------------------------------------------------
  free energy    TOTEN  =      -934.44085170 eV

  energy without entropy =     -934.44085170  energy(sigma->0) =     -934.44085170


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




----------------------------------------- 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    0.95: 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  :  5091
 total energy-change (2. order) : 0.3906360E-05  (-0.1000643E-04)
 number of electron     863.9999989 magnetization 
 augmentation part      122.8615317 magnetization 

 Broyden mixing:
  rms(total) = 0.88326E-03    rms(broyden)= 0.88126E-03
  rms(prec ) = 0.94437E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.5552
  2.1859  1.9248  0.9471  1.1630

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      3158.96111844
  Ewald energy   TEWEN  =    -49542.69009108
  -Hartree energ DENC   =    -17288.34643474
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      3631.59502206
  PAW double counting   =    101750.51503069  -101746.79200589
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -8040.36977122
  atomic energy  EATOM  =     67142.68628395
  ---------------------------------------------------
  free energy    TOTEN  =      -934.44084780 eV

  energy without entropy =     -934.44084780  energy(sigma->0) =     -934.44084780


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




----------------------------------------- Iteration    3(   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  :  4741
 total energy-change (2. order) :-0.6877381E-06  (-0.3500869E-05)
 number of electron     863.9999989 magnetization 
 augmentation part      122.8617807 magnetization 

 Broyden mixing:
  rms(total) = 0.57322E-03    rms(broyden)= 0.57270E-03
  rms(prec ) = 0.61444E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.5343
  2.5591  1.8990  1.0053  1.1040  1.1040

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      3158.96111844
  Ewald energy   TEWEN  =    -49542.69009108
  -Hartree energ DENC   =    -17288.31609392
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      3631.59312774
  PAW double counting   =    101750.06189578  -101746.33791291
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -8040.39917649
  atomic energy  EATOM  =     67142.68628395
  ---------------------------------------------------
  free energy    TOTEN  =      -934.44084849 eV

  energy without entropy =     -934.44084849  energy(sigma->0) =     -934.44084849


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




----------------------------------------- Iteration    3(   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    0.78: 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  :  3659
 total energy-change (2. order) : 0.8563802E-07  (-0.1231507E-05)
 number of electron     863.9999989 magnetization 
 augmentation part      122.8617398 magnetization 

 Broyden mixing:
  rms(total) = 0.14966E-03    rms(broyden)= 0.14938E-03
  rms(prec ) = 0.15854E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.4901
  2.5869  1.6688  1.6688  1.0095  1.0033  1.0033

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      3158.96111844
  Ewald energy   TEWEN  =    -49542.69009108
  -Hartree energ DENC   =    -17288.33526622
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      3631.59459259
  PAW double counting   =    101749.98077896  -101746.25752791
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -8040.38073713
  atomic energy  EATOM  =     67142.68628395
  ---------------------------------------------------
  free energy    TOTEN  =      -934.44084840 eV

  energy without entropy =     -934.44084840  energy(sigma->0) =     -934.44084840


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




----------------------------------------- Iteration    3(   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    0.57: real time    0.57
    ORTHCH:  cpu time    0.11: real time    0.12
       DOS:  cpu time    0.00: real time    0.00
    --------------------------------------------
      LOOP:  cpu time    1.06: real time    1.07

 eigenvalue-minimisations  :  2642
 total energy-change (2. order) :-0.1531298E-06  (-0.2377912E-06)
 number of electron     863.9999989 magnetization 
 augmentation part      122.8617398 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      3158.96111844
  Ewald energy   TEWEN  =    -49542.69009108
  -Hartree energ DENC   =    -17288.33524216
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      3631.59463450
  PAW double counting   =    101750.00823027  -101746.28533465
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -8040.38044782
  atomic energy  EATOM  =     67142.68628395
  ---------------------------------------------------
  free energy    TOTEN  =      -934.44084855 eV

  energy without entropy =     -934.44084855  energy(sigma->0) =     -934.44084855


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




 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 -71.5592       2 -71.4626       3 -71.5136       4 -71.5134       5 -71.4626
       6 -71.5596       7 -71.4264       8 -71.4739       9 -71.4803      10 -71.4804
      11 -71.4742      12 -71.4259      13 -71.4872      14 -71.4603      15 -71.4941
      16 -71.4939      17 -71.4604      18 -71.4878      19 -71.5082      20 -71.4832
      21 -71.5191      22 -71.5189      23 -71.4830      24 -71.5088      25 -71.4693
      26 -71.4961      27 -71.5036      28 -71.5036      29 -71.4957      30 -71.4698
      31 -71.4944      32 -71.4947      33 -71.5310      34 -71.5304      35 -71.4947
      36 -71.4948      37 -71.6870      38 -71.7383      39 -71.7075      40 -71.7073
      41 -71.7385      42 -71.6867      43 -71.7431      44 -71.7340      45 -71.6976
      46 -71.6975      47 -71.7340      48 -71.7433      49 -71.7530      50 -71.7306
      51 -71.7110      52 -71.7110      53 -71.7304      54 -71.7532      55 -71.7598
      56 -71.6945      57 -71.6988      58 -71.6988      59 -71.6945      60 -71.7600
      61 -71.6737      62 -71.7009      63 -71.6944      64 -71.6940      65 -71.7014
      66 -71.6740      67 -71.7398      68 -71.6940      69 -71.6975      70 -71.6974
      71 -71.6941      72 -71.7401      73 -71.2933      74 -71.0921      75 -71.1540
      76 -71.1536      77 -71.0926      78 -71.2943      79 -44.6110      80 -44.5896
      81 -44.6310      82 -44.6309      83 -44.5895      84 -44.6116      85 -44.6784
      86 -44.5943      87 -44.6243      88 -44.6242      89 -44.5942      90 -44.6793
      91 -44.7182      92 -44.6038      93 -44.6118      94 -44.6120      95 -44.6038
      96 -44.7183      97 -44.7961      98 -44.9529      99 -44.8738     100 -44.9522
     101 -44.7962     102 -44.8743     103 -44.8297     104 -44.8680     105 -44.9020
     106 -44.9022     107 -44.8690     108 -44.8295     109 -86.5909     110 -86.5411
     111 -86.5507     112 -86.5505     113 -86.5411     114 -86.5911     115 -86.5263
     116 -86.5477     117 -86.5357     118 -86.5355     119 -86.5480     120 -86.5262
     121 -86.5691     122 -86.5427     123 -86.5410     124 -86.5407     125 -86.5428
     126 -86.5695     127 -35.7984     128 -35.7710     129 -36.3063     130 -36.3045
     131 -35.7704     132 -35.7987
 
 
 
 E-fermi :   2.0734     XC(G=0): -10.0062     alpha+bet :-11.5698


 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -36.0598      2.00000
      2     -36.0591      2.00000
      3     -36.0166      2.00000
      4     -36.0165      2.00000
      5     -35.9903      2.00000
      6     -35.9896      2.00000
      7     -35.9890      2.00000
      8     -35.9888      2.00000
      9     -35.9483      2.00000
     10     -35.9481      2.00000
     11     -35.9185      2.00000
     12     -35.9183      2.00000
     13     -35.8437      2.00000
     14     -35.8435      2.00000
     15     -35.8009      2.00000
     16     -35.8001      2.00000
     17     -35.7541      2.00000
     18     -35.7539      2.00000
     19     -35.7469      2.00000
     20     -35.7467      2.00000
     21     -35.7407      2.00000
     22     -35.7403      2.00000
     23     -35.7370      2.00000
     24     -35.7369      2.00000
     25     -35.7268      2.00000
     26     -35.7261      2.00000
     27     -35.7179      2.00000
     28     -35.7179      2.00000
     29     -35.7133      2.00000
     30     -35.7126      2.00000
     31     -18.3195      2.00000
     32     -18.3020      2.00000
     33     -18.2978      2.00000
     34     -18.2924      2.00000
     35     -18.2697      2.00000
     36     -18.2640      2.00000
     37     -18.2558      2.00000
     38     -18.2493      2.00000
     39     -18.2445      2.00000
     40     -18.2236      2.00000
     41     -18.2130      2.00000
     42     -18.1732      2.00000
     43     -18.1673      2.00000
     44     -18.1613      2.00000
     45     -18.1461      2.00000
     46     -18.1436      2.00000
     47     -18.0766      2.00000
     48     -18.0576      2.00000
     49     -17.5639      2.00000
     50     -17.4512      2.00000
     51     -17.4443      2.00000
     52     -17.3098      2.00000
     53     -17.2974      2.00000
     54     -17.2765      2.00000
     55     -17.2439      2.00000
     56     -17.2416      2.00000
     57     -17.2358      2.00000
     58     -17.2332      2.00000
     59     -17.2303      2.00000
     60     -17.2300      2.00000
     61     -17.2276      2.00000
     62     -17.2001      2.00000
     63     -17.1841      2.00000
     64     -17.1796      2.00000
     65     -17.1763      2.00000
     66     -17.1756      2.00000
     67     -17.1660      2.00000
     68     -17.1507      2.00000
     69     -17.1342      2.00000
     70     -17.1174      2.00000
     71     -17.1113      2.00000
     72     -17.1041      2.00000
     73     -17.0939      2.00000
     74     -17.0905      2.00000
     75     -17.0837      2.00000
     76     -17.0829      2.00000
     77     -17.0807      2.00000
     78     -17.0739      2.00000
     79     -17.0738      2.00000
     80     -17.0559      2.00000
     81     -17.0520      2.00000
     82     -17.0483      2.00000
     83     -17.0455      2.00000
     84     -17.0427      2.00000
     85     -17.0397      2.00000
     86     -17.0295      2.00000
     87     -17.0294      2.00000
     88     -17.0066      2.00000
     89     -16.9936      2.00000
     90     -16.9651      2.00000
     91     -16.9624      2.00000
     92     -16.9575      2.00000
     93     -16.9423      2.00000
     94     -16.9388      2.00000
     95     -16.9306      2.00000
     96     -16.9168      2.00000
     97     -16.9114      2.00000
     98     -16.8970      2.00000
     99     -16.8941      2.00000
    100     -16.8910      2.00000
    101     -16.8896      2.00000
    102     -16.8855      2.00000
    103     -16.8852      2.00000
    104     -16.8787      2.00000
    105     -16.8761      2.00000
    106     -16.8715      2.00000
    107     -16.8669      2.00000
    108     -16.8658      2.00000
    109     -16.8582      2.00000
    110     -16.8526      2.00000
    111     -16.8519      2.00000
    112     -16.8494      2.00000
    113     -16.8454      2.00000
    114     -16.8442      2.00000
    115     -16.8381      2.00000
    116     -16.8085      2.00000
    117     -16.8058      2.00000
    118     -16.7946      2.00000
    119     -16.7875      2.00000
    120     -16.7791      2.00000
    121     -16.7749      2.00000
    122     -16.7385      2.00000
    123     -16.7351      2.00000
    124     -16.7016      2.00000
    125     -16.6971      2.00000
    126     -16.6967      2.00000
    127     -16.6893      2.00000
    128     -16.6855      2.00000
    129     -16.6835      2.00000
    130     -16.6788      2.00000
    131     -16.6470      2.00000
    132     -16.6457      2.00000
    133     -16.6405      2.00000
    134     -16.6359      2.00000
    135     -16.6164      2.00000
    136     -16.6147      2.00000
    137     -16.5997      2.00000
    138     -16.5955      2.00000
    139     -15.5869      2.00000
    140     -15.4493      2.00000
    141     -15.4448      2.00000
    142     -15.4322      2.00000
    143     -15.4247      2.00000
    144     -15.3903      2.00000
    145     -15.3851      2.00000
    146     -15.3776      2.00000
    147     -15.3683      2.00000
    148     -15.3627      2.00000
    149     -15.3471      2.00000
    150     -15.3468      2.00000
    151     -15.3229      2.00000
    152     -15.3200      2.00000
    153     -15.3164      2.00000
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    375       1.0580      2.00000
    376       1.0704      2.00000
    377       1.0877      2.00000
    378       1.0908      2.00000
    379       1.1421      2.00000
    380       1.1496      2.00000
    381       1.1532      2.00000
    382       1.1756      2.00000
    383       1.1897      2.00000
    384       1.1987      2.00000
    385       1.2169      2.00000
    386       1.2208      2.00000
    387       1.2264      2.00000
    388       1.2295      2.00000
    389       1.2613      2.00000
    390       1.2674      2.00000
    391       1.2675      2.00000
    392       1.2756      2.00000
    393       1.2971      2.00000
    394       1.3011      2.00000
    395       1.3168      2.00000
    396       1.3173      2.00000
    397       1.3339      2.00000
    398       1.3344      2.00000
    399       1.3622      2.00000
    400       1.3675      2.00000
    401       1.3678      2.00000
    402       1.3896      2.00000
    403       1.4151      2.00000
    404       1.4181      2.00000
    405       1.4390      2.00000
    406       1.4414      2.00000
    407       1.4635      2.00000
    408       1.4755      2.00000
    409       1.4807      2.00000
    410       1.4860      2.00000
    411       1.5071      2.00000
    412       1.5123      2.00000
    413       1.5474      2.00000
    414       1.5499      2.00000
    415       1.5605      2.00000
    416       1.5685      2.00000
    417       1.5692      2.00000
    418       1.5820      2.00000
    419       1.5955      2.00000
    420       1.6071      2.00000
    421       1.6128      2.00000
    422       1.6299      2.00000
    423       1.6422      2.00000
    424       1.6864      2.00000
    425       1.7023      2.00000
    426       1.7592      2.00000
    427       1.7664      2.00000
    428       1.7703      2.00000
    429       1.7984      2.00000
    430       1.7995      2.00000
    431       1.8041      2.00000
    432       1.8162      2.00000
    433       7.6672      0.00000
    434       8.0991      0.00000
    435       8.1624      0.00000
    436       8.1696      0.00000
    437       8.1766      0.00000
    438       8.4142      0.00000
    439       8.4241      0.00000
    440       8.4533      0.00000
    441       8.4675      0.00000
    442       8.4820      0.00000
    443       8.5015      0.00000
    444       8.5617      0.00000
    445       8.5673      0.00000
    446       8.5869      0.00000
    447       8.5894      0.00000
    448       8.6380      0.00000
    449       8.6676      0.00000
    450       8.7494      0.00000
    451       8.7592      0.00000
    452       8.7899      0.00000
    453       8.8195      0.00000
    454       8.8289      0.00000
    455       8.8740      0.00000
    456       8.8849      0.00000
    457       8.8875      0.00000
    458       8.9027      0.00000
    459       8.9084      0.00000
    460       8.9286      0.00000
    461       8.9470      0.00000
    462       8.9559      0.00000
    463       8.9684      0.00000
    464       8.9933      0.00000
    465       9.0214      0.00000
    466       9.0539      0.00000
    467       9.0830      0.00000
    468       9.0948      0.00000
    469       9.1139      0.00000
    470       9.1379      0.00000
    471       9.1448      0.00000
    472       9.1569      0.00000
    473       9.1614      0.00000
    474       9.1848      0.00000
    475       9.2270      0.00000
    476       9.2289      0.00000
    477       9.2418      0.00000
    478       9.2488      0.00000
    479       9.2491      0.00000
    480       9.2829      0.00000
    481       9.3191      0.00000
    482       9.3212      0.00000
    483       9.3259      0.00000
    484       9.3464      0.00000
    485       9.3609      0.00000
    486       9.3609      0.00000
    487       9.3678      0.00000
    488       9.3698      0.00000
    489       9.3827      0.00000
    490       9.4036      0.00000
    491       9.4067      0.00000
    492       9.4149      0.00000
    493       9.4210      0.00000
    494       9.4320      0.00000
    495       9.4394      0.00000
    496       9.4549      0.00000
    497       9.4554      0.00000
    498       9.4616      0.00000
    499       9.4664      0.00000
    500       9.4825      0.00000
    501       9.4941      0.00000
    502       9.5114      0.00000
    503       9.5254      0.00000
    504       9.5385      0.00000
    505       9.5744      0.00000
    506       9.5798      0.00000
    507       9.5884      0.00000
    508       9.5964      0.00000
    509       9.6486      0.00000
    510       9.6518      0.00000
    511       9.6714      0.00000
    512       9.6757      0.00000
    513       9.7057      0.00000
    514       9.7130      0.00000
    515       9.7527      0.00000
    516       9.7668      0.00000
    517       9.7791      0.00000
    518       9.8014      0.00000
    519       9.8085      0.00000
    520       9.8605      0.00000
    521       9.8977      0.00000
    522       9.9552      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
 12.384 -15.085   0.026  -0.067  -0.039  -0.033   0.085   0.049
-15.085  18.394  -0.033   0.085   0.049   0.042  -0.108  -0.062
  0.026  -0.033  -8.581   0.030   0.019  10.328  -0.040  -0.025
 -0.067   0.085   0.030  -8.659  -0.049  -0.040  10.433   0.065
 -0.039   0.049   0.019  -0.049  -8.602  -0.025   0.065  10.356
 -0.033   0.042  10.328  -0.040  -0.025 -12.283   0.054   0.034
  0.085  -0.108  -0.040  10.433   0.065   0.054 -12.422  -0.087
  0.049  -0.062  -0.025   0.065  10.356   0.034  -0.087 -12.320
 total augmentation occupancy for first ion, spin component:           1
  2.913   0.519  -0.096   0.254   0.150  -0.042   0.112   0.066
  0.519   0.137  -0.092   0.239   0.139  -0.023   0.062   0.036
 -0.096  -0.092   2.210  -0.045  -0.040   0.266  -0.042  -0.029
  0.254   0.239  -0.045   2.383   0.104  -0.042   0.383   0.073
  0.150   0.139  -0.040   0.104   2.244  -0.029   0.073   0.294
 -0.042  -0.023   0.266  -0.042  -0.029   0.036  -0.013  -0.008
  0.112   0.062  -0.042   0.383   0.073  -0.013   0.071   0.022
  0.066   0.036  -0.029   0.073   0.294  -0.008   0.022   0.045


------------------------ 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    0.44: real time    0.44
    STRESS:  cpu time    1.38: real time    1.38
    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  3158.96112  3158.96112  3158.96112
  Ewald  -16838.06460-16836.51851-15868.57535   -16.16780    -8.08198   -98.55622
  Hartree  5609.65849  5623.00638  6055.66283    -8.36579   -13.01121   -26.29416
  E(xc)   -4053.12196 -4053.25877 -4048.60220    -0.04805    -0.00209    -0.29616
  Local   -2029.31727 -2053.19163 -3373.33928    22.38266    23.42716   104.83511
  n-local -2180.17024 -2180.98207 -2195.72300     0.19417     0.55229    -0.85917
  augment  1163.72626  1164.34979  1164.43685     0.11241    -0.16685     1.34210
  Kinetic 15122.17949 15133.32554 15061.50614     1.74949    -3.63640    21.72235
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total     -46.14871   -44.30816   -45.67289    -0.14292    -0.91908     1.89386
  in kB     -45.12758   -43.32775   -44.66229    -0.13975    -0.89874     1.85195
  external pressure =      -44.37 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
 -----------------------------------------------------------------------------------------------
   0.848E+02 0.412E+00 0.100E+03   -.101E+03 0.102E+02 -.127E+03   0.158E+02 -.107E+02 0.275E+02   0.368E-03 0.556E-04 0.367E-05
   0.839E+02 -.174E+01 0.928E+02   -.991E+02 0.130E+02 -.121E+03   0.152E+02 -.112E+02 0.278E+02   0.341E-04 0.146E-04 0.101E-03
   0.941E+02 0.604E+01 0.112E+03   -.111E+03 0.363E+01 -.139E+03   0.173E+02 -.967E+01 0.271E+02   0.819E-04 0.171E-04 0.123E-04
   -.941E+02 -.603E+01 -.112E+03   0.111E+03 -.365E+01 0.139E+03   -.173E+02 0.968E+01 -.271E+02   -.814E-04 -.174E-04 -.145E-04
   -.839E+02 0.175E+01 -.928E+02   0.990E+02 -.130E+02 0.121E+03   -.152E+02 0.112E+02 -.278E+02   -.326E-04 -.159E-04 -.100E-03
   -.848E+02 -.449E+00 -.100E+03   0.101E+03 -.102E+02 0.128E+03   -.158E+02 0.107E+02 -.275E+02   -.368E-03 -.526E-04 -.848E-06
   -.437E+02 0.773E+02 0.983E+02   0.447E+02 -.983E+02 -.125E+03   -.111E+01 0.211E+02 0.263E+02   -.177E-03 -.295E-04 -.207E-03
   -.403E+02 0.753E+02 0.916E+02   0.386E+02 -.946E+02 -.119E+03   0.174E+01 0.194E+02 0.274E+02   -.245E-04 0.976E-05 0.141E-03
   -.517E+02 0.788E+02 0.111E+03   0.533E+02 -.992E+02 -.138E+03   -.158E+01 0.203E+02 0.267E+02   -.360E-04 -.487E-05 -.620E-04
   0.517E+02 -.788E+02 -.111E+03   -.533E+02 0.991E+02 0.138E+03   0.157E+01 -.203E+02 -.267E+02   0.359E-04 0.496E-05 0.592E-04
   0.403E+02 -.753E+02 -.916E+02   -.386E+02 0.946E+02 0.119E+03   -.173E+01 -.194E+02 -.274E+02   0.242E-04 -.958E-05 -.142E-03
   0.437E+02 -.773E+02 -.983E+02   -.448E+02 0.984E+02 0.125E+03   0.112E+01 -.211E+02 -.263E+02   0.174E-03 0.295E-04 0.210E-03
   -.410E+02 -.745E+02 0.100E+03   0.578E+02 0.837E+02 -.128E+03   -.168E+02 -.916E+01 0.279E+02   -.157E-03 -.194E-03 -.746E-04
   -.428E+02 -.714E+02 0.926E+02   0.600E+02 0.794E+02 -.120E+03   -.171E+02 -.793E+01 0.278E+02   -.368E-04 -.371E-04 0.121E-03
   -.411E+02 -.825E+02 0.112E+03   0.577E+02 0.930E+02 -.139E+03   -.166E+02 -.105E+02 0.271E+02   -.634E-04 -.434E-04 -.461E-04
   0.411E+02 0.825E+02 -.112E+03   -.577E+02 -.930E+02 0.139E+03   0.166E+02 0.105E+02 -.271E+02   0.630E-04 0.437E-04 0.440E-04
   0.428E+02 0.714E+02 -.926E+02   -.599E+02 -.793E+02 0.120E+03   0.171E+02 0.794E+01 -.278E+02   0.365E-04 0.379E-04 -.120E-03
   0.410E+02 0.745E+02 -.101E+03   -.578E+02 -.837E+02 0.128E+03   0.168E+02 0.916E+01 -.279E+02   0.157E-03 0.196E-03 0.787E-04
   -.885E+02 -.752E+00 0.903E+02   0.105E+03 -.987E+01 -.117E+03   -.166E+02 0.106E+02 0.267E+02   -.221E-03 -.291E-04 -.213E-03
   -.105E+03 -.707E+01 0.106E+03   0.124E+03 -.149E+01 -.132E+03   -.186E+02 0.856E+01 0.264E+02   -.404E-05 -.122E-04 -.399E-04
   -.905E+02 -.437E+01 0.109E+03   0.109E+03 -.424E+01 -.136E+03   -.182E+02 0.859E+01 0.270E+02   -.222E-03 -.408E-04 0.224E-03
   0.905E+02 0.435E+01 -.109E+03   -.109E+03 0.425E+01 0.136E+03   0.183E+02 -.858E+01 -.270E+02   0.222E-03 0.396E-04 -.224E-03
   0.105E+03 0.709E+01 -.106E+03   -.124E+03 0.147E+01 0.132E+03   0.186E+02 -.856E+01 -.264E+02   0.481E-05 0.117E-04 0.419E-04
   0.884E+02 0.777E+00 -.902E+02   -.105E+03 0.985E+01 0.117E+03   0.166E+02 -.106E+02 -.267E+02   0.222E-03 0.277E-04 0.212E-03
   0.437E+02 -.726E+02 0.961E+02   -.424E+02 0.915E+02 -.124E+03   -.130E+01 -.189E+02 0.277E+02   0.124E-03 0.365E-04 -.195E-03
   0.591E+02 -.844E+02 0.106E+03   -.602E+02 0.104E+03 -.133E+03   0.105E+01 -.199E+02 0.269E+02   0.247E-05 0.475E-05 -.599E-04
   0.489E+02 -.752E+02 0.105E+03   -.475E+02 0.936E+02 -.132E+03   -.137E+01 -.184E+02 0.273E+02   0.219E-03 -.101E-03 0.241E-03
   -.489E+02 0.752E+02 -.105E+03   0.476E+02 -.936E+02 0.132E+03   0.137E+01 0.184E+02 -.273E+02   -.218E-03 0.104E-03 -.241E-03
   -.592E+02 0.844E+02 -.106E+03   0.602E+02 -.104E+03 0.133E+03   -.105E+01 0.199E+02 -.269E+02   -.187E-05 -.374E-05 0.614E-04
   -.437E+02 0.726E+02 -.961E+02   0.424E+02 -.915E+02 0.124E+03   0.130E+01 0.189E+02 -.277E+02   -.126E-03 -.393E-04 0.193E-03
   0.451E+02 0.770E+02 0.911E+02   -.629E+02 -.859E+02 -.118E+03   0.178E+02 0.885E+01 0.268E+02   0.168E-03 0.119E-03 -.180E-03
   0.464E+02 0.952E+02 0.105E+03   -.634E+02 -.107E+03 -.131E+03   0.170E+02 0.113E+02 0.265E+02   0.803E-05 0.788E-05 -.550E-04
   0.444E+02 0.814E+02 0.108E+03   -.615E+02 -.923E+02 -.135E+03   0.171E+02 0.109E+02 0.268E+02   0.144E-03 0.220E-03 0.209E-03
   -.444E+02 -.814E+02 -.108E+03   0.615E+02 0.923E+02 0.135E+03   -.171E+02 -.109E+02 -.268E+02   -.144E-03 -.218E-03 -.211E-03
   -.464E+02 -.953E+02 -.105E+03   0.634E+02 0.107E+03 0.131E+03   -.170E+02 -.113E+02 -.265E+02   -.800E-05 -.782E-05 0.582E-04
   -.451E+02 -.770E+02 -.911E+02   0.629E+02 0.859E+02 0.118E+03   -.178E+02 -.884E+01 -.268E+02   -.170E-03 -.118E-03 0.177E-03
   -.599E+02 -.273E+02 -.152E+01   0.858E+02 0.465E+02 0.165E+01   -.259E+02 -.192E+02 -.118E+00   0.727E-04 0.144E-03 -.212E-03
   -.641E+02 -.218E+02 -.449E+01   0.900E+02 0.406E+02 0.388E+01   -.259E+02 -.188E+02 0.608E+00   0.183E-04 0.101E-04 0.128E-03
   -.649E+02 -.249E+02 0.116E+02   0.904E+02 0.445E+02 -.118E+02   -.255E+02 -.195E+02 0.257E+00   0.675E-04 0.303E-04 0.107E-03
   0.649E+02 0.249E+02 -.115E+02   -.904E+02 -.445E+02 0.118E+02   0.256E+02 0.195E+02 -.261E+00   -.650E-04 -.281E-04 -.111E-03
   0.641E+02 0.217E+02 0.449E+01   -.900E+02 -.406E+02 -.389E+01   0.259E+02 0.188E+02 -.604E+00   -.198E-04 -.105E-04 -.127E-03
   0.599E+02 0.274E+02 0.148E+01   -.858E+02 -.465E+02 -.161E+01   0.259E+02 0.192E+02 0.118E+00   -.741E-04 -.142E-03 0.214E-03
   0.549E+02 -.387E+02 -.691E+01   -.847E+02 0.507E+02 0.735E+01   0.298E+02 -.120E+02 -.437E+00   -.714E-04 -.160E-04 -.203E-03
   0.506E+02 -.452E+02 -.972E+01   -.799E+02 0.580E+02 0.969E+01   0.292E+02 -.128E+02 0.292E-01   -.367E-05 -.138E-04 0.116E-03
   0.564E+02 -.419E+02 0.320E+01   -.863E+02 0.546E+02 -.249E+01   0.299E+02 -.127E+02 -.716E+00   -.165E-04 0.200E-04 0.167E-03
   -.564E+02 0.419E+02 -.317E+01   0.863E+02 -.546E+02 0.246E+01   -.299E+02 0.127E+02 0.712E+00   0.163E-04 -.191E-04 -.170E-03
   -.506E+02 0.452E+02 0.974E+01   0.799E+02 -.581E+02 -.972E+01   -.292E+02 0.128E+02 -.237E-01   0.453E-05 0.137E-04 -.115E-03
   -.549E+02 0.387E+02 0.683E+01   0.847E+02 -.507E+02 -.727E+01   -.299E+02 0.120E+02 0.435E+00   0.711E-04 0.150E-04 0.205E-03
   0.926E+01 0.711E+02 -.125E+01   -.480E+01 -.103E+03 0.879E+00   -.446E+01 0.320E+02 0.369E+00   0.181E-03 0.644E-04 -.156E-03
   0.134E+02 0.673E+02 -.595E+01   -.994E+01 -.990E+02 0.534E+01   -.350E+01 0.317E+02 0.609E+00   0.989E-05 0.119E-04 0.117E-03
   0.787E+01 0.672E+02 0.969E+01   -.397E+01 -.994E+02 -.968E+01   -.390E+01 0.322E+02 -.661E-02   0.939E-04 0.659E-04 0.156E-03
   -.787E+01 -.672E+02 -.963E+01   0.397E+01 0.994E+02 0.963E+01   0.390E+01 -.322E+02 0.320E-02   -.915E-04 -.674E-04 -.158E-03
   -.134E+02 -.673E+02 0.595E+01   0.992E+01 0.990E+02 -.534E+01   0.350E+01 -.317E+02 -.605E+00   -.102E-04 -.114E-04 -.116E-03
   -.929E+01 -.711E+02 0.121E+01   0.483E+01 0.103E+03 -.847E+00   0.446E+01 -.320E+02 -.362E+00   -.181E-03 -.659E-04 0.156E-03
   -.812E+02 0.582E+01 -.609E+01   0.109E+03 0.977E+01 0.710E+01   -.279E+02 -.156E+02 -.103E+01   -.633E-04 -.419E-04 -.125E-03
   -.872E+02 0.117E+02 -.159E+02   0.116E+03 0.296E+01 0.179E+02   -.286E+02 -.147E+02 -.207E+01   -.206E-04 -.445E-05 0.108E-03
   -.876E+02 0.124E+02 0.768E+01   0.116E+03 0.259E+01 -.785E+01   -.286E+02 -.150E+02 0.168E+00   -.500E-04 -.630E-04 0.167E-03
   0.876E+02 -.124E+02 -.758E+01   -.116E+03 -.261E+01 0.774E+01   0.286E+02 0.150E+02 -.159E+00   0.510E-04 0.618E-04 -.170E-03
   0.872E+02 -.117E+02 0.158E+02   -.116E+03 -.297E+01 -.179E+02   0.286E+02 0.147E+02 0.207E+01   0.207E-04 0.330E-05 -.106E-03
   0.813E+02 -.584E+01 0.600E+01   -.109E+03 -.976E+01 -.699E+01   0.279E+02 0.156E+02 0.102E+01   0.654E-04 0.417E-04 0.124E-03
   0.311E+02 -.822E+02 0.614E+01   -.578E+02 0.996E+02 -.770E+01   0.267E+02 -.175E+02 0.160E+01   -.131E-03 -.113E-03 -.166E-03
   0.333E+02 -.833E+02 -.833E+01   -.604E+02 0.101E+03 0.935E+01   0.270E+02 -.176E+02 -.102E+01   -.128E-04 -.240E-05 0.128E-03
   0.324E+02 -.782E+02 0.174E+02   -.594E+02 0.950E+02 -.190E+02   0.271E+02 -.169E+02 0.162E+01   -.351E-04 -.435E-04 0.720E-04
   -.324E+02 0.782E+02 -.174E+02   0.595E+02 -.950E+02 0.190E+02   -.271E+02 0.169E+02 -.163E+01   0.332E-04 0.444E-04 -.756E-04
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 -----------------------------------------------------------------------------------------------
   0.337E-01 -.121E-01 0.607E-02   0.353E-13 0.216E-12 -.810E-12   -.342E-01 0.124E-01 -.486E-02   0.126E-04 0.976E-05 -.325E-05
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      2.90527      0.72458      0.43897        -0.067694     -0.048752      0.076179
      2.95552      0.75185      7.35067        -0.000777     -0.000636     -0.002365
      2.87818      0.70154     14.28669        -0.001046     -0.000302     -0.007212
      1.89885      7.57060      6.44808         0.001597      0.000616      0.007486
      1.82270      7.52096     13.38387         0.000647      0.000421      0.002146
      1.87213      7.54790     20.29542         0.067255      0.048826     -0.076867
      7.55403      2.08480      0.50950        -0.102957      0.051371     -0.086048
      7.44177      2.16361      7.36847         0.003052      0.000777      0.000263
      7.59429      2.08810     14.33425         0.002440      0.001075      0.006886
     -2.81656      6.18434      6.40037        -0.002834     -0.001275     -0.006518
     -2.66429      6.10881     13.36608        -0.002302     -0.000455      0.000093
     -2.77716      6.18780     20.22489         0.103470     -0.051141      0.086783
      3.92950      5.40726      0.45762        -0.001770     -0.003253      0.008901
      3.93263      5.34814      7.36447        -0.000141      0.000126     -0.000801
      3.93329      5.47155     14.31074        -0.002664     -0.005157     -0.002911
      0.84428      2.80076      6.42389         0.003043      0.004868      0.002800
      0.84528      2.92419     13.37012        -0.000569      0.000165      0.000939
      0.84775      2.86510     20.27685         0.001862      0.003130     -0.009156
      1.86627      7.54768      3.94749         0.010733      0.011545     -0.009454
      2.00086      7.63044     10.89137        -0.000388      0.000989      0.000234
      1.97346      7.62278     17.79522        -0.021971     -0.017988     -0.026283
      2.80321      0.64904      2.93909         0.022622      0.018202      0.026313
      2.77685      0.64197      9.84314         0.000349     -0.001181     -0.000056
      2.91159      0.72504     16.78729        -0.011018     -0.011886      0.008565
     -2.68443      6.09495      3.89889         0.005521     -0.002146      0.000535
     -2.77640      6.15805     10.86757         0.000338     -0.001149     -0.000938
     -2.67089      6.09960     17.72317        -0.037426      0.023261      0.039852
      7.44812      2.17284      3.01134         0.037506     -0.023059     -0.040290
      7.55454      2.11430      9.86694        -0.000181      0.001443      0.000619
      7.46181      2.17735     16.83573        -0.005783      0.001919     -0.000638
      0.80905      2.87418      3.92534        -0.000994     -0.005364      0.002000
      0.82043      2.76152     10.87298        -0.000788     -0.002670      0.000880
      0.81340      2.77369     17.77302         0.002713     -0.000328     -0.010539
      3.96401      5.49876      2.96143        -0.002970      0.000173      0.011079
      3.95739      5.51110      9.86159         0.000628      0.003162     -0.000751
      3.96856      5.39784     16.80931         0.000188      0.005564     -0.002486
     -0.83553      4.01396      1.73617        -0.011020     -0.001221      0.010855
     -0.83832      4.01991      8.61683        -0.000890     -0.002043      0.002281
     -0.84789      4.03562     15.56063        -0.002805     -0.005203     -0.000234
      5.62533      4.23674      5.17419         0.003688      0.006342     -0.000365
      5.61620      4.25249     12.11754         0.000998      0.001899     -0.001800
      5.61283      4.25841     18.99840         0.011749      0.000638     -0.011307
      1.70882      5.51415      1.74563         0.008841      0.001633      0.002809
      1.70906      5.53006      8.64544         0.002401      0.000124      0.001400
      1.70964      5.52362     15.58563         0.004254     -0.000849     -0.000708
      3.06796      2.74880      5.14900        -0.004434      0.000918      0.000443
      3.06875      2.74236     12.08904        -0.001984      0.000086     -0.000820
      3.06853      2.75838     18.98893        -0.008912     -0.001939     -0.002747
     -0.84804      6.99227      1.69320         0.004316     -0.015785     -0.000000
     -0.87864      6.98245      8.60849         0.000305      0.001575     -0.001450
     -0.84291      6.99904     15.53901         0.000507      0.000195     -0.003222
      5.62064      1.27355      5.19575        -0.001232     -0.001400      0.002906
      5.65656      1.29017     12.12597        -0.000489     -0.001712      0.001924
      5.62512      1.27992     19.04102        -0.004155      0.015844      0.000663
      5.00423      1.04329      1.76886         0.028635     -0.006200     -0.024118
      5.02243      1.01513      8.73544         0.000337     -0.000396      0.000340
      5.04799      1.03614     15.52360         0.000798      0.000575     -0.003049
     -0.27051      7.23641      5.21055        -0.001025     -0.000250      0.002731
     -0.24447      7.25746     11.99948        -0.001287     -0.000405     -0.000348
     -0.22718      7.22888     18.96607        -0.028746      0.006769      0.024225
      6.15903      3.84655      1.65992         0.007073     -0.007791      0.042915
      6.15219      3.85368      8.69201        -0.000550      0.002020     -0.000064
      6.15109      3.82088     15.48013        -0.000317      0.001213     -0.003449
     -1.37359      4.45151      5.25446         0.000232     -0.001963      0.003308
     -1.37423      4.41883     12.04283         0.000148     -0.002212     -0.000022
     -1.38174      4.42600     19.07470        -0.007656      0.008549     -0.042650
      3.17960      3.41466      1.78123        -0.003447     -0.005229      0.008052
      3.14464      3.40305      8.72789         0.000075     -0.000495      0.003004
      3.15713      3.40491     15.53153        -0.002830     -0.000724     -0.001855
      1.62023      4.86737      5.20291         0.003223      0.000869      0.001960
      1.63322      4.86946     12.00689        -0.000370      0.000356     -0.003409
      1.59763      4.85772     18.95335         0.003765      0.005526     -0.008072
     -0.02085      0.03763      1.58380         0.139900     -0.140874      0.269857
      9.54506      0.00253      8.26739         0.000579      0.000752     -0.000626
     -4.75543      8.26268     15.79700         0.024270     -0.017188      0.010339
      9.53300      0.00945      4.93772        -0.024655      0.017620     -0.010022
     -4.76720      8.26993     12.46693        -0.000697     -0.000558      0.000799
     -4.75453      8.23512     19.15050        -0.140010      0.140399     -0.268206
      1.22138      2.11017      1.75808        -0.148978      0.100416     -0.011524
      1.18201      2.04425      8.64450         0.002013     -0.001075     -0.000117
      1.19908      2.07046     15.53654        -0.002050      0.002706      0.000796
      3.57822      6.20178      5.19812         0.002508     -0.002388     -0.001453
      3.59567      6.22842     12.09009        -0.001755      0.000231      0.000202
      3.55591      6.16209     18.97639         0.149168     -0.100461      0.012175
      2.32042      8.24736      1.78259         0.309392      0.105867     -0.208987
      7.18579      0.00677      8.65631         0.000985      0.002041      0.001391
      2.39858      8.26292     15.55430         0.003781      0.002535      0.006211
      2.37896      0.00940      5.18041        -0.004325     -0.001969     -0.006776
     -2.40801      8.26545     12.07830        -0.000539     -0.001099     -0.001950
      2.45680      0.02524     18.95181        -0.309790     -0.106834      0.210775
     -3.58727      6.22216      1.72374         0.086313     -0.380942      0.187839
      5.95201      6.23215      8.64119        -0.000151      0.000064     -0.002001
     -3.56769      6.18380     15.53416         0.002848     -0.011629     -0.013274
      8.34516      2.08846      5.20045        -0.002535      0.011876      0.012773
     -1.17400      2.04036     12.09337        -0.000828     -0.000150      0.002213
      8.36455      2.05064     19.01079        -0.086976      0.382423     -0.188745
      0.02611      5.52047      6.92735         0.000380     -0.002522     -0.000291
      0.02331      5.51967     13.81197        -0.000585     -0.002532      0.000776
      0.03266      5.50273      0.00903        -0.022779     -0.027156      0.001514
      4.75437      2.75269      6.92272         0.000806      0.002709     -0.000671
      4.75149      2.75214     13.80721         0.000090      0.002385     -0.000739
      4.74483      2.76958     20.72550         0.022149      0.027085     -0.001012
      4.83151      2.76823      3.47268         0.005464      0.007468      0.000830
      4.79921      2.76654     10.40318         0.001088     -0.001281      0.001712
      4.80622      2.76345     17.27469        -0.000117      0.005211      0.001163
     -0.02897      5.50886      3.45978         0.000025     -0.004995     -0.000860
     -0.02142      5.50605     10.33138        -0.000895      0.001090     -0.001356
     -0.05406      5.50424     17.26191        -0.005180     -0.006896     -0.000581
      3.66223      0.24595      1.71224        -0.018460      0.015738     -0.024667
      3.66727      0.24421      8.63464        -0.000091      0.001526     -0.002157
      3.69502      0.25603     15.53116        -0.010326      0.001720      0.012860
      1.08247      8.01650      5.20342         0.011047     -0.002107     -0.012991
      1.11068      8.02843     12.09998        -0.000562     -0.001947      0.002268
      1.11481      8.02624     19.02222         0.019537     -0.015267      0.024862
      7.50345      3.04859      1.72287        -0.002385     -0.000591     -0.003075
      7.49629      3.05962      8.63484        -0.001603     -0.000116      0.000408
      7.50876      3.04900     15.55074        -0.005481      0.007590     -0.007292
     -2.73129      5.22336      5.18391         0.006088     -0.007609      0.006707
     -2.71843      5.21276     12.09972         0.001773      0.000278     -0.000032
     -2.72624      5.22391     19.01169         0.001951      0.000252      0.002674
      3.16335      4.97754      1.73701        -0.025985     -0.016008     -0.010851
      3.15293      4.96360      8.65052         0.001086     -0.000526      0.000276
      3.15529      4.96718     15.55764        -0.001427     -0.003016      0.003482
      1.62224      3.30508      5.17696         0.000908      0.002976     -0.003954
      1.62493      3.30890     12.08409        -0.001308      0.000249     -0.000477
      1.61397      3.29485     18.99750         0.026727      0.016586      0.011285
      9.50936      0.03503      3.95800         0.069799     -0.039203      0.010225
     -4.76079      8.26558     13.44501        -0.000358     -0.000796     -0.000239
      9.11380      0.05100     20.00492         0.113585     -0.205643      0.339298
     -4.33842      8.22226      0.72862        -0.112601      0.203163     -0.340462
      9.53870      0.00686      7.28931         0.000204      0.000762      0.000244
     -4.73191      8.23704     16.77672        -0.069917      0.039452     -0.009935
 -----------------------------------------------------------------------------------
    total drift:                               -0.000571      0.000338      0.001207


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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -934.44084855 eV

  energy  without entropy=     -934.44084855  energy(sigma->0) =     -934.44084855
 
 d Force = 0.1668606E-01[-0.181E-03, 0.336E-01]  d Energy = 0.1632126E-01 0.365E-03
 d Force = 0.3098449E+01[ 0.302E+01, 0.317E+01]  d Ewald  = 0.3097896E+01 0.553E-03


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


    POTLOK:  cpu time    0.04: real time    0.04


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


 stress matrix after NEB project (eV)
    -46.14871     -0.14292      1.89386
     -0.14292    -44.30816     -0.91908
      1.89386     -0.91908    -45.67289
  FORCES: max atom, RMS     0.435244    0.103711
  FORCE total and by dimension    1.191554    0.382423
  Stress total and by dimension   78.662778   46.148712


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


    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   :      61334.53 KBytes
  max/ min on nodes  :       5752.48       4785.47

    ORTHCH:  cpu time    0.24: real time    0.25
     LOOP+:  cpu time   13.66: real time   13.74


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


    POTLOK:  cpu time    0.03: real time    0.03
    SETDIJ:  cpu time    0.01: real time    0.01
     EDDAV:  cpu time    1.80: real time    1.81
       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    1.89: real time    1.90

 eigenvalue-minimisations  :  4356
 total energy-change (2. order) :-0.2083354E-01  (-0.1379621E+00)
 number of electron     863.9999994 magnetization 
 augmentation part      122.8644472 magnetization 

 Broyden mixing:
  rms(total) = 0.33013E-01    rms(broyden)= 0.32941E-01
  rms(prec ) = 0.33981E-01
  weight for this iteration     100.00

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      3158.96111844
  Ewald energy   TEWEN  =    -49542.62581753
  -Hartree energ DENC   =    -17288.42378686
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      3631.59285379
  PAW double counting   =    101750.02522151  -101746.30247650
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -8040.37507874
  atomic energy  EATOM  =     67142.68628395
  ---------------------------------------------------
  free energy    TOTEN  =      -934.46168194 eV

  energy without entropy =     -934.46168194  energy(sigma->0) =     -934.46168194


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




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


    POTLOK:  cpu time    0.03: real time    0.03
    SETDIJ:  cpu time    0.01: real time    0.01
    EDDIAG:  cpu time    0.34: real time    0.34
  RMM-DIIS:  cpu time    0.73: real time    0.73
    ORTHCH:  cpu time    0.12: real time    0.12
       DOS:  cpu time    0.00: real time    0.00
    CHARGE:  cpu time    0.04: real time    0.04
    MIXING:  cpu time    0.00: real time    0.00
    --------------------------------------------
      LOOP:  cpu time    1.27: real time    1.28

 eigenvalue-minimisations  :  4179
 total energy-change (2. order) :-0.3740869E-02  (-0.5067666E-02)
 number of electron     863.9999994 magnetization 
 augmentation part      122.8632526 magnetization 

 Broyden mixing:
  rms(total) = 0.13797E-01    rms(broyden)= 0.13774E-01
  rms(prec ) = 0.14182E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.2641
  1.2641

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      3158.96111844
  Ewald energy   TEWEN  =    -49542.62581753
  -Hartree energ DENC   =    -17288.45221683
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      3631.59501926
  PAW double counting   =    101752.20315817  -101748.48838064
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -8040.34458763
  atomic energy  EATOM  =     67142.68628395
  ---------------------------------------------------
  free energy    TOTEN  =      -934.46542281 eV

  energy without entropy =     -934.46542281  energy(sigma->0) =     -934.46542281


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




----------------------------------------- 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    1.01: real time    1.01
    ORTHCH:  cpu time    0.12: real time    0.12
       DOS:  cpu time    0.00: real time    0.00
    CHARGE:  cpu time    0.04: real time    0.04
    MIXING:  cpu time    0.00: real time    0.00
    --------------------------------------------
      LOOP:  cpu time    1.56: real time    1.56

 eigenvalue-minimisations  :  5519
 total energy-change (2. order) : 0.2978025E-03  (-0.1418825E-03)
 number of electron     863.9999994 magnetization 
 augmentation part      122.8627376 magnetization 

 Broyden mixing:
  rms(total) = 0.67874E-02    rms(broyden)= 0.67821E-02
  rms(prec ) = 0.70066E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.6923
  1.0881  2.2964

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      3158.96111844
  Ewald energy   TEWEN  =    -49542.62581753
  -Hartree energ DENC   =    -17288.45963845
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      3631.59542118
  PAW double counting   =    101752.23270291  -101748.51963749
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -8040.33555801
  atomic energy  EATOM  =     67142.68628395
  ---------------------------------------------------
  free energy    TOTEN  =      -934.46512501 eV

  energy without entropy =     -934.46512501  energy(sigma->0) =     -934.46512501


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




----------------------------------------- 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    0.90: 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  :  4989
 total energy-change (2. order) : 0.3442740E-04  (-0.2531656E-04)
 number of electron     863.9999994 magnetization 
 augmentation part      122.8623894 magnetization 

 Broyden mixing:
  rms(total) = 0.11355E-02    rms(broyden)= 0.11330E-02
  rms(prec ) = 0.11960E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.5294
  2.4741  1.0570  1.0570

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      3158.96111844
  Ewald energy   TEWEN  =    -49542.62581753
  -Hartree energ DENC   =    -17288.46101766
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      3631.59519060
  PAW double counting   =    101752.06343513  -101748.34937138
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -8040.33491214
  atomic energy  EATOM  =     67142.68628395
  ---------------------------------------------------
  free energy    TOTEN  =      -934.46509058 eV

  energy without entropy =     -934.46509058  energy(sigma->0) =     -934.46509058


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




----------------------------------------- Iteration    4(   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    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    1.75: real time    1.76

 eigenvalue-minimisations  :  6879
 total energy-change (2. order) : 0.3884343E-06  (-0.3933077E-05)
 number of electron     863.9999994 magnetization 
 augmentation part      122.8621317 magnetization 

 Broyden mixing:
  rms(total) = 0.53426E-03    rms(broyden)= 0.53383E-03
  rms(prec ) = 0.57095E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.5317
  2.5497  1.4809  0.9424  1.1538

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      3158.96111844
  Ewald energy   TEWEN  =    -49542.62581753
  -Hartree energ DENC   =    -17288.47081595
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      3631.59576442
  PAW double counting   =    101752.05430554  -101748.33843913
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -8040.32748993
  atomic energy  EATOM  =     67142.68628395
  ---------------------------------------------------
  free energy    TOTEN  =      -934.46509019 eV

  energy without entropy =     -934.46509019  energy(sigma->0) =     -934.46509019


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




----------------------------------------- Iteration    4(   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    1.02: real time    1.02
    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  :  5148
 total energy-change (2. order) :-0.1140579E-05  (-0.1312418E-05)
 number of electron     863.9999994 magnetization 
 augmentation part      122.8618734 magnetization 

 Broyden mixing:
  rms(total) = 0.23596E-03    rms(broyden)= 0.23584E-03
  rms(prec ) = 0.25249E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.5066
  2.5832  1.5276  1.0182  1.2021  1.2021

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      3158.96111844
  Ewald energy   TEWEN  =    -49542.62581753
  -Hartree energ DENC   =    -17288.47878740
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      3631.59621090
  PAW double counting   =    101752.05161574  -101748.33294043
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -8040.32277500
  atomic energy  EATOM  =     67142.68628395
  ---------------------------------------------------
  free energy    TOTEN  =      -934.46509133 eV

  energy without entropy =     -934.46509133  energy(sigma->0) =     -934.46509133


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




----------------------------------------- Iteration    4(   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    0.67: real time    0.67
    ORTHCH:  cpu time    0.12: real time    0.12
       DOS:  cpu time    0.00: real time    0.00
    --------------------------------------------
      LOOP:  cpu time    1.17: real time    1.17

 eigenvalue-minimisations  :  3158
 total energy-change (2. order) :-0.4078174E-06  (-0.3016295E-06)
 number of electron     863.9999994 magnetization 
 augmentation part      122.8618734 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      3158.96111844
  Ewald energy   TEWEN  =    -49542.62581753
  -Hartree energ DENC   =    -17288.48239465
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      3631.59637852
  PAW double counting   =    101752.04361488  -101748.32271783
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -8040.32155752
  atomic energy  EATOM  =     67142.68628395
  ---------------------------------------------------
  free energy    TOTEN  =      -934.46509174 eV

  energy without entropy =     -934.46509174  energy(sigma->0) =     -934.46509174


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




 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 -71.5546       2 -71.4612       3 -71.5092       4 -71.5091       5 -71.4612
       6 -71.5550       7 -71.4404       8 -71.4738       9 -71.4819      10 -71.4819
      11 -71.4741      12 -71.4400      13 -71.4939      14 -71.4595      15 -71.4935
      16 -71.4933      17 -71.4596      18 -71.4943      19 -71.4985      20 -71.4820
      21 -71.5049      22 -71.5047      23 -71.4818      24 -71.4989      25 -71.4753
      26 -71.4954      27 -71.5115      28 -71.5115      29 -71.4950      30 -71.4758
      31 -71.4966      32 -71.4937      33 -71.5313      34 -71.5309      35 -71.4937
      36 -71.4969      37 -71.7009      38 -71.7376      39 -71.7108      40 -71.7106
      41 -71.7379      42 -71.7008      43 -71.7451      44 -71.7327      45 -71.6965
      46 -71.6963      47 -71.7328      48 -71.7453      49 -71.7418      50 -71.7293
      51 -71.7070      52 -71.7070      53 -71.7291      54 -71.7420      55 -71.7487
      56 -71.6932      57 -71.6943      58 -71.6943      59 -71.6933      60 -71.7488
      61 -71.6893      62 -71.7006      63 -71.6981      64 -71.6977      65 -71.7011
      66 -71.6895      67 -71.7420      68 -71.6931      69 -71.6971      70 -71.6971
      71 -71.6932      72 -71.7423      73 -71.2946      74 -71.0912      75 -71.1523
      76 -71.1521      77 -71.0916      78 -71.2956      79 -44.6163      80 -44.5886
      81 -44.6292      82 -44.6291      83 -44.5885      84 -44.6168      85 -44.6813
      86 -44.5926      87 -44.6221      88 -44.6220      89 -44.5926      90 -44.6821
      91 -44.7078      92 -44.6034      93 -44.6125      94 -44.6128      95 -44.6034
      96 -44.7078      97 -44.7953      98 -44.9524      99 -44.8773     100 -44.9517
     101 -44.7954     102 -44.8778     103 -44.8307     104 -44.8672     105 -44.9026
     106 -44.9029     107 -44.8681     108 -44.8304     109 -86.5808     110 -86.5398
     111 -86.5453     112 -86.5452     113 -86.5398     114 -86.5809     115 -86.5389
     116 -86.5471     117 -86.5391     118 -86.5388     119 -86.5475     120 -86.5389
     121 -86.5718     122 -86.5417     123 -86.5409     124 -86.5407     125 -86.5418
     126 -86.5721     127 -35.8018     128 -35.7703     129 -36.2949     130 -36.2914
     131 -35.7697     132 -35.8020
 
 
 
 E-fermi :   2.0641     XC(G=0): -10.0062     alpha+bet :-11.5698


 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -36.0593      2.00000
      2     -36.0586      2.00000
      3     -36.0175      2.00000
      4     -36.0173      2.00000
      5     -35.9925      2.00000
      6     -35.9921      2.00000
      7     -35.9892      2.00000
      8     -35.9884      2.00000
      9     -35.9492      2.00000
     10     -35.9490      2.00000
     11     -35.9176      2.00000
     12     -35.9175      2.00000
     13     -35.8339      2.00000
     14     -35.8337      2.00000
     15     -35.8032      2.00000
     16     -35.8025      2.00000
     17     -35.7523      2.00000
     18     -35.7522      2.00000
     19     -35.7462      2.00000
     20     -35.7458      2.00000
     21     -35.7441      2.00000
     22     -35.7439      2.00000
     23     -35.7378      2.00000
     24     -35.7376      2.00000
     25     -35.7264      2.00000
     26     -35.7257      2.00000
     27     -35.7164      2.00000
     28     -35.7163      2.00000
     29     -35.7123      2.00000
     30     -35.7115      2.00000
     31     -18.3190      2.00000
     32     -18.2991      2.00000
     33     -18.2961      2.00000
     34     -18.2884      2.00000
     35     -18.2703      2.00000
     36     -18.2598      2.00000
     37     -18.2552      2.00000
     38     -18.2485      2.00000
     39     -18.2459      2.00000
     40     -18.2256      2.00000
     41     -18.2175      2.00000
     42     -18.1701      2.00000
     43     -18.1685      2.00000
     44     -18.1594      2.00000
     45     -18.1507      2.00000
     46     -18.1482      2.00000
     47     -18.0741      2.00000
     48     -18.0620      2.00000
     49     -17.5641      2.00000
     50     -17.4517      2.00000
     51     -17.4442      2.00000
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    270      -2.3206      2.00000
    271      -2.3006      2.00000
    272      -2.2874      2.00000
    273      -2.2109      2.00000
    274      -2.1578      2.00000
    275      -1.8820      2.00000
    276      -1.7656      2.00000
    277      -1.0561      2.00000
    278      -0.9892      2.00000
    279      -0.9870      2.00000
    280      -0.9858      2.00000
    281      -0.9821      2.00000
    282      -0.9577      2.00000
    283      -0.9541      2.00000
    284      -0.8501      2.00000
    285      -0.8270      2.00000
    286      -0.8168      2.00000
    287      -0.7988      2.00000
    288      -0.7958      2.00000
    289      -0.7851      2.00000
    290      -0.7801      2.00000
    291      -0.7586      2.00000
    292      -0.6819      2.00000
    293      -0.6690      2.00000
    294      -0.6211      2.00000
    295      -0.6138      2.00000
    296      -0.5839      2.00000
    297      -0.5743      2.00000
    298      -0.5736      2.00000
    299      -0.5602      2.00000
    300      -0.5533      2.00000
    301      -0.5511      2.00000
    302      -0.5470      2.00000
    303      -0.5431      2.00000
    304      -0.4883      2.00000
    305      -0.4866      2.00000
    306      -0.4859      2.00000
    307      -0.4752      2.00000
    308      -0.4711      2.00000
    309      -0.4590      2.00000
    310      -0.4575      2.00000
    311      -0.4338      2.00000
    312      -0.4264      2.00000
    313      -0.4196      2.00000
    314      -0.3994      2.00000
    315      -0.3950      2.00000
    316      -0.3506      2.00000
    317      -0.3494      2.00000
    318      -0.3374      2.00000
    319      -0.3171      2.00000
    320      -0.3147      2.00000
    321      -0.3130      2.00000
    322      -0.2964      2.00000
    323      -0.2735      2.00000
    324      -0.2521      2.00000
    325      -0.2467      2.00000
    326      -0.2454      2.00000
    327      -0.2058      2.00000
    328      -0.1938      2.00000
    329      -0.1886      2.00000
    330      -0.1487      2.00000
    331      -0.1044      2.00000
    332      -0.0926      2.00000
    333      -0.0512      2.00000
    334      -0.0474      2.00000
    335      -0.0453      2.00000
    336      -0.0302      2.00000
    337       0.0249      2.00000
    338       0.0449      2.00000
    339       0.0703      2.00000
    340       0.0907      2.00000
    341       0.0949      2.00000
    342       0.1104      2.00000
    343       0.1417      2.00000
    344       0.1493      2.00000
    345       0.1694      2.00000
    346       0.1752      2.00000
    347       0.1754      2.00000
    348       0.1842      2.00000
    349       0.2060      2.00000
    350       0.2088      2.00000
    351       0.2299      2.00000
    352       0.2342      2.00000
    353       0.2785      2.00000
    354       0.3072      2.00000
    355       0.3220      2.00000
    356       0.3312      2.00000
    357       0.3390      2.00000
    358       0.4169      2.00000
    359       0.4355      2.00000
    360       0.4533      2.00000
    361       0.4745      2.00000
    362       0.4951      2.00000
    363       0.5019      2.00000
    364       0.5055      2.00000
    365       0.5207      2.00000
    366       0.5654      2.00000
    367       0.8529      2.00000
    368       0.8733      2.00000
    369       0.9173      2.00000
    370       0.9282      2.00000
    371       0.9324      2.00000
    372       0.9327      2.00000
    373       0.9846      2.00000
    374       1.0272      2.00000
    375       1.0595      2.00000
    376       1.0714      2.00000
    377       1.0889      2.00000
    378       1.0922      2.00000
    379       1.1432      2.00000
    380       1.1501      2.00000
    381       1.1565      2.00000
    382       1.1757      2.00000
    383       1.1882      2.00000
    384       1.2007      2.00000
    385       1.2140      2.00000
    386       1.2199      2.00000
    387       1.2266      2.00000
    388       1.2294      2.00000
    389       1.2606      2.00000
    390       1.2641      2.00000
    391       1.2690      2.00000
    392       1.2731      2.00000
    393       1.2954      2.00000
    394       1.2973      2.00000
    395       1.3163      2.00000
    396       1.3169      2.00000
    397       1.3341      2.00000
    398       1.3347      2.00000
    399       1.3630      2.00000
    400       1.3656      2.00000
    401       1.3690      2.00000
    402       1.3899      2.00000
    403       1.4135      2.00000
    404       1.4182      2.00000
    405       1.4387      2.00000
    406       1.4424      2.00000
    407       1.4649      2.00000
    408       1.4761      2.00000
    409       1.4820      2.00000
    410       1.4865      2.00000
    411       1.5088      2.00000
    412       1.5121      2.00000
    413       1.5481      2.00000
    414       1.5502      2.00000
    415       1.5586      2.00000
    416       1.5686      2.00000
    417       1.5688      2.00000
    418       1.5828      2.00000
    419       1.5906      2.00000
    420       1.6061      2.00000
    421       1.6127      2.00000
    422       1.6304      2.00000
    423       1.6427      2.00000
    424       1.6832      2.00000
    425       1.6994      2.00000
    426       1.7544      2.00000
    427       1.7663      2.00000
    428       1.7706      2.00000
    429       1.7977      2.00000
    430       1.7993      2.00000
    431       1.8050      2.00000
    432       1.8165      2.00000
    433       7.6637      0.00000
    434       8.1005      0.00000
    435       8.1603      0.00000
    436       8.1720      0.00000
    437       8.1763      0.00000
    438       8.4124      0.00000
    439       8.4276      0.00000
    440       8.4533      0.00000
    441       8.4698      0.00000
    442       8.4805      0.00000
    443       8.5017      0.00000
    444       8.5619      0.00000
    445       8.5658      0.00000
    446       8.5902      0.00000
    447       8.5905      0.00000
    448       8.6380      0.00000
    449       8.6687      0.00000
    450       8.7508      0.00000
    451       8.7614      0.00000
    452       8.7893      0.00000
    453       8.8201      0.00000
    454       8.8312      0.00000
    455       8.8746      0.00000
    456       8.8848      0.00000
    457       8.8886      0.00000
    458       8.9037      0.00000
    459       8.9105      0.00000
    460       8.9318      0.00000
    461       8.9478      0.00000
    462       8.9536      0.00000
    463       8.9682      0.00000
    464       8.9953      0.00000
    465       9.0222      0.00000
    466       9.0550      0.00000
    467       9.0845      0.00000
    468       9.0950      0.00000
    469       9.1157      0.00000
    470       9.1390      0.00000
    471       9.1454      0.00000
    472       9.1577      0.00000
    473       9.1617      0.00000
    474       9.1844      0.00000
    475       9.2265      0.00000
    476       9.2292      0.00000
    477       9.2406      0.00000
    478       9.2489      0.00000
    479       9.2492      0.00000
    480       9.2820      0.00000
    481       9.3199      0.00000
    482       9.3206      0.00000
    483       9.3264      0.00000
    484       9.3469      0.00000
    485       9.3608      0.00000
    486       9.3615      0.00000
    487       9.3681      0.00000
    488       9.3709      0.00000
    489       9.3822      0.00000
    490       9.4041      0.00000
    491       9.4056      0.00000
    492       9.4154      0.00000
    493       9.4215      0.00000
    494       9.4324      0.00000
    495       9.4396      0.00000
    496       9.4550      0.00000
    497       9.4555      0.00000
    498       9.4624      0.00000
    499       9.4655      0.00000
    500       9.4824      0.00000
    501       9.4938      0.00000
    502       9.5094      0.00000
    503       9.5241      0.00000
    504       9.5392      0.00000
    505       9.5744      0.00000
    506       9.5789      0.00000
    507       9.5888      0.00000
    508       9.5952      0.00000
    509       9.6476      0.00000
    510       9.6477      0.00000
    511       9.6693      0.00000
    512       9.6724      0.00000
    513       9.7036      0.00000
    514       9.7062      0.00000
    515       9.7502      0.00000
    516       9.7639      0.00000
    517       9.7687      0.00000
    518       9.7914      0.00000
    519       9.8048      0.00000
    520       9.8528      0.00000
    521       9.8836      0.00000
    522       9.9419      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
 12.384 -15.084   0.026  -0.067  -0.039  -0.033   0.085   0.049
-15.084  18.393  -0.033   0.085   0.050   0.042  -0.108  -0.063
  0.026  -0.033  -8.580   0.030   0.019  10.327  -0.040  -0.025
 -0.067   0.085   0.030  -8.658  -0.049  -0.040  10.431   0.065
 -0.039   0.050   0.019  -0.049  -8.601  -0.025   0.065  10.355
 -0.033   0.042  10.327  -0.040  -0.025 -12.280   0.054   0.034
  0.085  -0.108  -0.040  10.431   0.065   0.054 -12.420  -0.088
  0.049  -0.063  -0.025   0.065  10.355   0.034  -0.088 -12.318
 total augmentation occupancy for first ion, spin component:           1
  2.914   0.519  -0.097   0.254   0.151  -0.042   0.112   0.066
  0.519   0.137  -0.092   0.239   0.139  -0.023   0.062   0.036
 -0.097  -0.092   2.210  -0.045  -0.040   0.266  -0.042  -0.029
  0.254   0.239  -0.045   2.384   0.105  -0.042   0.383   0.074
  0.151   0.139  -0.040   0.105   2.245  -0.029   0.074   0.295
 -0.042  -0.023   0.266  -0.042  -0.029   0.036  -0.013  -0.008
  0.112   0.062  -0.042   0.383   0.074  -0.013   0.072   0.022
  0.066   0.036  -0.029   0.074   0.295  -0.008   0.022   0.045


------------------------ 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    0.44: real time    0.44
    STRESS:  cpu time    1.33: real time    1.33
    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  3158.96112  3158.96112  3158.96112
  Ewald  -16838.02243-16838.69076-15866.38119   -14.81924    -6.60752   -96.09722
  Hartree  5610.75182  5621.51324  6056.22129    -7.44325   -11.85350   -25.23729
  E(xc)   -4053.13361 -4053.25980 -4048.59627    -0.04167    -0.00131    -0.29030
  Local   -2030.88873 -2049.69828 -3375.50846    20.32125    20.59649   101.58926
  n-local -2180.13728 -2181.02243 -2195.70504     0.12817     0.55041    -0.85773
  augment  1163.74991  1164.37195  1164.39859     0.10247    -0.15524     1.32973
  Kinetic 15122.55311 15133.51638 15060.95542     1.67594    -3.43727    21.48132
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total     -46.16608   -44.30859   -45.65454    -0.07633    -0.90794     1.91778
  in kB     -45.14456   -43.32817   -44.64434    -0.07465    -0.88785     1.87534
  external pressure =      -44.37 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
 -----------------------------------------------------------------------------------------------
   0.847E+02 0.134E+00 0.100E+03   -.101E+03 0.105E+02 -.127E+03   0.159E+02 -.107E+02 0.275E+02   -.123E-02 -.353E-03 -.174E-03
   0.839E+02 -.174E+01 0.928E+02   -.990E+02 0.130E+02 -.121E+03   0.152E+02 -.112E+02 0.278E+02   -.102E-03 0.800E-04 0.419E-03
   0.940E+02 0.606E+01 0.111E+03   -.111E+03 0.361E+01 -.138E+03   0.173E+02 -.966E+01 0.270E+02   -.218E-03 0.398E-04 -.286E-03
   -.940E+02 -.604E+01 -.111E+03   0.111E+03 -.363E+01 0.138E+03   -.173E+02 0.967E+01 -.271E+02   0.220E-03 -.301E-04 0.284E-03
   -.838E+02 0.175E+01 -.928E+02   0.990E+02 -.130E+02 0.121E+03   -.152E+02 0.112E+02 -.278E+02   0.104E-03 -.785E-04 -.430E-03
   -.848E+02 -.171E+00 -.100E+03   0.101E+03 -.105E+02 0.127E+03   -.159E+02 0.107E+02 -.275E+02   0.122E-02 0.349E-03 0.184E-03
   -.439E+02 0.776E+02 0.986E+02   0.448E+02 -.986E+02 -.125E+03   -.102E+01 0.210E+02 0.264E+02   -.325E-03 0.878E-03 -.281E-03
   -.403E+02 0.753E+02 0.916E+02   0.386E+02 -.947E+02 -.119E+03   0.174E+01 0.194E+02 0.274E+02   0.132E-03 0.199E-03 0.239E-03
   -.517E+02 0.789E+02 0.112E+03   0.533E+02 -.993E+02 -.138E+03   -.158E+01 0.204E+02 0.267E+02   0.159E-03 0.320E-03 -.698E-04
   0.517E+02 -.789E+02 -.112E+03   -.532E+02 0.993E+02 0.138E+03   0.158E+01 -.204E+02 -.267E+02   -.163E-03 -.322E-03 0.658E-04
   0.403E+02 -.753E+02 -.916E+02   -.386E+02 0.947E+02 0.119E+03   -.173E+01 -.194E+02 -.274E+02   -.131E-03 -.205E-03 -.247E-03
   0.439E+02 -.776E+02 -.986E+02   -.449E+02 0.986E+02 0.125E+03   0.103E+01 -.210E+02 -.264E+02   0.332E-03 -.873E-03 0.300E-03
   -.408E+02 -.749E+02 0.100E+03   0.576E+02 0.841E+02 -.128E+03   -.168E+02 -.919E+01 0.279E+02   0.538E-03 0.289E-04 -.214E-03
   -.428E+02 -.714E+02 0.926E+02   0.599E+02 0.794E+02 -.120E+03   -.171E+02 -.794E+01 0.278E+02   0.106E-03 -.400E-04 0.255E-03
   -.411E+02 -.825E+02 0.112E+03   0.577E+02 0.930E+02 -.139E+03   -.166E+02 -.105E+02 0.271E+02   0.146E-03 -.862E-04 -.129E-03
   0.411E+02 0.825E+02 -.112E+03   -.577E+02 -.930E+02 0.139E+03   0.166E+02 0.105E+02 -.271E+02   -.144E-03 0.826E-04 0.123E-03
   0.428E+02 0.714E+02 -.926E+02   -.599E+02 -.794E+02 0.120E+03   0.171E+02 0.794E+01 -.278E+02   -.109E-03 0.418E-04 -.264E-03
   0.408E+02 0.749E+02 -.100E+03   -.576E+02 -.841E+02 0.128E+03   0.168E+02 0.919E+01 -.279E+02   -.536E-03 -.303E-04 0.224E-03
   -.883E+02 -.999E+00 0.911E+02   0.105E+03 -.961E+01 -.118E+03   -.166E+02 0.106E+02 0.267E+02   0.571E-03 -.161E-03 -.219E-03
   -.105E+03 -.707E+01 0.106E+03   0.124E+03 -.148E+01 -.132E+03   -.186E+02 0.856E+01 0.264E+02   0.893E-04 -.410E-05 -.168E-03
   -.904E+02 -.417E+01 0.109E+03   0.109E+03 -.445E+01 -.136E+03   -.182E+02 0.860E+01 0.269E+02   0.160E-03 -.138E-03 0.486E-03
   0.904E+02 0.414E+01 -.109E+03   -.109E+03 0.446E+01 0.136E+03   0.183E+02 -.859E+01 -.269E+02   -.158E-03 0.140E-03 -.475E-03
   0.105E+03 0.709E+01 -.106E+03   -.124E+03 0.147E+01 0.132E+03   0.186E+02 -.856E+01 -.264E+02   -.867E-04 0.615E-05 0.153E-03
   0.883E+02 0.102E+01 -.911E+02   -.105E+03 0.959E+01 0.118E+03   0.166E+02 -.106E+02 -.267E+02   -.578E-03 0.168E-03 0.214E-03
   0.434E+02 -.730E+02 0.954E+02   -.421E+02 0.919E+02 -.123E+03   -.131E+01 -.189E+02 0.276E+02   -.466E-03 -.749E-03 -.103E-02
   0.591E+02 -.844E+02 0.106E+03   -.602E+02 0.104E+03 -.133E+03   0.105E+01 -.199E+02 0.269E+02   -.537E-04 -.140E-03 -.103E-03
   0.487E+02 -.756E+02 0.105E+03   -.474E+02 0.941E+02 -.133E+03   -.138E+01 -.184E+02 0.273E+02   -.542E-03 -.352E-03 0.114E-02
   -.488E+02 0.756E+02 -.105E+03   0.474E+02 -.941E+02 0.133E+03   0.137E+01 0.184E+02 -.273E+02   0.544E-03 0.350E-03 -.112E-02
   -.592E+02 0.844E+02 -.106E+03   0.602E+02 -.104E+03 0.133E+03   -.105E+01 0.199E+02 -.269E+02   0.526E-04 0.137E-03 0.869E-04
   -.434E+02 0.731E+02 -.954E+02   0.421E+02 -.919E+02 0.123E+03   0.132E+01 0.189E+02 -.276E+02   0.464E-03 0.747E-03 0.104E-02
   0.450E+02 0.771E+02 0.909E+02   -.627E+02 -.860E+02 -.118E+03   0.177E+02 0.887E+01 0.268E+02   -.372E-03 0.672E-04 -.819E-03
   0.464E+02 0.952E+02 0.105E+03   -.634E+02 -.107E+03 -.131E+03   0.170E+02 0.113E+02 0.265E+02   -.963E-04 0.169E-04 -.125E-03
   0.437E+02 0.816E+02 0.108E+03   -.608E+02 -.925E+02 -.135E+03   0.171E+02 0.109E+02 0.268E+02   -.551E-03 0.404E-04 0.809E-03
   -.437E+02 -.816E+02 -.108E+03   0.608E+02 0.925E+02 0.135E+03   -.171E+02 -.109E+02 -.268E+02   0.546E-03 -.448E-04 -.799E-03
   -.464E+02 -.953E+02 -.105E+03   0.634E+02 0.107E+03 0.131E+03   -.170E+02 -.113E+02 -.265E+02   0.931E-04 -.128E-04 0.112E-03
   -.450E+02 -.771E+02 -.909E+02   0.627E+02 0.860E+02 0.118E+03   -.177E+02 -.886E+01 -.268E+02   0.370E-03 -.681E-04 0.819E-03
   -.601E+02 -.273E+02 -.160E+01   0.860E+02 0.465E+02 0.176E+01   -.259E+02 -.192E+02 -.160E+00   -.440E-03 -.317E-03 -.616E-03
   -.642E+02 -.218E+02 -.451E+01   0.900E+02 0.406E+02 0.391E+01   -.259E+02 -.188E+02 0.605E+00   -.736E-04 -.764E-04 0.292E-03
   -.650E+02 -.251E+02 0.118E+02   0.905E+02 0.446E+02 -.120E+02   -.256E+02 -.195E+02 0.266E+00   -.166E-03 -.123E-03 0.495E-03
   0.650E+02 0.251E+02 -.117E+02   -.905E+02 -.446E+02 0.120E+02   0.256E+02 0.195E+02 -.270E+00   0.170E-03 0.122E-03 -.500E-03
   0.642E+02 0.218E+02 0.452E+01   -.900E+02 -.406E+02 -.392E+01   0.259E+02 0.188E+02 -.601E+00   0.733E-04 0.702E-04 -.301E-03
   0.601E+02 0.274E+02 0.156E+01   -.860E+02 -.466E+02 -.173E+01   0.259E+02 0.192E+02 0.160E+00   0.449E-03 0.315E-03 0.626E-03
   0.550E+02 -.393E+02 -.688E+01   -.848E+02 0.514E+02 0.734E+01   0.299E+02 -.121E+02 -.459E+00   0.310E-03 -.547E-03 -.554E-03
   0.507E+02 -.452E+02 -.971E+01   -.799E+02 0.580E+02 0.968E+01   0.292E+02 -.128E+02 0.289E-01   0.266E-04 -.105E-03 0.325E-03
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 -----------------------------------------------------------------------------------------------
   0.340E-01 -.141E-01 0.690E-02   0.100E-11 -.665E-12 -.426E-12   -.347E-01 0.146E-01 -.613E-02   -.166E-04 -.824E-05 0.459E-04
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      2.90378      0.72365      0.44034        -0.075497     -0.030871      0.040505
      2.95550      0.75184      7.35062        -0.000842     -0.000373     -0.001567
      2.87817      0.70153     14.28657         0.000390     -0.000488     -0.004783
      1.89887      7.57062      6.44822         0.000093      0.000752      0.004678
      1.82271      7.52096     13.38392         0.000557      0.000147      0.001341
      1.87362      7.54884     20.29404         0.075707      0.031019     -0.040550
      7.55192      2.08596      0.50793        -0.085847      0.052956     -0.079094
      7.44183      2.16362      7.36847         0.002414      0.001222      0.000156
      7.59434      2.08812     14.33437         0.002056      0.001076      0.006846
     -2.81662      6.18432      6.40025        -0.002239     -0.001293     -0.006702
     -2.66434      6.10880     13.36609        -0.001751     -0.001057     -0.000092
     -2.77505      6.18665     20.22647         0.086073     -0.052990      0.079438
      3.92943      5.40719      0.45783         0.003776     -0.006071      0.002176
      3.93263      5.34815      7.36445         0.000494     -0.000765     -0.000658
      3.93323      5.47144     14.31068        -0.001686     -0.005405     -0.000361
      0.84434      2.80087      6.42395         0.001977      0.005198      0.000116
      0.84526      2.92419     13.37014        -0.001019      0.001030      0.000608
      0.84782      2.86516     20.27663        -0.003711      0.006047     -0.002292
      1.86649      7.54791      3.94729         0.014182      0.014302     -0.020456
      2.00085      7.63046     10.89138        -0.000525      0.000764      0.000763
      1.97298      7.62244     17.79483        -0.026133     -0.022099     -0.028722
      2.80370      0.64938      2.93948         0.026656      0.022396      0.028719
      2.77686      0.64194      9.84314         0.000306     -0.000882     -0.000553
      2.91137      0.72481     16.78747        -0.014343     -0.014803      0.019833
     -2.68432      6.09490      3.89890         0.008921     -0.008357      0.010824
     -2.77639      6.15802     10.86755         0.000847     -0.001143     -0.000591
     -2.67162      6.10012     17.72381        -0.041647      0.020171      0.051506
      7.44885      2.17232      3.01069         0.041563     -0.020066     -0.051465
      7.55454      2.11433      9.86696        -0.000759      0.001238      0.000609
      7.46169      2.17739     16.83571        -0.009027      0.008447     -0.011152
      0.80903      2.87407      3.92536        -0.004162     -0.001760      0.001968
      0.82041      2.76146     10.87300        -0.001200     -0.002550      0.000911
      0.81348      2.77370     17.77283         0.010073      0.011089      0.002692
      3.96392      5.49875      2.96163        -0.010156     -0.011149     -0.002184
      3.95741      5.51117      9.86158         0.000977      0.002846     -0.000882
      3.96856      5.39796     16.80928         0.003563      0.002041     -0.002152
     -0.83571      4.01399      1.73642        -0.011918     -0.006454      0.001999
     -0.83834      4.01986      8.61687        -0.000461     -0.001043      0.001609
     -0.84794      4.03552     15.56062        -0.002416     -0.003040      0.002240
      5.62540      4.23686      5.17419         0.002682      0.003524     -0.002783
      5.61622      4.25253     12.11751         0.000709      0.001095     -0.001202
      5.61302      4.25837     18.99814         0.012333      0.005750     -0.002483
      1.70896      5.51420      1.74568        -0.001230     -0.000885     -0.002065
      1.70911      5.53006      8.64547         0.001429     -0.000089      0.001221
      1.70973      5.52360     15.58562         0.001983     -0.001656     -0.000454
      3.06787      2.74881      5.14901        -0.002328      0.001767      0.000136
      3.06870      2.74236     12.08903        -0.001373      0.000354     -0.000721
      3.06839      2.75832     18.98888         0.001342      0.000640      0.002186
     -0.84798      6.99205      1.69317         0.001491     -0.009903      0.000724
     -0.87863      6.98249      8.60846         0.000115      0.000452     -0.001590
     -0.84291      6.99906     15.53895         0.000313     -0.004561     -0.003735
      5.62062      1.27351      5.19580        -0.000832      0.003699      0.003443
      5.65655      1.29013     12.12601        -0.000310     -0.000848      0.001942
      5.62506      1.28014     19.04106        -0.001273      0.010378     -0.000051
      5.00470      1.04313      1.76835         0.025101     -0.008642     -0.030864
      5.02244      1.01512      8.73544         0.000220      0.000406      0.000285
      5.04799      1.03614     15.52354        -0.001102      0.001606     -0.003350
     -0.27052      7.23641      5.21060         0.001176     -0.001465      0.003098
     -0.24450      7.25746     11.99947        -0.000712     -0.000886     -0.000248
     -0.22765      7.22906     18.96658        -0.024938      0.009252      0.030764
      6.15911      3.84645      1.66080         0.005116     -0.016278      0.041306
      6.15218      3.85373      8.69201        -0.000343      0.001444     -0.000731
      6.15107      3.82091     15.48006        -0.001193      0.002525     -0.001331
     -1.37358      4.45146      5.25453         0.001357     -0.003120      0.001192
     -1.37422      4.41878     12.04283         0.000017     -0.001652      0.000666
     -1.38184      4.42612     19.07383        -0.005443      0.016843     -0.041065
      3.17952      3.41453      1.78139        -0.006498     -0.007209      0.004108
      3.14464      3.40304      8.72795         0.000564     -0.000241      0.002651
      3.15707      3.40489     15.53149        -0.001215     -0.000210      0.000050
      1.62030      4.86739      5.20295         0.001483      0.000199     -0.000036
      1.63322      4.86946     12.00683        -0.000807      0.000066     -0.002989
      1.59772      4.85786     18.95319         0.006819      0.007611     -0.004107
     -0.01626      0.03444      1.58609         0.135927     -0.131594      0.224491
      9.54507      0.00254      8.26738         0.000840      0.000706     -0.000017
     -4.75493      8.26233     15.79716         0.019550     -0.014562     -0.007855
      9.53250      0.00981      4.93756        -0.019962      0.014979      0.007966
     -4.76721      8.26992     12.46694        -0.000941     -0.000534      0.000071
     -4.75914      8.23831     19.14827        -0.132785      0.130559     -0.229154
      1.21833      2.11222      1.75787        -0.122531      0.082801     -0.003370
      1.18205      2.04422      8.64449         0.002144     -0.001126      0.000112
      1.19903      2.07051     15.53656         0.002377     -0.001350      0.000763
      3.57828      6.20173      5.19809        -0.001846      0.001576     -0.001243
      3.59564      6.22843     12.09009        -0.001927      0.000381     -0.000016
      3.55897      6.16004     18.97661         0.122632     -0.082887      0.003742
      2.32663      8.24951      1.77838         0.271882      0.092319     -0.177386
      7.18581      0.00682      8.65634         0.000458      0.001114      0.000485
      2.39866      8.26298     15.55442         0.000371     -0.001314      0.009379
      2.37886      0.00936      5.18028        -0.000794      0.001768     -0.009827
     -2.40802      8.26542     12.07826        -0.000100     -0.000273     -0.000894
      2.45058      0.02306     18.95606        -0.272166     -0.093171      0.178725
     -3.58554      6.21440      1.72757         0.079678     -0.315475      0.162539
      5.95200      6.23215      8.64115        -0.000382      0.000589     -0.001100
     -3.56764      6.18357     15.53389         0.002472     -0.005836     -0.013671
      8.34511      2.08870      5.20071        -0.002238      0.006048      0.013240
     -1.17402      2.04036     12.09342        -0.000503     -0.000702      0.001289
      8.36281      2.05843     19.00694        -0.080215      0.316621     -0.163201
      0.02611      5.52042      6.92735         0.002566      0.000075      0.000427
      0.02329      5.51961     13.81199         0.000373     -0.000338      0.000568
      0.03216      5.50215      0.00906        -0.016917     -0.010935      0.002036
      4.75439      2.75275      6.92271        -0.000168      0.000481     -0.000484
      4.75149      2.75219     13.80719        -0.002149     -0.000175     -0.001141
      4.74531      2.77016     20.72548         0.016357      0.010869     -0.001600
      4.83162      2.76839      3.47270        -0.002831     -0.006347      0.002590
      4.79924      2.76652     10.40321         0.000761     -0.001605      0.001713
      4.80623      2.76357     17.27470        -0.006489     -0.007743     -0.000740
     -0.02898      5.50875      3.45977         0.006359      0.007889      0.000881
     -0.02144      5.50607     10.33135        -0.000596      0.001408     -0.001464
     -0.05417      5.50409     17.26190         0.003124      0.006925     -0.002331
      3.66206      0.24617      1.71209        -0.004545     -0.003673      0.012663
      3.66727      0.24424      8.63461        -0.000074      0.001223     -0.002552
      3.69484      0.25606     15.53137        -0.012365      0.004847      0.018487
      1.08267      8.01646      5.20321         0.012444     -0.005178     -0.018296
      1.11066      8.02839     12.10002        -0.000464     -0.001758      0.002599
      1.11500      8.02603     19.02237         0.005167      0.003731     -0.012763
      7.50346      3.04841      1.72244        -0.006757     -0.003880      0.011516
      7.49626      3.05962      8.63485        -0.000778      0.000315      0.002007
      7.50865      3.04912     15.55064        -0.004381      0.003237     -0.013046
     -2.73117      5.22324      5.18400         0.004921     -0.002984      0.012857
     -2.71840      5.21277     12.09972         0.000877      0.000010     -0.001711
     -2.72625      5.22408     19.01212         0.006690      0.004366     -0.011987
      3.16293      4.97726      1.73678        -0.015018     -0.009295      0.014751
      3.15295      4.96359      8.65052         0.000762      0.000111      0.000599
      3.15527      4.96712     15.55770        -0.003232     -0.002063     -0.002620
      1.62225      3.30514      5.17689         0.002959      0.002054      0.002264
      1.62490      3.30890     12.08408        -0.000917     -0.000172     -0.000556
      1.61440      3.29515     18.99774         0.015020      0.009324     -0.014585
      9.51077      0.03424      3.95817         0.067562     -0.037330     -0.006150
     -4.76080      8.26556     13.44500        -0.000307     -0.000701      0.000600
      9.11776      0.04650     20.00870         0.106779     -0.186663      0.289567
     -4.34234      8.22671      0.72480        -0.109085      0.185024     -0.284486
      9.53871      0.00687      7.28932         0.000173      0.000670     -0.000479
     -4.73332      8.23783     16.77656        -0.067700      0.037593      0.006550
 -----------------------------------------------------------------------------------
    total drift:                               -0.000690      0.000519      0.000817


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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -934.46509174 eV

  energy  without entropy=     -934.46509174  energy(sigma->0) =     -934.46509174
 
 d Force = 0.2422012E-01[ 0.225E-01, 0.260E-01]  d Energy = 0.2424319E-01-0.231E-04
 d Force =-0.6426793E-01[-0.867E-01,-0.419E-01]  d Ewald  =-0.6427355E-01 0.563E-05


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


    POTLOK:  cpu time    0.04: real time    0.04


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


 stress matrix after NEB project (eV)
    -46.16608     -0.07633      1.91778
     -0.07633    -44.30859     -0.90794
      1.91778     -0.90794    -45.65454
  FORCES: max atom, RMS     0.365127    0.089685
  FORCE total and by dimension    1.030405    0.316621
  Stress total and by dimension   78.663272   46.166079
 Conjugate gradient step on ions:
 trial-energy change:   -0.024243  1 .order   -0.024220   -0.025967   -0.022473
  (g-gl).g = 0.267E-01      g.g   = 0.274E-01  gl.gl    = 0.262E+00
 g(Force)  = 0.274E-01   g(Stress)= 0.000E+00 ortho     = 0.665E-03
 gamma     =   0.10215
 trial     =   0.94543
 opt step  =   3.78174  (harmonic =   7.02592) maximal distance =0.03113707
 next E    =  -934.537335   (d E  =  -0.09649)


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


    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   :      61336.99 KBytes
  max/ min on nodes  :       5753.30       4785.46

    ORTHCH:  cpu time    0.24: real time    0.25
     LOOP+:  cpu time   12.90: real time   12.97


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


    POTLOK:  cpu time    0.03: real time    0.03
    SETDIJ:  cpu time    0.01: real time    0.01
     EDDAV:  cpu time    1.76: real time    1.77
       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    1.84: real time    1.85

 eigenvalue-minimisations  :  4212
 total energy-change (2. order) :-0.2093065E-01  (-0.1242725E+01)
 number of electron     864.0000002 magnetization 
 augmentation part      122.8750467 magnetization 

 Broyden mixing:
  rms(total) = 0.99126E-01    rms(broyden)= 0.98905E-01
  rms(prec ) = 0.10203E+00
  weight for this iteration     100.00

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      3158.96111844
  Ewald energy   TEWEN  =    -49542.16474534
  -Hartree energ DENC   =    -17289.08778870
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      3631.59117471
  PAW double counting   =    101752.03677691  -101748.31387238
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -8040.19496957
  atomic energy  EATOM  =     67142.68628395
  ---------------------------------------------------
  free energy    TOTEN  =      -934.48602198 eV

  energy without entropy =     -934.48602198  energy(sigma->0) =     -934.48602198


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




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

 eigenvalue-minimisations  :  4180
 total energy-change (2. order) :-0.3390213E-01  (-0.4587747E-01)
 number of electron     864.0000002 magnetization 
 augmentation part      122.8700996 magnetization 

 Broyden mixing:
  rms(total) = 0.41374E-01    rms(broyden)= 0.41307E-01
  rms(prec ) = 0.42533E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.2619
  1.2619

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      3158.96111844
  Ewald energy   TEWEN  =    -49542.16474534
  -Hartree energ DENC   =    -17288.97126830
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      3631.58490822
  PAW double counting   =    101761.21309690  -101757.53531946
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -8040.29399852
  atomic energy  EATOM  =     67142.68628395
  ---------------------------------------------------
  free energy    TOTEN  =      -934.51992411 eV

  energy without entropy =     -934.51992411  energy(sigma->0) =     -934.51992411


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




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


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

 eigenvalue-minimisations  :  5589
 total energy-change (2. order) : 0.2632676E-02  (-0.1294837E-02)
 number of electron     864.0000002 magnetization 
 augmentation part      122.8673070 magnetization 

 Broyden mixing:
  rms(total) = 0.20442E-01    rms(broyden)= 0.20426E-01
  rms(prec ) = 0.21100E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.6928
  1.0872  2.2984

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      3158.96111844
  Ewald energy   TEWEN  =    -49542.16474534
  -Hartree energ DENC   =    -17289.05542138
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      3631.59071906
  PAW double counting   =    101760.06026217  -101756.39227639
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -8040.20323195
  atomic energy  EATOM  =     67142.68628395
  ---------------------------------------------------
  free energy    TOTEN  =      -934.51729144 eV

  energy without entropy =     -934.51729144  energy(sigma->0) =     -934.51729144


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




----------------------------------------- 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    0.90: real time    0.91
    ORTHCH:  cpu time    0.12: real time    0.12
       DOS:  cpu time    0.00: real time    0.00
    CHARGE:  cpu time    0.05: real time    0.04
    MIXING:  cpu time    0.00: real time    0.00
    --------------------------------------------
      LOOP:  cpu time    1.45: real time    1.46

 eigenvalue-minimisations  :  5133
 total energy-change (2. order) : 0.2837452E-03  (-0.2483045E-03)
 number of electron     864.0000002 magnetization 
 augmentation part      122.8635589 magnetization 

 Broyden mixing:
  rms(total) = 0.35215E-02    rms(broyden)= 0.35142E-02
  rms(prec ) = 0.37055E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.5191
  2.4634  1.0470  1.0470

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      3158.96111844
  Ewald energy   TEWEN  =    -49542.16474534
  -Hartree energ DENC   =    -17289.09717507
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      3631.59289873
  PAW double counting   =    101758.05336827  -101754.37900394
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -8040.16975273
  atomic energy  EATOM  =     67142.68628395
  ---------------------------------------------------
  free energy    TOTEN  =      -934.51700769 eV

  energy without entropy =     -934.51700769  energy(sigma->0) =     -934.51700769


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




----------------------------------------- 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    1.28: real time    1.28
    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    1.82: real time    1.83

 eigenvalue-minimisations  :  7322
 total energy-change (2. order) :-0.4207832E-05  (-0.3999689E-04)
 number of electron     864.0000002 magnetization 
 augmentation part      122.8620555 magnetization 

 Broyden mixing:
  rms(total) = 0.18619E-02    rms(broyden)= 0.18607E-02
  rms(prec ) = 0.19727E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.5475
  2.5497  0.9549  1.1408  1.5447

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      3158.96111844
  Ewald energy   TEWEN  =    -49542.16474534
  -Hartree energ DENC   =    -17289.12748048
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      3631.59443302
  PAW double counting   =    101757.79618731  -101754.10449895
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -8040.15830983
  atomic energy  EATOM  =     67142.68628395
  ---------------------------------------------------
  free energy    TOTEN  =      -934.51701190 eV

  energy without entropy =     -934.51701190  energy(sigma->0) =     -934.51701190


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




----------------------------------------- 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    1.28: real time    1.28
    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    1.82: real time    1.83

 eigenvalue-minimisations  :  7167
 total energy-change (2. order) :-0.1129496E-04  (-0.1339238E-04)
 number of electron     864.0000002 magnetization 
 augmentation part      122.8613769 magnetization 

 Broyden mixing:
  rms(total) = 0.79541E-03    rms(broyden)= 0.79494E-03
  rms(prec ) = 0.84493E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.5239
  2.5721  0.9899  1.1491  1.4540  1.4540

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      3158.96111844
  Ewald energy   TEWEN  =    -49542.16474534
  -Hartree energ DENC   =    -17289.17397259
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      3631.59696820
  PAW double counting   =    101757.69268531  -101753.97715424
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -8040.13820693
  atomic energy  EATOM  =     67142.68628395
  ---------------------------------------------------
  free energy    TOTEN  =      -934.51702320 eV

  energy without entropy =     -934.51702320  energy(sigma->0) =     -934.51702320


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




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


    POTLOK:  cpu time    0.03: real time    0.03
    SETDIJ:  cpu time    0.01: real time    0.01
    EDDIAG:  cpu time    0.34: real time    0.34
WARNING in EDDRMM: call to ZHEGV failed, returncode =   6  3 23
  RMM-DIIS:  cpu time    1.20: real time    1.20
    ORTHCH:  cpu time    0.12: real time    0.12
       DOS:  cpu time    0.00: real time    0.00
    CHARGE:  cpu time    0.04: real time    0.04
    MIXING:  cpu time    0.00: real time    0.00
    --------------------------------------------
      LOOP:  cpu time    1.74: real time    1.75

 eigenvalue-minimisations  :  6559
 total energy-change (2. order) :-0.5422946E-05  (-0.5179643E-05)
 number of electron     864.0000002 magnetization 
 augmentation part      122.8611464 magnetization 

 Broyden mixing:
  rms(total) = 0.43559E-03    rms(broyden)= 0.43542E-03
  rms(prec ) = 0.46337E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.5399
  2.8501  2.2257  1.1403  1.1403  0.9414  0.9414

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      3158.96111844
  Ewald energy   TEWEN  =    -49542.16474534
  -Hartree energ DENC   =    -17289.19023476
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      3631.59780985
  PAW double counting   =    101757.66737224  -101753.94260623
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -8040.13202677
  atomic energy  EATOM  =     67142.68628395
  ---------------------------------------------------
  free energy    TOTEN  =      -934.51702862 eV

  energy without entropy =     -934.51702862  energy(sigma->0) =     -934.51702862


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




----------------------------------------- Iteration    5(   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    0.97: 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    1.52

 eigenvalue-minimisations  :  4973
 total energy-change (2. order) :-0.2541899E-05  (-0.1727694E-05)
 number of electron     864.0000002 magnetization 
 augmentation part      122.8609911 magnetization 

 Broyden mixing:
  rms(total) = 0.14194E-03    rms(broyden)= 0.14186E-03
  rms(prec ) = 0.15572E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.5611
  2.9018  2.2177  1.4942  1.2067  1.2067  0.9504  0.9504

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      3158.96111844
  Ewald energy   TEWEN  =    -49542.16474534
  -Hartree energ DENC   =    -17289.20751419
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      3631.59873212
  PAW double counting   =    101757.64164260  -101753.90770546
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -8040.12484328
  atomic energy  EATOM  =     67142.68628395
  ---------------------------------------------------
  free energy    TOTEN  =      -934.51703116 eV

  energy without entropy =     -934.51703116  energy(sigma->0) =     -934.51703116


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




----------------------------------------- Iteration    5(   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    0.87: real time    0.87
    ORTHCH:  cpu time    0.12: real time    0.12
       DOS:  cpu time    0.00: real time    0.00
    --------------------------------------------
      LOOP:  cpu time    1.36: real time    1.37

 eigenvalue-minimisations  :  4252
 total energy-change (2. order) :-0.8003844E-06  (-0.9268048E-06)
 number of electron     864.0000002 magnetization 
 augmentation part      122.8609911 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      3158.96111844
  Ewald energy   TEWEN  =    -49542.16474534
  -Hartree energ DENC   =    -17289.20764469
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      3631.59869685
  PAW double counting   =    101757.63758744  -101753.90221141
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -8040.12611719
  atomic energy  EATOM  =     67142.68628395
  ---------------------------------------------------
  free energy    TOTEN  =      -934.51703196 eV

  energy without entropy =     -934.51703196  energy(sigma->0) =     -934.51703196


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




 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 -71.5404       2 -71.4568       3 -71.4959       4 -71.4962       5 -71.4568
       6 -71.5406       7 -71.4826       8 -71.4736       9 -71.4864      10 -71.4862
      11 -71.4739      12 -71.4824      13 -71.5137      14 -71.4571      15 -71.4914
      16 -71.4914      17 -71.4572      18 -71.5138      19 -71.4693      20 -71.4781
      21 -71.4622      22 -71.4623      23 -71.4781      24 -71.4690      25 -71.4937
      26 -71.4932      27 -71.5354      28 -71.5355      29 -71.4929      30 -71.4941
      31 -71.5033      32 -71.4906      33 -71.5322      34 -71.5323      35 -71.4905
      36 -71.5032      37 -71.7433      38 -71.7355      39 -71.7208      40 -71.7205
      41 -71.7358      42 -71.7435      43 -71.7511      44 -71.7288      45 -71.6927
      46 -71.6927      47 -71.7291      48 -71.7513      49 -71.7081      50 -71.7253
      51 -71.6950      52 -71.6950      53 -71.7253      54 -71.7081      55 -71.7156
      56 -71.6893      57 -71.6808      58 -71.6808      59 -71.6896      60 -71.7152
      61 -71.7366      62 -71.6998      63 -71.7091      64 -71.7091      65 -71.7002
      66 -71.7369      67 -71.7485      68 -71.6905      69 -71.6958      70 -71.6960
      71 -71.6904      72 -71.7488      73 -71.3002      74 -71.0885      75 -71.1474
      76 -71.1474      77 -71.0887      78 -71.3010      79 -44.6323      80 -44.5856
      81 -44.6237      82 -44.6239      83 -44.5855      84 -44.6328      85 -44.6899
      86 -44.5878      87 -44.6152      88 -44.6153      89 -44.5877      90 -44.6906
      91 -44.6765      92 -44.6023      93 -44.6146      94 -44.6150      95 -44.6023
      96 -44.6763      97 -44.7928      98 -44.9507      99 -44.8876     100 -44.9503
     101 -44.7927     102 -44.8882     103 -44.8336     104 -44.8646     105 -44.9046
     106 -44.9050     107 -44.8653     108 -44.8333     109 -86.5505     110 -86.5358
     111 -86.5290     112 -86.5291     113 -86.5360     114 -86.5503     115 -86.5772
     116 -86.5456     117 -86.5491     118 -86.5488     119 -86.5460     120 -86.5773
     121 -86.5798     122 -86.5386     123 -86.5404     124 -86.5406     125 -86.5388
     126 -86.5798     127 -35.8116     128 -35.7682     129 -36.2539     130 -36.2454
     131 -35.7677     132 -35.8116
 
 
 
 E-fermi :   2.0616     XC(G=0): -10.0061     alpha+bet :-11.5698


 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -36.0575      2.00000
      2     -36.0572      2.00000
      3     -36.0204      2.00000
      4     -36.0202      2.00000
      5     -36.0017      2.00000
      6     -36.0013      2.00000
      7     -35.9865      2.00000
      8     -35.9858      2.00000
      9     -35.9522      2.00000
     10     -35.9519      2.00000
     11     -35.9151      2.00000
     12     -35.9150      2.00000
     13     -35.8109      2.00000
     14     -35.8102      2.00000
     15     -35.8046      2.00000
     16     -35.8043      2.00000
     17     -35.7609      2.00000
     18     -35.7604      2.00000
     19     -35.7470      2.00000
     20     -35.7469      2.00000
     21     -35.7404      2.00000
     22     -35.7400      2.00000
     23     -35.7374      2.00000
     24     -35.7373      2.00000
     25     -35.7251      2.00000
     26     -35.7246      2.00000
     27     -35.7120      2.00000
     28     -35.7114      2.00000
     29     -35.7093      2.00000
     30     -35.7082      2.00000
     31     -18.3218      2.00000
     32     -18.2993      2.00000
     33     -18.2941      2.00000
     34     -18.2849      2.00000
     35     -18.2702      2.00000
     36     -18.2557      2.00000
     37     -18.2555      2.00000
     38     -18.2488      2.00000
     39     -18.2486      2.00000
     40     -18.2244      2.00000
     41     -18.2231      2.00000
     42     -18.1686      2.00000
     43     -18.1667      2.00000
     44     -18.1605      2.00000
     45     -18.1542      2.00000
     46     -18.1509      2.00000
     47     -18.0744      2.00000
     48     -18.0635      2.00000
     49     -17.5651      2.00000
     50     -17.4534      2.00000
     51     -17.4442      2.00000
     52     -17.3038      2.00000
     53     -17.2964      2.00000
     54     -17.2729      2.00000
     55     -17.2503      2.00000
     56     -17.2421      2.00000
     57     -17.2357      2.00000
     58     -17.2339      2.00000
     59     -17.2300      2.00000
     60     -17.2296      2.00000
     61     -17.2173      2.00000
     62     -17.1927      2.00000
     63     -17.1858      2.00000
     64     -17.1783      2.00000
     65     -17.1778      2.00000
     66     -17.1732      2.00000
     67     -17.1626      2.00000
     68     -17.1475      2.00000
     69     -17.1314      2.00000
     70     -17.1140      2.00000
     71     -17.1091      2.00000
     72     -17.1006      2.00000
     73     -17.0935      2.00000
     74     -17.0869      2.00000
     75     -17.0860      2.00000
     76     -17.0802      2.00000
     77     -17.0763      2.00000
     78     -17.0740      2.00000
     79     -17.0714      2.00000
     80     -17.0548      2.00000
     81     -17.0541      2.00000
     82     -17.0483      2.00000
     83     -17.0450      2.00000
     84     -17.0396      2.00000
     85     -17.0394      2.00000
     86     -17.0293      2.00000
     87     -17.0282      2.00000
     88     -17.0055      2.00000
     89     -16.9932      2.00000
     90     -16.9647      2.00000
     91     -16.9633      2.00000
     92     -16.9532      2.00000
     93     -16.9401      2.00000
     94     -16.9362      2.00000
     95     -16.9286      2.00000
     96     -16.9212      2.00000
     97     -16.9156      2.00000
     98     -16.8982      2.00000
     99     -16.8940      2.00000
    100     -16.8865      2.00000
    101     -16.8845      2.00000
    102     -16.8830      2.00000
    103     -16.8816      2.00000
    104     -16.8764      2.00000
    105     -16.8743      2.00000
    106     -16.8670      2.00000
    107     -16.8655      2.00000
    108     -16.8633      2.00000
    109     -16.8587      2.00000
    110     -16.8538      2.00000
    111     -16.8486      2.00000
    112     -16.8463      2.00000
    113     -16.8422      2.00000
    114     -16.8415      2.00000
    115     -16.8375      2.00000
    116     -16.8076      2.00000
    117     -16.8020      2.00000
    118     -16.7891      2.00000
    119     -16.7846      2.00000
    120     -16.7741      2.00000
    121     -16.7722      2.00000
    122     -16.7370      2.00000
    123     -16.7357      2.00000
    124     -16.7009      2.00000
    125     -16.6982      2.00000
    126     -16.6938      2.00000
    127     -16.6887      2.00000
    128     -16.6833      2.00000
    129     -16.6804      2.00000
    130     -16.6784      2.00000
    131     -16.6444      2.00000
    132     -16.6440      2.00000
    133     -16.6410      2.00000
    134     -16.6368      2.00000
    135     -16.6139      2.00000
    136     -16.6118      2.00000
    137     -16.5967      2.00000
    138     -16.5909      2.00000
    139     -15.5867      2.00000
    140     -15.4466      2.00000
    141     -15.4438      2.00000
    142     -15.4340      2.00000
    143     -15.4236      2.00000
    144     -15.3911      2.00000
    145     -15.3804      2.00000
    146     -15.3797      2.00000
    147     -15.3734      2.00000
    148     -15.3567      2.00000
    149     -15.3549      2.00000
    150     -15.3472      2.00000
    151     -15.3244      2.00000
    152     -15.3177      2.00000
    153     -15.3115      2.00000
    154     -15.3081      2.00000
    155     -15.2526      2.00000
    156     -15.2437      2.00000
    157     -15.2406      2.00000
    158     -15.2379      2.00000
    159     -15.2316      2.00000
    160     -15.2237      2.00000
    161     -15.2184      2.00000
    162     -15.2044      2.00000
    163     -15.2026      2.00000
    164     -15.1949      2.00000
    165     -15.1920      2.00000
    166     -15.1884      2.00000
    167     -15.1840      2.00000
    168     -15.1817      2.00000
    169     -15.1723      2.00000
    170     -15.1687      2.00000
    171     -15.1668      2.00000
    172     -15.1623      2.00000
    173     -15.1465      2.00000
    174     -15.1403      2.00000
    175     -15.1104      2.00000
    176     -15.1003      2.00000
    177     -15.0928      2.00000
    178     -15.0888      2.00000
    179     -15.0860      2.00000
    180     -15.0828      2.00000
    181     -15.0773      2.00000
    182     -15.0586      2.00000
    183     -15.0513      2.00000
    184     -15.0430      2.00000
    185     -15.0379      2.00000
    186     -15.0368      2.00000
    187     -15.0340      2.00000
    188     -15.0191      2.00000
    189     -15.0077      2.00000
    190     -14.9683      2.00000
    191     -14.9537      2.00000
    192     -14.9453      2.00000
    193     -14.9309      2.00000
    194     -14.7943      2.00000
    195     -14.7461      2.00000
    196     -14.7194      2.00000
    197     -14.6556      2.00000
    198     -14.6419      2.00000
    199      -5.3274      2.00000
    200      -5.1834      2.00000
    201      -5.1755      2.00000
    202      -5.0040      2.00000
    203      -4.9936      2.00000
    204      -4.9363      2.00000
    205      -4.9264      2.00000
    206      -4.9152      2.00000
    207      -4.9067      2.00000
    208      -4.9034      2.00000
    209      -4.8920      2.00000
    210      -4.8570      2.00000
    211      -4.8437      2.00000
    212      -4.8262      2.00000
    213      -4.8227      2.00000
    214      -4.8213      2.00000
    215      -4.8145      2.00000
    216      -4.8126      2.00000
    217      -3.2851      2.00000
    218      -3.1327      2.00000
    219      -3.0811      2.00000
    220      -3.0751      2.00000
    221      -3.0308      2.00000
    222      -3.0248      2.00000
    223      -3.0199      2.00000
    224      -3.0174      2.00000
    225      -3.0003      2.00000
    226      -2.9934      2.00000
    227      -2.9931      2.00000
    228      -2.9811      2.00000
    229      -2.9798      2.00000
    230      -2.9690      2.00000
    231      -2.9620      2.00000
    232      -2.9320      2.00000
    233      -2.9296      2.00000
    234      -2.9270      2.00000
    235      -2.8685      2.00000
    236      -2.8440      2.00000
    237      -2.8151      2.00000
    238      -2.7822      2.00000
    239      -2.7691      2.00000
    240      -2.7508      2.00000
    241      -2.7502      2.00000
    242      -2.7178      2.00000
    243      -2.6954      2.00000
    244      -2.6556      2.00000
    245      -2.6476      2.00000
    246      -2.6433      2.00000
    247      -2.6433      2.00000
    248      -2.6334      2.00000
    249      -2.6104      2.00000
    250      -2.6038      2.00000
    251      -2.5745      2.00000
    252      -2.5605      2.00000
    253      -2.5511      2.00000
    254      -2.5489      2.00000
    255      -2.5470      2.00000
    256      -2.5446      2.00000
    257      -2.4815      2.00000
    258      -2.4800      2.00000
    259      -2.4728      2.00000
    260      -2.4617      2.00000
    261      -2.4606      2.00000
    262      -2.4559      2.00000
    263      -2.4377      2.00000
    264      -2.4341      2.00000
    265      -2.4180      2.00000
    266      -2.4174      2.00000
    267      -2.4158      2.00000
    268      -2.4158      2.00000
    269      -2.4101      2.00000
    270      -2.3517      2.00000
    271      -2.3381      2.00000
    272      -2.3234      2.00000
    273      -2.3224      2.00000
    274      -2.1586      2.00000
    275      -1.8770      2.00000
    276      -1.7706      2.00000
    277      -1.1094      2.00000
    278      -1.0923      2.00000
    279      -1.0842      2.00000
    280      -1.0638      2.00000
    281      -1.0436      2.00000
    282      -1.0096      2.00000
    283      -0.8791      2.00000
    284      -0.8743      2.00000
    285      -0.8676      2.00000
    286      -0.8643      2.00000
    287      -0.7935      2.00000
    288      -0.7862      2.00000
    289      -0.7432      2.00000
    290      -0.7398      2.00000
    291      -0.7171      2.00000
    292      -0.6895      2.00000
    293      -0.6870      2.00000
    294      -0.6832      2.00000
    295      -0.6751      2.00000
    296      -0.6635      2.00000
    297      -0.6624      2.00000
    298      -0.6133      2.00000
    299      -0.5299      2.00000
    300      -0.5188      2.00000
    301      -0.5147      2.00000
    302      -0.5105      2.00000
    303      -0.5085      2.00000
    304      -0.4924      2.00000
    305      -0.4892      2.00000
    306      -0.4661      2.00000
    307      -0.4645      2.00000
    308      -0.4633      2.00000
    309      -0.4589      2.00000
    310      -0.4507      2.00000
    311      -0.4382      2.00000
    312      -0.4035      2.00000
    313      -0.3993      2.00000
    314      -0.3865      2.00000
    315      -0.3668      2.00000
    316      -0.3650      2.00000
    317      -0.3541      2.00000
    318      -0.3482      2.00000
    319      -0.3415      2.00000
    320      -0.3309      2.00000
    321      -0.3180      2.00000
    322      -0.3105      2.00000
    323      -0.3033      2.00000
    324      -0.2729      2.00000
    325      -0.2682      2.00000
    326      -0.2676      2.00000
    327      -0.2569      2.00000
    328      -0.2454      2.00000
    329      -0.0652      2.00000
    330      -0.0544      2.00000
    331       0.0125      2.00000
    332       0.0133      2.00000
    333       0.0389      2.00000
    334       0.0410      2.00000
    335       0.0451      2.00000
    336       0.0499      2.00000
    337       0.0583      2.00000
    338       0.0932      2.00000
    339       0.1024      2.00000
    340       0.1162      2.00000
    341       0.1190      2.00000
    342       0.1259      2.00000
    343       0.1439      2.00000
    344       0.1776      2.00000
    345       0.1827      2.00000
    346       0.1885      2.00000
    347       0.1940      2.00000
    348       0.1967      2.00000
    349       0.2007      2.00000
    350       0.2043      2.00000
    351       0.2301      2.00000
    352       0.2417      2.00000
    353       0.2591      2.00000
    354       0.2663      2.00000
    355       0.2699      2.00000
    356       0.2777      2.00000
    357       0.2858      2.00000
    358       0.3062      2.00000
    359       0.3769      2.00000
    360       0.3848      2.00000
    361       0.4019      2.00000
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    364       0.4600      2.00000
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    366       0.6840      2.00000
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    370       0.9405      2.00000
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    372       0.9644      2.00000
    373       0.9772      2.00000
    374       0.9773      2.00000
    375       0.9879      2.00000
    376       0.9996      2.00000
    377       1.0209      2.00000
    378       1.0355      2.00000
    379       1.0670      2.00000
    380       1.1213      2.00000
    381       1.1360      2.00000
    382       1.1844      2.00000
    383       1.1920      2.00000
    384       1.2030      2.00000
    385       1.2409      2.00000
    386       1.2458      2.00000
    387       1.2492      2.00000
    388       1.2527      2.00000
    389       1.2554      2.00000
    390       1.2656      2.00000
    391       1.2657      2.00000
    392       1.2725      2.00000
    393       1.2968      2.00000
    394       1.3006      2.00000
    395       1.3132      2.00000
    396       1.3157      2.00000
    397       1.3200      2.00000
    398       1.3327      2.00000
    399       1.3563      2.00000
    400       1.3776      2.00000
    401       1.3863      2.00000
    402       1.3908      2.00000
    403       1.3970      2.00000
    404       1.4206      2.00000
    405       1.4332      2.00000
    406       1.4509      2.00000
    407       1.4531      2.00000
    408       1.4946      2.00000
    409       1.4985      2.00000
    410       1.5234      2.00000
    411       1.5300      2.00000
    412       1.5529      2.00000
    413       1.5645      2.00000
    414       1.5794      2.00000
    415       1.6089      2.00000
    416       1.6231      2.00000
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    419       1.6624      2.00000
    420       1.6714      2.00000
    421       1.6870      2.00000
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    424       1.7172      2.00000
    425       1.7247      2.00000
    426       1.7396      2.00000
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    508       9.6090      0.00000
    509       9.6348      0.00000
    510       9.6678      0.00000
    511       9.6708      0.00000
    512       9.6883      0.00000
    513       9.7080      0.00000
    514       9.7189      0.00000
    515       9.7476      0.00000
    516       9.7560      0.00000
    517       9.7691      0.00000
    518       9.8004      0.00000
    519       9.8226      0.00000
    520       9.8600      0.00000
    521       9.8828      0.00000
    522       9.9049      0.00000

 k-point     3 :       0.0000    0.5000    0.0000
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      2     -36.0572      2.00000
      3     -36.0204      2.00000
      4     -36.0202      2.00000
      5     -36.0017      2.00000
      6     -36.0013      2.00000
      7     -35.9864      2.00000
      8     -35.9858      2.00000
      9     -35.9522      2.00000
     10     -35.9519      2.00000
     11     -35.9151      2.00000
     12     -35.9150      2.00000
     13     -35.8109      2.00000
     14     -35.8102      2.00000
     15     -35.8046      2.00000
     16     -35.8043      2.00000
     17     -35.7609      2.00000
     18     -35.7604      2.00000
     19     -35.7470      2.00000
     20     -35.7469      2.00000
     21     -35.7404      2.00000
     22     -35.7400      2.00000
     23     -35.7374      2.00000
     24     -35.7373      2.00000
     25     -35.7251      2.00000
     26     -35.7246      2.00000
     27     -35.7120      2.00000
     28     -35.7115      2.00000
     29     -35.7093      2.00000
     30     -35.7082      2.00000
     31     -18.3208      2.00000
     32     -18.3167      2.00000
     33     -18.2945      2.00000
     34     -18.2935      2.00000
     35     -18.2802      2.00000
     36     -18.2772      2.00000
     37     -18.2473      2.00000
     38     -18.2449      2.00000
     39     -18.2353      2.00000
     40     -18.2178      2.00000
     41     -18.2113      2.00000
     42     -18.2049      2.00000
     43     -18.1625      2.00000
     44     -18.1623      2.00000
     45     -18.1339      2.00000
     46     -18.1311      2.00000
     47     -18.1183      2.00000
     48     -18.0351      2.00000
     49     -17.4144      2.00000
     50     -17.3984      2.00000
     51     -17.3745      2.00000
     52     -17.3657      2.00000
     53     -17.3477      2.00000
     54     -17.3474      2.00000
     55     -17.2695      2.00000
     56     -17.2541      2.00000
     57     -17.2439      2.00000
     58     -17.2402      2.00000
     59     -17.2239      2.00000
     60     -17.2190      2.00000
     61     -17.2087      2.00000
     62     -17.2027      2.00000
     63     -17.1948      2.00000
     64     -17.1902      2.00000
     65     -17.1779      2.00000
     66     -17.1594      2.00000
     67     -17.1519      2.00000
     68     -17.1509      2.00000
     69     -17.1402      2.00000
     70     -17.1270      2.00000
     71     -17.1260      2.00000
     72     -17.1208      2.00000
     73     -17.1128      2.00000
     74     -17.1120      2.00000
     75     -17.1044      2.00000
     76     -17.0899      2.00000
     77     -17.0754      2.00000
     78     -17.0642      2.00000
     79     -17.0596      2.00000
     80     -17.0537      2.00000
     81     -17.0499      2.00000
     82     -17.0404      2.00000
     83     -17.0367      2.00000
     84     -17.0361      2.00000
     85     -17.0191      2.00000
     86     -17.0174      2.00000
     87     -17.0068      2.00000
     88     -16.9911      2.00000
     89     -16.9889      2.00000
     90     -16.9774      2.00000
     91     -16.9531      2.00000
     92     -16.9484      2.00000
     93     -16.9366      2.00000
     94     -16.9350      2.00000
     95     -16.9192      2.00000
     96     -16.9159      2.00000
     97     -16.9098      2.00000
     98     -16.9041      2.00000
     99     -16.9006      2.00000
    100     -16.8998      2.00000
    101     -16.8932      2.00000
    102     -16.8929      2.00000
    103     -16.8860      2.00000
    104     -16.8812      2.00000
    105     -16.8756      2.00000
    106     -16.8729      2.00000
    107     -16.8707      2.00000
    108     -16.8650      2.00000
    109     -16.8518      2.00000
    110     -16.8517      2.00000
    111     -16.8486      2.00000
    112     -16.8432      2.00000
    113     -16.8421      2.00000
    114     -16.8289      2.00000
    115     -16.8198      2.00000
    116     -16.8071      2.00000
    117     -16.8023      2.00000
    118     -16.7881      2.00000
    119     -16.7815      2.00000
    120     -16.7798      2.00000
    121     -16.7732      2.00000
    122     -16.7653      2.00000
    123     -16.7281      2.00000
    124     -16.7245      2.00000
    125     -16.7120      2.00000
    126     -16.7065      2.00000
    127     -16.6882      2.00000
    128     -16.6758      2.00000
    129     -16.6720      2.00000
    130     -16.6608      2.00000
    131     -16.6444      2.00000
    132     -16.6443      2.00000
    133     -16.6302      2.00000
    134     -16.6241      2.00000
    135     -16.6146      2.00000
    136     -16.6131      2.00000
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    138     -16.5972      2.00000
    139     -15.5236      2.00000
    140     -15.4891      2.00000
    141     -15.4381      2.00000
    142     -15.4281      2.00000
    143     -15.4240      2.00000
    144     -15.4173      2.00000
    145     -15.3936      2.00000
    146     -15.3823      2.00000
    147     -15.3620      2.00000
    148     -15.3566      2.00000
    149     -15.3448      2.00000
    150     -15.3376      2.00000
    151     -15.3337      2.00000
    152     -15.3200      2.00000
    153     -15.3172      2.00000
    154     -15.3115      2.00000
    155     -15.3070      2.00000
    156     -15.3024      2.00000
    157     -15.2747      2.00000
    158     -15.2620      2.00000
    159     -15.2435      2.00000
    160     -15.2399      2.00000
    161     -15.2206      2.00000
    162     -15.2181      2.00000
    163     -15.2131      2.00000
    164     -15.2113      2.00000
    165     -15.1966      2.00000
    166     -15.1957      2.00000
    167     -15.1758      2.00000
    168     -15.1728      2.00000
    169     -15.1610      2.00000
    170     -15.1572      2.00000
    171     -15.1350      2.00000
    172     -15.1290      2.00000
    173     -15.1188      2.00000
    174     -15.1089      2.00000
    175     -15.1058      2.00000
    176     -15.0945      2.00000
    177     -15.0838      2.00000
    178     -15.0825      2.00000
    179     -15.0749      2.00000
    180     -15.0667      2.00000
    181     -15.0642      2.00000
    182     -15.0639      2.00000
    183     -15.0518      2.00000
    184     -15.0484      2.00000
    185     -15.0432      2.00000
    186     -15.0403      2.00000
    187     -15.0360      2.00000
    188     -15.0041      2.00000
    189     -14.9951      2.00000
    190     -14.9754      2.00000
    191     -14.9706      2.00000
    192     -14.9481      2.00000
    193     -14.9041      2.00000
    194     -14.7797      2.00000
    195     -14.7304      2.00000
    196     -14.7158      2.00000
    197     -14.6550      2.00000
    198     -14.6456      2.00000
    199      -5.1987      2.00000
    200      -5.1210      2.00000
    201      -5.0903      2.00000
    202      -5.0805      2.00000
    203      -4.9997      2.00000
    204      -4.9968      2.00000
    205      -4.9900      2.00000
    206      -4.9369      2.00000
    207      -4.9265      2.00000
    208      -4.9174      2.00000
    209      -4.9138      2.00000
    210      -4.9089      2.00000
    211      -4.8533      2.00000
    212      -4.8344      2.00000
    213      -4.8270      2.00000
    214      -4.7973      2.00000
    215      -4.7833      2.00000
    216      -4.7410      2.00000
    217      -3.3035      2.00000
    218      -3.2709      2.00000
    219      -3.2478      2.00000
    220      -3.2154      2.00000
    221      -3.2109      2.00000
    222      -3.1916      2.00000
    223      -3.1899      2.00000
    224      -3.0212      2.00000
    225      -2.9946      2.00000
    226      -2.9863      2.00000
    227      -2.9711      2.00000
    228      -2.9563      2.00000
    229      -2.9526      2.00000
    230      -2.9250      2.00000
    231      -2.8882      2.00000
    232      -2.8820      2.00000
    233      -2.8684      2.00000
    234      -2.8625      2.00000
    235      -2.8528      2.00000
    236      -2.8459      2.00000
    237      -2.8287      2.00000
    238      -2.8269      2.00000
    239      -2.8213      2.00000
    240      -2.8026      2.00000
    241      -2.7944      2.00000
    242      -2.7845      2.00000
    243      -2.7383      2.00000
    244      -2.6821      2.00000
    245      -2.6612      2.00000
    246      -2.6435      2.00000
    247      -2.6306      2.00000
    248      -2.6244      2.00000
    249      -2.6138      2.00000
    250      -2.6133      2.00000
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    252      -2.5804      2.00000
    253      -2.5666      2.00000
    254      -2.5332      2.00000
    255      -2.4948      2.00000
    256      -2.4746      2.00000
    257      -2.4659      2.00000
    258      -2.4491      2.00000
    259      -2.4443      2.00000
    260      -2.4336      2.00000
    261      -2.4306      2.00000
    262      -2.4254      2.00000
    263      -2.4148      2.00000
    264      -2.3761      2.00000
    265      -2.3688      2.00000
    266      -2.3547      2.00000
    267      -2.3429      2.00000
    268      -2.3357      2.00000
    269      -2.3264      2.00000
    270      -2.3244      2.00000
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    274      -2.1416      2.00000
    275      -1.8796      2.00000
    276      -1.7558      2.00000
    277      -1.0663      2.00000
    278      -1.0100      2.00000
    279      -1.0029      2.00000
    280      -0.9815      2.00000
    281      -0.9764      2.00000
    282      -0.9748      2.00000
    283      -0.9474      2.00000
    284      -0.8472      2.00000
    285      -0.8356      2.00000
    286      -0.8075      2.00000
    287      -0.7943      2.00000
    288      -0.7914      2.00000
    289      -0.7810      2.00000
    290      -0.7781      2.00000
    291      -0.7616      2.00000
    292      -0.6772      2.00000
    293      -0.6762      2.00000
    294      -0.6247      2.00000
    295      -0.6132      2.00000
    296      -0.5918      2.00000
    297      -0.5763      2.00000
    298      -0.5747      2.00000
    299      -0.5662      2.00000
    300      -0.5543      2.00000
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    314      -0.3996      2.00000
    315      -0.3935      2.00000
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    317      -0.3480      2.00000
    318      -0.3347      2.00000
    319      -0.3167      2.00000
    320      -0.3146      2.00000
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    333      -0.0493      2.00000
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    335      -0.0361      2.00000
    336      -0.0322      2.00000
    337       0.0378      2.00000
    338       0.0411      2.00000
    339       0.0629      2.00000
    340       0.0934      2.00000
    341       0.1095      2.00000
    342       0.1108      2.00000
    343       0.1522      2.00000
    344       0.1550      2.00000
    345       0.1590      2.00000
    346       0.1643      2.00000
    347       0.1805      2.00000
    348       0.1851      2.00000
    349       0.2049      2.00000
    350       0.2161      2.00000
    351       0.2337      2.00000
    352       0.2403      2.00000
    353       0.2671      2.00000
    354       0.3069      2.00000
    355       0.3158      2.00000
    356       0.3390      2.00000
    357       0.3402      2.00000
    358       0.4177      2.00000
    359       0.4267      2.00000
    360       0.4622      2.00000
    361       0.4845      2.00000
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    363       0.5096      2.00000
    364       0.5109      2.00000
    365       0.5121      2.00000
    366       0.5590      2.00000
    367       0.8616      2.00000
    368       0.8850      2.00000
    369       0.9048      2.00000
    370       0.9220      2.00000
    371       0.9419      2.00000
    372       0.9540      2.00000
    373       1.0181      2.00000
    374       1.0254      2.00000
    375       1.0683      2.00000
    376       1.0731      2.00000
    377       1.0907      2.00000
    378       1.1068      2.00000
    379       1.1413      2.00000
    380       1.1529      2.00000
    381       1.1583      2.00000
    382       1.1704      2.00000
    383       1.1740      2.00000
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    396       1.3181      2.00000
    397       1.3350      2.00000
    398       1.3430      2.00000
    399       1.3450      2.00000
    400       1.3663      2.00000
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    433       7.6336      0.00000
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    450       8.7489      0.00000
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    454       8.8477      0.00000
    455       8.8536      0.00000
    456       8.8588      0.00000
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    458       8.8954      0.00000
    459       8.9099      0.00000
    460       8.9385      0.00000
    461       8.9730      0.00000
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    471       9.1492      0.00000
    472       9.1657      0.00000
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    474       9.1850      0.00000
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    496       9.4466      0.00000
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    500       9.4859      0.00000
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    502       9.4993      0.00000
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    521       9.8685      0.00000
    522       9.8860      0.00000

 k-point     4 :       0.5000    0.5000    0.0000
  band No.  band energies     occupation 
      1     -36.0575      2.00000
      2     -36.0572      2.00000
      3     -36.0204      2.00000
      4     -36.0202      2.00000
      5     -36.0017      2.00000
      6     -36.0013      2.00000
      7     -35.9864      2.00000
      8     -35.9858      2.00000
      9     -35.9522      2.00000
     10     -35.9519      2.00000
     11     -35.9151      2.00000
     12     -35.9150      2.00000
     13     -35.8109      2.00000
     14     -35.8102      2.00000
     15     -35.8046      2.00000
     16     -35.8043      2.00000
     17     -35.7609      2.00000
     18     -35.7604      2.00000
     19     -35.7470      2.00000
     20     -35.7469      2.00000
     21     -35.7404      2.00000
     22     -35.7400      2.00000
     23     -35.7374      2.00000
     24     -35.7373      2.00000
     25     -35.7251      2.00000
     26     -35.7246      2.00000
     27     -35.7120      2.00000
     28     -35.7114      2.00000
     29     -35.7093      2.00000
     30     -35.7082      2.00000
     31     -18.3143      2.00000
     32     -18.3137      2.00000
     33     -18.2964      2.00000
     34     -18.2927      2.00000
     35     -18.2838      2.00000
     36     -18.2823      2.00000
     37     -18.2416      2.00000
     38     -18.2397      2.00000
     39     -18.2313      2.00000
     40     -18.2224      2.00000
     41     -18.2167      2.00000
     42     -18.2098      2.00000
     43     -18.1711      2.00000
     44     -18.1673      2.00000
     45     -18.1285      2.00000
     46     -18.1251      2.00000
     47     -18.1237      2.00000
     48     -18.0278      2.00000
     49     -17.4179      2.00000
     50     -17.3973      2.00000
     51     -17.3719      2.00000
     52     -17.3695      2.00000
     53     -17.3543      2.00000
     54     -17.3442      2.00000
     55     -17.2498      2.00000
     56     -17.2470      2.00000
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    522       9.9386      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
 12.381 -15.081   0.026  -0.067  -0.040  -0.033   0.085   0.050
-15.081  18.389  -0.033   0.085   0.050   0.042  -0.108  -0.063
  0.026  -0.033  -8.577   0.030   0.019  10.322  -0.040  -0.025
 -0.067   0.085   0.030  -8.655  -0.050  -0.040  10.426   0.067
 -0.040   0.050   0.019  -0.050  -8.598  -0.025   0.067  10.351
 -0.033   0.042  10.322  -0.040  -0.025 -12.273   0.054   0.034
  0.085  -0.108  -0.040  10.426   0.067   0.054 -12.413  -0.089
  0.050  -0.063  -0.025   0.067  10.351   0.034  -0.089 -12.312
 total augmentation occupancy for first ion, spin component:           1
  2.918   0.521  -0.098   0.255   0.153  -0.042   0.112   0.067
  0.521   0.138  -0.092   0.238   0.141  -0.023   0.062   0.037
 -0.098  -0.092   2.212  -0.046  -0.040   0.266  -0.042  -0.029
  0.255   0.238  -0.046   2.388   0.106  -0.042   0.384   0.075
  0.153   0.141  -0.040   0.106   2.248  -0.029   0.075   0.296
 -0.042  -0.023   0.266  -0.042  -0.029   0.037  -0.013  -0.008
  0.112   0.062  -0.042   0.384   0.075  -0.013   0.072   0.022
  0.067   0.037  -0.029   0.075   0.296  -0.008   0.022   0.046


------------------------ 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    0.44: real time    0.44
    STRESS:  cpu time    1.34: real time    1.34
    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  3158.96112  3158.96112  3158.96112
  Ewald  -16837.74762-16844.82073-15860.06480   -11.32096    -2.09598   -88.19311
  Hartree  5614.08682  5617.12730  6057.99615    -4.91842    -8.26576   -21.90085
  E(xc)   -4053.16450 -4053.25705 -4048.57578    -0.02438     0.00073    -0.27078
  Local   -2035.75249 -2039.61518 -3381.98599    14.87630    11.86858    91.25693
  n-local -2180.03662 -2181.16737 -2195.63292    -0.06080     0.54826    -0.85971
  augment  1163.79710  1164.41705  1164.26965     0.07389    -0.11767     1.28919
  Kinetic 15123.63754 15134.08580 15059.36734     1.48855    -2.81226    20.70476
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total     -46.21865   -44.26906   -45.66523     0.11417    -0.87409     2.02645
  in kB     -45.19598   -43.28952   -44.65480     0.11165    -0.85475     1.98161
  external pressure =      -44.38 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
 -----------------------------------------------------------------------------------------------
   0.845E+02 -.708E+00 0.999E+02   -.101E+03 0.114E+02 -.127E+03   0.160E+02 -.106E+02 0.274E+02   -.419E-04 0.663E-03 -.840E-03
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   -.749E+01 -.393E+02 0.376E+01   0.867E+01 0.386E+02 -.395E+01   -.121E+01 0.717E+00 0.572E-01   -.546E-04 -.121E-03 0.455E-03
   -.400E+02 -.102E+02 -.703E+00   0.399E+02 0.896E+01 0.473E+00   0.550E-01 0.122E+01 0.285E+00   0.119E-03 -.515E-04 -.451E-03
   -.399E+02 -.125E+02 -.617E+01   0.397E+02 0.111E+02 0.605E+01   0.192E+00 0.136E+01 0.130E+00   -.361E-05 0.450E-04 0.172E-03
   -.396E+02 -.109E+02 0.104E+02   0.396E+02 0.961E+01 -.103E+02   0.344E-02 0.125E+01 -.676E-01   -.584E-05 0.663E-04 0.116E-03
   0.396E+02 0.109E+02 -.104E+02   -.396E+02 -.960E+01 0.103E+02   -.171E-02 -.124E+01 0.721E-01   0.895E-05 -.640E-04 -.112E-03
   0.399E+02 0.125E+02 0.619E+01   -.397E+02 -.111E+02 -.607E+01   -.192E+00 -.136E+01 -.131E+00   0.119E-06 -.441E-04 -.179E-03
   0.400E+02 0.102E+02 0.686E+00   -.399E+02 -.893E+01 -.455E+00   -.521E-01 -.122E+01 -.287E+00   -.123E-03 0.560E-04 0.456E-03
   0.295E+02 -.279E+02 -.589E+01   -.284E+02 0.286E+02 0.567E+01   -.104E+01 -.621E+00 0.312E+00   -.522E-05 0.768E-04 -.477E-03
   0.300E+02 -.285E+02 -.786E+01   -.287E+02 0.290E+02 0.764E+01   -.127E+01 -.525E+00 0.219E+00   0.366E-04 -.269E-04 0.183E-03
   0.323E+02 -.290E+02 0.824E+01   -.312E+02 0.295E+02 -.820E+01   -.103E+01 -.536E+00 -.567E-01   0.609E-04 -.338E-05 0.180E-03
   -.323E+02 0.290E+02 -.822E+01   0.312E+02 -.295E+02 0.818E+01   0.103E+01 0.539E+00 0.558E-01   -.595E-04 0.490E-05 -.178E-03
   -.300E+02 0.285E+02 0.787E+01   0.287E+02 -.290E+02 -.766E+01   0.127E+01 0.525E+00 -.216E+00   -.352E-04 0.239E-04 -.187E-03
   -.295E+02 0.279E+02 0.586E+01   0.284E+02 -.286E+02 -.564E+01   0.104E+01 0.620E+00 -.313E+00   0.548E-05 -.774E-04 0.479E-03
   0.107E+01 -.121E+01 0.725E+02   -.112E+01 0.134E+01 -.805E+02   0.111E+00 -.159E+00 0.788E+01   -.402E-05 0.823E-05 -.915E-04
   -.495E+00 0.315E+00 -.707E+02   0.544E+00 -.350E+00 0.786E+02   -.489E-01 0.344E-01 -.789E+01   -.486E-05 -.191E-05 -.432E-04
   0.248E+02 -.328E+01 -.636E+02   -.281E+02 0.357E+01 0.707E+02   0.340E+01 -.425E+00 -.699E+01   0.114E-03 -.340E-04 0.127E-03
   -.247E+02 0.326E+01 0.636E+02   0.280E+02 -.355E+01 -.707E+02   -.338E+01 0.422E+00 0.698E+01   -.112E-03 0.328E-04 -.127E-03
   0.496E+00 -.312E+00 0.707E+02   -.544E+00 0.346E+00 -.786E+02   0.486E-01 -.341E-01 0.789E+01   0.508E-05 0.184E-05 0.422E-04
   -.107E+01 0.122E+01 -.725E+02   0.111E+01 -.134E+01 0.805E+02   -.110E+00 0.159E+00 -.788E+01   0.421E-05 -.836E-05 0.933E-04
 -----------------------------------------------------------------------------------------------
   0.345E-01 -.196E-01 0.932E-02   0.375E-12 -.155E-12 0.540E-12   -.353E-01 0.201E-01 -.862E-02   -.188E-04 -.131E-04 0.213E-05
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      2.89929      0.72085      0.44445        -0.102224      0.019872     -0.065806
      2.95546      0.75180      7.35047        -0.001095      0.000512      0.001077
      2.87812      0.70150     14.28618         0.004271     -0.000990      0.001805
      1.89895      7.57067      6.44862        -0.003953      0.001081     -0.003181
      1.82275      7.52099     13.38406         0.000296     -0.000712     -0.001451
      1.87808      7.55164     20.28989         0.103347     -0.020212      0.067680
      7.54561      2.08943      0.50322        -0.037114      0.060522     -0.057973
      7.44202      2.16367      7.36849         0.000727      0.002698     -0.000185
      7.59449      2.08817     14.33474         0.001077      0.001652      0.006812
     -2.81679      6.18425      6.39989        -0.000528     -0.001873     -0.007381
     -2.66448      6.10877     13.36610        -0.000309     -0.002988     -0.000626
     -2.76870      6.18318     20.23122         0.036770     -0.061424      0.056947
      3.92922      5.40701      0.45846         0.020884     -0.014888     -0.017677
      3.93261      5.34815      7.36440         0.002499     -0.003422     -0.000139
      3.93305      5.47112     14.31052         0.001310     -0.006452      0.007059
      0.84454      2.80117      6.42410        -0.001235      0.006412     -0.007765
      0.84523      2.92420     13.37019        -0.002498      0.003625     -0.000482
      0.84804      2.86534     20.27599        -0.020698      0.015103      0.018320
      1.86715      7.54857      3.94672         0.024689      0.021797     -0.049155
      2.00082      7.63053     10.89140        -0.000866      0.000108      0.002160
      1.97153      7.62143     17.79367        -0.039427     -0.033624     -0.036829
      2.80519      0.65041      2.94065         0.039582      0.034161      0.036921
      2.77688      0.64187      9.84313         0.000089      0.000023     -0.001849
      2.91069      0.72412     16.78799        -0.024516     -0.022608      0.049326
     -2.68400      6.09474      3.89893         0.019139     -0.027530      0.041278
     -2.77637      6.15795     10.86750         0.002330     -0.001233      0.000423
     -2.67382      6.10169     17.72574        -0.055309      0.010725      0.088019
      7.45106      2.17077      3.00873         0.054880     -0.011243     -0.086724
      7.55453      2.11441      9.86700        -0.002494      0.000696      0.000485
      7.46135      2.17753     16.83567        -0.018753      0.028363     -0.042187
      0.80898      2.87373      3.92544        -0.014356      0.008892      0.000993
      0.82037      2.76130     10.87305        -0.002448     -0.002361      0.000988
      0.81371      2.77375     17.77227         0.030566      0.044972      0.041660
      3.96368      5.49870      2.96223        -0.030193     -0.044530     -0.041226
      3.95744      5.51136      9.86153         0.002229      0.002001     -0.001304
      3.96856      5.39830     16.80917         0.014171     -0.008245     -0.000414
     -0.83623      4.01408      1.73718        -0.015614     -0.021770     -0.023971
     -0.83840      4.01973      8.61701         0.000656      0.001782     -0.000170
     -0.84809      4.03524     15.56060        -0.001290      0.003288      0.010169
      5.62561      4.23722      5.17418        -0.000079     -0.004701     -0.010545
      5.61629      4.25265     12.11740        -0.000076     -0.001046      0.000368
      5.61359      4.25824     18.99736         0.014887      0.020817      0.023796
      1.70939      5.51435      1.74584        -0.030968     -0.009405     -0.016641
      1.70926      5.53007      8.64556        -0.001223     -0.000884      0.000888
      1.70998      5.52355     15.58558        -0.004262     -0.004552      0.000179
      3.06760      2.74887      5.14903         0.003597      0.004586     -0.000817
      3.06858      2.74236     12.08898         0.000197      0.001226     -0.000685
      3.06795      2.75815     18.98873         0.031736      0.009312      0.016899
     -0.84779      6.99139      1.69309        -0.006895      0.005789      0.002441
     -0.87861      6.98259      8.60837        -0.000593     -0.002788     -0.001783
     -0.84289      6.99911     15.53878        -0.000613     -0.019140     -0.005471
      5.62056      1.27338      5.19596         0.000646      0.019369      0.005197
      5.65652      1.29002     12.12613         0.000255      0.001820      0.001774
      5.62489      1.28080     19.04118         0.007184     -0.004072     -0.002120
      5.00611      1.04265      1.76681         0.013168     -0.014012     -0.051459
      5.02246      1.01509      8.73546         0.000018      0.002890      0.000298
      5.04800      1.03616     15.52337        -0.006776      0.005083     -0.004546
     -0.27053      7.23642      5.21075         0.007760     -0.005431      0.004451
     -0.24458      7.25743     11.99945         0.000848     -0.002406     -0.000150
     -0.22905      7.22957     18.96812        -0.012568      0.014717      0.051105
      6.15936      3.84616      1.66344        -0.000001     -0.045535      0.037109
      6.15214      3.85385      8.69201         0.000322     -0.000171     -0.002642
      6.15102      3.82102     15.47984        -0.003609      0.006880      0.005175
     -1.37353      4.45131      5.25474         0.004597     -0.006986     -0.005344
     -1.37421      4.41864     12.04283        -0.000455     -0.000061      0.002644
     -1.38212      4.42645     19.07121         0.000280      0.045685     -0.037093
      3.17930      3.41413      1.78186        -0.015365     -0.012654     -0.007517
      3.14464      3.40301      8.72813         0.002162      0.000533      0.001863
      3.15689      3.40484     15.53138         0.003596      0.001425      0.005695
      1.62050      4.86745      5.20307        -0.003697     -0.001946     -0.005978
      1.63320      4.86948     12.00662        -0.002116     -0.000864     -0.001856
      1.59796      4.85829     18.95272         0.015755      0.013117      0.007675
     -0.00250      0.02487      1.59298         0.143783     -0.105922      0.051086
      9.54511      0.00259      8.26734         0.001588      0.000618      0.001991
     -4.75344      8.26128     15.79767         0.006808     -0.007573     -0.060651
      9.53098      0.01089      4.93708        -0.007159      0.007875      0.060341
     -4.76725      8.26989     12.46699        -0.001651     -0.000494     -0.002306
     -4.77298      8.24786     19.14156        -0.131587      0.103802     -0.074320
      1.20915      2.11837      1.75724        -0.044774      0.030913      0.021021
      1.18217      2.04415      8.64449         0.002509     -0.001244      0.000725
      1.19887      2.07067     15.53661         0.015457     -0.013543      0.000763
      3.57847      6.20159      5.19799        -0.014709      0.013485     -0.000743
      3.59553      6.22844     12.09011        -0.002418      0.000824     -0.000609
      3.56816      6.15388     18.97728         0.044561     -0.030955     -0.021367
      2.34527      8.25599      1.76575         0.161882      0.052313     -0.085632
      7.18588      0.00694      8.65643        -0.001132     -0.001617     -0.002213
      2.39892      8.26316     15.55479        -0.009665     -0.012661      0.018686
      2.37857      0.00921      5.17988         0.009597      0.012893     -0.018785
     -2.40806      8.26535     12.07814         0.001176      0.002196      0.002265
      2.43192      0.01653     18.96880        -0.162210     -0.052720      0.085737
     -3.58035      6.19114      1.73907         0.058901     -0.119082      0.088221
      5.95199      6.23216      8.64102        -0.001089      0.002156      0.001560
     -3.56749      6.18287     15.53308         0.001238      0.011595     -0.014781
      8.34498      2.08942      5.20149        -0.001229     -0.011493      0.014564
     -1.17407      2.04035     12.09356         0.000461     -0.002344     -0.001412
     -1.19458      2.08178     18.99538        -0.059029      0.119243     -0.088147
      0.02613      5.52027      6.92733         0.009020      0.007740      0.002576
      0.02326      5.51945     13.81203         0.003248      0.006165     -0.000069
      0.03066      5.50041      0.00915         0.000000      0.037099      0.003634
      4.75444      2.75292      6.92267        -0.003093     -0.006121      0.000081
      4.75150      2.75233     13.80715        -0.008797     -0.007745     -0.002348
      4.74677      2.77190     20.72542        -0.000367     -0.037142     -0.003487
      4.83196      2.76889      3.47277        -0.027713     -0.047476      0.008224
      4.79930      2.76644     10.40332        -0.000176     -0.002577      0.001697
      4.80628      2.76392     17.27475        -0.025381     -0.045975     -0.006654
     -0.02903      5.50842      3.45974         0.025127      0.045914      0.006348
     -0.02150      5.50614     10.33127         0.000292      0.002365     -0.001777
     -0.05450      5.50363     17.26184         0.027991      0.048063     -0.007916
      3.66156      0.24685      1.71163         0.037272     -0.061752      0.124343
      3.66726      0.24432      8.63449        -0.000042      0.000310     -0.003754
      3.69429      0.25614     15.53198        -0.018614      0.014558      0.034788
      1.08326      8.01634      5.20259         0.016961     -0.014672     -0.033875
      1.11063      8.02828     12.10014         0.000055     -0.001028      0.003696
      1.11554      8.02539     19.02283        -0.038397      0.060713     -0.125687
      7.50346      3.04787      1.72113        -0.019458     -0.015266      0.055078
      7.49616      3.05961      8.63486         0.001777      0.001632      0.006792
      7.50833      3.04951     15.55035        -0.001187     -0.009443     -0.030914
     -2.73081      5.22286      5.18427         0.001137      0.010730      0.031955
     -2.71829      5.21279     12.09972        -0.001885     -0.000816     -0.006748
     -2.72629      5.22461     19.01341         0.020769      0.017703     -0.055272
      3.16166      4.97641      1.73610         0.017882      0.011375      0.090531
      3.15302      4.96355      8.65054        -0.000255      0.002043      0.001506
      3.15521      4.96694     15.55788        -0.008723      0.000805     -0.021093
      1.62228      3.30532      5.17668         0.009235     -0.000710      0.021209
      1.62482      3.30892     12.08406         0.000452     -0.001433     -0.000550
      1.61570      3.29602     18.99844        -0.019445     -0.012477     -0.091324
      9.51499      0.03187      3.95867         0.061105     -0.031924     -0.054586
     -4.76082      8.26551     13.44499        -0.000153     -0.000408      0.003132
      9.12965      0.03300     20.02002         0.104303     -0.135589      0.100403
     -4.35411      8.24004      0.71332        -0.115373      0.135745     -0.076887
      9.53872      0.00692      7.28933         0.000057      0.000383     -0.002717
     -4.73755      8.24022     16.77607        -0.061235      0.032171      0.055133
 -----------------------------------------------------------------------------------
    total drift:                               -0.000836      0.000498      0.000695


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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -934.51703196 eV

  energy  without entropy=     -934.51703196  energy(sigma->0) =     -934.51703196
 
 d Force = 0.5176168E-01[ 0.361E-01, 0.674E-01]  d Energy = 0.5194022E-01-0.179E-03
 d Force =-0.4610294E+00[-0.662E+00,-0.260E+00]  d Ewald  =-0.4610722E+00 0.428E-04


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


    POTLOK:  cpu time    0.04: real time    0.04


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


 stress matrix after NEB project (eV)
    -46.21865      0.11417      2.02645
      0.11417    -44.26906     -0.87409
      2.02645     -0.87409    -45.66523
  FORCES: max atom, RMS     0.198354    0.062351
  FORCE total and by dimension    0.716356    0.162210
  Stress total and by dimension   78.682868   46.218655


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


    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   :      61339.70 KBytes
  max/ min on nodes  :       5751.99       4784.47

    ORTHCH:  cpu time    0.24: real time    0.25
     LOOP+:  cpu time   16.65: real time   16.73


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


    POTLOK:  cpu time    0.03: real time    0.03
    SETDIJ:  cpu time    0.01: real time    0.01
     EDDAV:  cpu time    1.74: real time    1.74
       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    1.82: real time    1.83

 eigenvalue-minimisations  :  4176
 total energy-change (2. order) : 0.1232401E+00  (-0.4986437E+01)
 number of electron     864.0000011 magnetization 
 augmentation part      122.8906294 magnetization 

 Broyden mixing:
  rms(total) = 0.19853E+00    rms(broyden)= 0.19807E+00
  rms(prec ) = 0.20436E+00
  weight for this iteration     100.00

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      3158.96111844
  Ewald energy   TEWEN  =    -49540.03132981
  -Hartree energ DENC   =    -17291.83835288
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      3631.58492810
  PAW double counting   =    101757.63551237  -101753.89938423
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -8039.49256700
  atomic energy  EATOM  =     67142.68628395
  ---------------------------------------------------
  free energy    TOTEN  =      -934.39379106 eV

  energy without entropy =     -934.39379106  energy(sigma->0) =     -934.39379106


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




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

 eigenvalue-minimisations  :  4180
 total energy-change (2. order) :-0.1416940E+00  (-0.1900459E+00)
 number of electron     864.0000011 magnetization 
 augmentation part      122.8799429 magnetization 

 Broyden mixing:
  rms(total) = 0.82844E-01    rms(broyden)= 0.82707E-01
  rms(prec ) = 0.85176E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.2528
  1.2528

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      3158.96111844
  Ewald energy   TEWEN  =    -49540.03132981
  -Hartree energ DENC   =    -17291.03047651
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      3631.53568159
  PAW double counting   =    101783.54474429  -101779.91633144
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -8040.28517561
  atomic energy  EATOM  =     67142.68628395
  ---------------------------------------------------
  free energy    TOTEN  =      -934.53548509 eV

  energy without entropy =     -934.53548509  energy(sigma->0) =     -934.53548509


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




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


    POTLOK:  cpu time    0.03: real time    0.03
    SETDIJ:  cpu time    0.01: real time    0.01
    EDDIAG:  cpu time    0.40: real time    0.40
  RMM-DIIS:  cpu time    0.99: real time    0.99
    ORTHCH:  cpu time    0.12: real time    0.12
       DOS:  cpu time    0.00: real time    0.00
    CHARGE:  cpu time    0.04: real time    0.04
    MIXING:  cpu time    0.00: real time    0.00
    --------------------------------------------
      LOOP:  cpu time    1.59: real time    1.60

 eigenvalue-minimisations  :  5607
 total energy-change (2. order) : 0.1031699E-01  (-0.5213009E-02)
 number of electron     864.0000011 magnetization 
 augmentation part      122.8721390 magnetization 

 Broyden mixing:
  rms(total) = 0.41345E-01    rms(broyden)= 0.41312E-01
  rms(prec ) = 0.42668E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.6875
  1.0853  2.2897

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      3158.96111844
  Ewald energy   TEWEN  =    -49540.03132981
  -Hartree energ DENC   =    -17291.39940045
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      3631.56185032
  PAW double counting   =    101777.37960381  -101773.76970608
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -8039.91358829
  atomic energy  EATOM  =     67142.68628395
  ---------------------------------------------------
  free energy    TOTEN  =      -934.52516811 eV

  energy without entropy =     -934.52516811  energy(sigma->0) =     -934.52516811


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




----------------------------------------- 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    0.92: 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  :  5158
 total energy-change (2. order) : 0.1035050E-02  (-0.1064089E-02)
 number of electron     864.0000011 magnetization 
 augmentation part      122.8613462 magnetization 

 Broyden mixing:
  rms(total) = 0.74854E-02    rms(broyden)= 0.74710E-02
  rms(prec ) = 0.78785E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.5028
  2.4434  1.0325  1.0325

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      3158.96111844
  Ewald energy   TEWEN  =    -49540.03132981
  -Hartree energ DENC   =    -17291.59473971
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      3631.57509184
  PAW double counting   =    101768.82153481  -101765.18971206
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -8039.75238052
  atomic energy  EATOM  =     67142.68628395
  ---------------------------------------------------
  free energy    TOTEN  =      -934.52413306 eV

  energy without entropy =     -934.52413306  energy(sigma->0) =     -934.52413306


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




----------------------------------------- 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    1.28: real time    1.28
    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    1.82: real time    1.83

 eigenvalue-minimisations  :  7345
 total energy-change (2. order) :-0.1780887E-04  (-0.1668363E-03)
 number of electron     864.0000011 magnetization 
 augmentation part      122.8582645 magnetization 

 Broyden mixing:
  rms(total) = 0.40781E-02    rms(broyden)= 0.40760E-02
  rms(prec ) = 0.43091E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.5389
  2.5356  0.9510  1.1333  1.5356

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      3158.96111844
  Ewald energy   TEWEN  =    -49540.03132981
  -Hartree energ DENC   =    -17291.60009691
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      3631.57432036
  PAW double counting   =    101767.57285454  -101763.89325331
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -8039.79404812
  atomic energy  EATOM  =     67142.68628395
  ---------------------------------------------------
  free energy    TOTEN  =      -934.52415086 eV

  energy without entropy =     -934.52415086  energy(sigma->0) =     -934.52415086


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




----------------------------------------- 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
WARNING in EDDRMM: call to ZHEGV failed, returncode =   6  3 23
  RMM-DIIS:  cpu time    1.28: real time    1.28
    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    1.82: real time    1.83

 eigenvalue-minimisations  :  7308
 total energy-change (2. order) :-0.4373748E-04  (-0.5767908E-04)
 number of electron     864.0000011 magnetization 
 augmentation part      122.8563744 magnetization 

 Broyden mixing:
  rms(total) = 0.18078E-02    rms(broyden)= 0.18069E-02
  rms(prec ) = 0.19118E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.5225
  2.5511  0.9709  1.1578  1.4664  1.4664

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      3158.96111844
  Ewald energy   TEWEN  =    -49540.03132981
  -Hartree energ DENC   =    -17291.69023757
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      3631.57902961
  PAW double counting   =    101766.98813765  -101763.24589776
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -8039.77129911
  atomic energy  EATOM  =     67142.68628395
  ---------------------------------------------------
  free energy    TOTEN  =      -934.52419460 eV

  energy without entropy =     -934.52419460  energy(sigma->0) =     -934.52419460


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




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


    POTLOK:  cpu time    0.03: real time    0.03
    SETDIJ:  cpu time    0.01: real time    0.01
    EDDIAG:  cpu time    0.34: real time    0.34
  RMM-DIIS:  cpu time    1.28: real time    1.28
    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    1.82: real time    1.83

 eigenvalue-minimisations  :  7163
 total energy-change (2. order) :-0.2103647E-04  (-0.2182798E-04)
 number of electron     864.0000011 magnetization 
 augmentation part      122.8558594 magnetization 

 Broyden mixing:
  rms(total) = 0.96198E-03    rms(broyden)= 0.96158E-03
  rms(prec ) = 0.10215E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.5300
  2.8336  2.2391  1.1123  1.1123  0.9414  0.9414

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      3158.96111844
  Ewald energy   TEWEN  =    -49540.03132981
  -Hartree energ DENC   =    -17291.75545742
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      3631.58289515
  PAW double counting   =    101766.97936963  -101763.21155653
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -8039.73553905
  atomic energy  EATOM  =     67142.68628395
  ---------------------------------------------------
  free energy    TOTEN  =      -934.52421564 eV

  energy without entropy =     -934.52421564  energy(sigma->0) =     -934.52421564


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




----------------------------------------- Iteration    6(   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    1.26: real time    1.27
    ORTHCH:  cpu time    0.12: real time    0.12
       DOS:  cpu time    0.00: real time    0.00
    CHARGE:  cpu time    0.04: real time    0.04
    MIXING:  cpu time    0.00: real time    0.00
    --------------------------------------------
      LOOP:  cpu time    1.81: real time    1.82

 eigenvalue-minimisations  :  6891
 total energy-change (2. order) :-0.1034480E-04  (-0.8658693E-05)
 number of electron     864.0000011 magnetization 
 augmentation part      122.8554637 magnetization 

 Broyden mixing:
  rms(total) = 0.30756E-03    rms(broyden)= 0.30729E-03
  rms(prec ) = 0.33057E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.5610
  2.8846  1.9768  1.9768  1.1218  1.1218  0.9228  0.9228

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      3158.96111844
  Ewald energy   TEWEN  =    -49540.03132981
  -Hartree energ DENC   =    -17291.79002821
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      3631.58471722
  PAW double counting   =    101766.86619104  -101763.07554227
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -8039.72563635
  atomic energy  EATOM  =     67142.68628395
  ---------------------------------------------------
  free energy    TOTEN  =      -934.52422598 eV

  energy without entropy =     -934.52422598  energy(sigma->0) =     -934.52422598


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




----------------------------------------- Iteration    6(   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    0.99: real time    1.00
    ORTHCH:  cpu time    0.12: real time    0.12
       DOS:  cpu time    0.00: real time    0.00
    CHARGE:  cpu time    0.04: real time    0.04
    MIXING:  cpu time    0.00: real time    0.00
    --------------------------------------------
      LOOP:  cpu time    1.54: real time    1.54

 eigenvalue-minimisations  :  5257
 total energy-change (2. order) :-0.2887187E-05  (-0.3149189E-05)
 number of electron     864.0000011 magnetization 
 augmentation part      122.8555277 magnetization 

 Broyden mixing:
  rms(total) = 0.14769E-03    rms(broyden)= 0.14751E-03
  rms(prec ) = 0.15966E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.5890
  3.2471  2.2216  2.2216  1.0833  1.0833  0.9911  0.9911  0.8732

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      3158.96111844
  Ewald energy   TEWEN  =    -49540.03132981
  -Hartree energ DENC   =    -17291.78679140
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      3631.58443885
  PAW double counting   =    101766.85065137  -101763.05708284
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -8039.73151744
  atomic energy  EATOM  =     67142.68628395
  ---------------------------------------------------
  free energy    TOTEN  =      -934.52422887 eV

  energy without entropy =     -934.52422887  energy(sigma->0) =     -934.52422887


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




----------------------------------------- Iteration    6(  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    0.99: real time    0.99
    ORTHCH:  cpu time    0.12: real time    0.12
       DOS:  cpu time    0.00: real time    0.00
    CHARGE:  cpu time    0.04: real time    0.04
    MIXING:  cpu time    0.00: real time    0.00
    --------------------------------------------
      LOOP:  cpu time    1.53: real time    1.54

 eigenvalue-minimisations  :  5056
 total energy-change (2. order) :-0.1437365E-05  (-0.1344267E-05)
 number of electron     864.0000011 magnetization 
 augmentation part      122.8554099 magnetization 

 Broyden mixing:
  rms(total) = 0.84624E-04    rms(broyden)= 0.84524E-04
  rms(prec ) = 0.90292E-04
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.5907
  3.3437  2.2681  2.2681  1.3519  1.3519  1.0225  1.0225  0.8727  0.8147

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      3158.96111844
  Ewald energy   TEWEN  =    -49540.03132981
  -Hartree energ DENC   =    -17291.79175979
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      3631.58471873
  PAW double counting   =    101766.85257468  -101763.05659466
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -8039.72924184
  atomic energy  EATOM  =     67142.68628395
  ---------------------------------------------------
  free energy    TOTEN  =      -934.52423031 eV

  energy without entropy =     -934.52423031  energy(sigma->0) =     -934.52423031


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




----------------------------------------- Iteration    6(  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    0.82: real time    0.82
    ORTHCH:  cpu time    0.12: real time    0.12
       DOS:  cpu time    0.00: real time    0.00
    --------------------------------------------
      LOOP:  cpu time    1.32: real time    1.33

 eigenvalue-minimisations  :  4194
 total energy-change (2. order) :-0.6486516E-06  (-0.8394781E-06)
 number of electron     864.0000011 magnetization 
 augmentation part      122.8554099 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      3158.96111844
  Ewald energy   TEWEN  =    -49540.03132981
  -Hartree energ DENC   =    -17291.79138069
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      3631.58469781
  PAW double counting   =    101766.86487461  -101763.06926036
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -8039.72923491
  atomic energy  EATOM  =     67142.68628395
  ---------------------------------------------------
  free energy    TOTEN  =      -934.52423096 eV

  energy without entropy =     -934.52423096  energy(sigma->0) =     -934.52423096


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




 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 -71.5119       2 -71.4482       3 -71.4694       4 -71.4704       5 -71.4482
       6 -71.5117       7 -71.5654       8 -71.4735       9 -71.4958      10 -71.4954
      11 -71.4736      12 -71.5655      13 -71.5519      14 -71.4524      15 -71.4875
      16 -71.4879      17 -71.4524      18 -71.5512      19 -71.4121      20 -71.4707
      21 -71.3780      22 -71.3784      23 -71.4709      24 -71.4106      25 -71.5302
      26 -71.4890      27 -71.5847      28 -71.5849      29 -71.4889      30 -71.5304
      31 -71.5165      32 -71.4846      33 -71.5324      34 -71.5334      35 -71.4844
      36 -71.5157      37 -71.8288      38 -71.7316      39 -71.7413      40 -71.7411
      41 -71.7320      42 -71.8298      43 -71.7626      44 -71.7213      45 -71.6856
      46 -71.6858      47 -71.7218      48 -71.7627      49 -71.6407      50 -71.7176
      51 -71.6716      52 -71.6718      53 -71.7180      54 -71.6405      55 -71.6499
      56 -71.6819      57 -71.6542      58 -71.6543      59 -71.6823      60 -71.6485
      61 -71.8326      62 -71.6982      63 -71.7315      64 -71.7320      65 -71.6985
      66 -71.8329      67 -71.7609      68 -71.6853      69 -71.6931      70 -71.6939
      71 -71.6850      72 -71.7612      73 -71.3142      74 -71.0830      75 -71.1371
      76 -71.1377      77 -71.0830      78 -71.3147      79 -44.6655      80 -44.5797
      81 -44.6126      82 -44.6132      83 -44.5795      84 -44.6660      85 -44.7080
      86 -44.5782      87 -44.6017      88 -44.6022      89 -44.5781      90 -44.7084
      91 -44.6136      92 -44.6002      93 -44.6190      94 -44.6197      95 -44.6003
      96 -44.6129      97 -44.7882      98 -44.9476      99 -44.9079     100 -44.9478
     101 -44.7876     102 -44.9086     103 -44.8400     104 -44.8596     105 -44.9087
     106 -44.9094     107 -44.8599     108 -44.8394     109 -86.4901     110 -86.5281
     111 -86.4969     112 -86.4976     113 -86.5285     114 -86.4893     115 -86.6547
     116 -86.5427     117 -86.5695     118 -86.5691     119 -86.5432     120 -86.6551
     121 -86.5945     122 -86.5327     123 -86.5397     124 -86.5404     125 -86.5330
     126 -86.5941     127 -35.8291     128 -35.7639     129 -36.1405     130 -36.1234
     131 -35.7636     132 -35.8286
 
 
 
 E-fermi :   2.0591     XC(G=0): -10.0061     alpha+bet :-11.5698


 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -36.0546      2.00000
      2     -36.0544      2.00000
      3     -36.0302      2.00000
      4     -36.0300      2.00000
      5     -36.0160      2.00000
      6     -36.0159      2.00000
      7     -35.9811      2.00000
      8     -35.9808      2.00000
      9     -35.9586      2.00000
     10     -35.9580      2.00000
     11     -35.9105      2.00000
     12     -35.9099      2.00000
     13     -35.8268      2.00000
     14     -35.8265      2.00000
     15     -35.7928      2.00000
     16     -35.7922      2.00000
     17     -35.7475      2.00000
     18     -35.7470      2.00000
     19     -35.7452      2.00000
     20     -35.7444      2.00000
     21     -35.7363      2.00000
     22     -35.7356      2.00000
     23     -35.7246      2.00000
     24     -35.7242      2.00000
     25     -35.7225      2.00000
     26     -35.7222      2.00000
     27     -35.7043      2.00000
     28     -35.7034      2.00000
     29     -35.7019      2.00000
     30     -35.7007      2.00000
     31     -18.3499      2.00000
     32     -18.3433      2.00000
     33     -18.3119      2.00000
     34     -18.2985      2.00000
     35     -18.2820      2.00000
     36     -18.2745      2.00000
     37     -18.2583      2.00000
     38     -18.2452      2.00000
     39     -18.2428      2.00000
     40     -18.1995      2.00000
     41     -18.1945      2.00000
     42     -18.1894      2.00000
     43     -18.1729      2.00000
     44     -18.1524      2.00000
     45     -18.1259      2.00000
     46     -18.1258      2.00000
     47     -18.0855      2.00000
     48     -18.0405      2.00000
     49     -17.5688      2.00000
     50     -17.4573      2.00000
     51     -17.4452      2.00000
     52     -17.3003      2.00000
     53     -17.3000      2.00000
     54     -17.2691      2.00000
     55     -17.2674      2.00000
     56     -17.2461      2.00000
     57     -17.2396      2.00000
     58     -17.2323      2.00000
     59     -17.2287      2.00000
     60     -17.2272      2.00000
     61     -17.2080      2.00000
     62     -17.1917      2.00000
     63     -17.1877      2.00000
     64     -17.1824      2.00000
     65     -17.1756      2.00000
     66     -17.1716      2.00000
     67     -17.1588      2.00000
     68     -17.1435      2.00000
     69     -17.1286      2.00000
     70     -17.1137      2.00000
     71     -17.1078      2.00000
     72     -17.1059      2.00000
     73     -17.0951      2.00000
     74     -17.0914      2.00000
     75     -17.0786      2.00000
     76     -17.0775      2.00000
     77     -17.0748      2.00000
     78     -17.0709      2.00000
     79     -17.0681      2.00000
     80     -17.0593      2.00000
     81     -17.0579      2.00000
     82     -17.0489      2.00000
     83     -17.0420      2.00000
     84     -17.0372      2.00000
     85     -17.0364      2.00000
     86     -17.0304      2.00000
     87     -17.0276      2.00000
     88     -17.0036      2.00000
     89     -16.9932      2.00000
     90     -16.9663      2.00000
     91     -16.9643      2.00000
     92     -16.9508      2.00000
     93     -16.9369      2.00000
     94     -16.9363      2.00000
     95     -16.9294      2.00000
     96     -16.9275      2.00000
     97     -16.9245      2.00000
     98     -16.9002      2.00000
     99     -16.8940      2.00000
    100     -16.8919      2.00000
    101     -16.8856      2.00000
    102     -16.8818      2.00000
    103     -16.8744      2.00000
    104     -16.8742      2.00000
    105     -16.8681      2.00000
    106     -16.8647      2.00000
    107     -16.8611      2.00000
    108     -16.8576      2.00000
    109     -16.8532      2.00000
    110     -16.8499      2.00000
    111     -16.8467      2.00000
    112     -16.8401      2.00000
    113     -16.8390      2.00000
    114     -16.8345      2.00000
    115     -16.8304      2.00000
    116     -16.8041      2.00000
    117     -16.7961      2.00000
    118     -16.7853      2.00000
    119     -16.7756      2.00000
    120     -16.7677      2.00000
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    337       0.0211      2.00000
    338       0.0605      2.00000
    339       0.0694      2.00000
    340       0.0860      2.00000
    341       0.1073      2.00000
    342       0.1205      2.00000
    343       0.1438      2.00000
    344       0.1571      2.00000
    345       0.1657      2.00000
    346       0.1659      2.00000
    347       0.1800      2.00000
    348       0.1919      2.00000
    349       0.2207      2.00000
    350       0.2254      2.00000
    351       0.2314      2.00000
    352       0.2380      2.00000
    353       0.2488      2.00000
    354       0.2930      2.00000
    355       0.3115      2.00000
    356       0.3329      2.00000
    357       0.3342      2.00000
    358       0.4145      2.00000
    359       0.4407      2.00000
    360       0.4435      2.00000
    361       0.4707      2.00000
    362       0.4943      2.00000
    363       0.5151      2.00000
    364       0.5169      2.00000
    365       0.5246      2.00000
    366       0.5754      2.00000
    367       0.8251      2.00000
    368       0.8675      2.00000
    369       0.9271      2.00000
    370       0.9279      2.00000
    371       0.9411      2.00000
    372       0.9573      2.00000
    373       0.9946      2.00000
    374       1.0483      2.00000
    375       1.0648      2.00000
    376       1.0766      2.00000
    377       1.0974      2.00000
    378       1.0975      2.00000
    379       1.1446      2.00000
    380       1.1451      2.00000
    381       1.1558      2.00000
    382       1.1689      2.00000
    383       1.1750      2.00000
    384       1.1787      2.00000
    385       1.2033      2.00000
    386       1.2069      2.00000
    387       1.2217      2.00000
    388       1.2265      2.00000
    389       1.2306      2.00000
    390       1.2336      2.00000
    391       1.2491      2.00000
    392       1.2644      2.00000
    393       1.2862      2.00000
    394       1.2904      2.00000
    395       1.2965      2.00000
    396       1.3126      2.00000
    397       1.3405      2.00000
    398       1.3461      2.00000
    399       1.3486      2.00000
    400       1.3724      2.00000
    401       1.3794      2.00000
    402       1.3942      2.00000
    403       1.4075      2.00000
    404       1.4245      2.00000
    405       1.4346      2.00000
    406       1.4397      2.00000
    407       1.4739      2.00000
    408       1.4791      2.00000
    409       1.4952      2.00000
    410       1.5032      2.00000
    411       1.5152      2.00000
    412       1.5244      2.00000
    413       1.5341      2.00000
    414       1.5507      2.00000
    415       1.5600      2.00000
    416       1.5653      2.00000
    417       1.5747      2.00000
    418       1.5867      2.00000
    419       1.5988      2.00000
    420       1.6079      2.00000
    421       1.6303      2.00000
    422       1.6340      2.00000
    423       1.6509      2.00000
    424       1.6544      2.00000
    425       1.6680      2.00000
    426       1.7327      2.00000
    427       1.7846      2.00000
    428       1.7986      2.00000
    429       1.8029      2.00000
    430       1.8061      2.00000
    431       1.8221      2.00000
    432       1.8253      2.00000
    433       7.5929      0.00000
    434       8.1061      0.00000
    435       8.1212      0.00000
    436       8.1711      0.00000
    437       8.1904      0.00000
    438       8.3914      0.00000
    439       8.4293      0.00000
    440       8.4560      0.00000
    441       8.4667      0.00000
    442       8.4864      0.00000
    443       8.5035      0.00000
    444       8.5497      0.00000
    445       8.5530      0.00000
    446       8.5987      0.00000
    447       8.6226      0.00000
    448       8.6361      0.00000
    449       8.6791      0.00000
    450       8.7564      0.00000
    451       8.7731      0.00000
    452       8.7777      0.00000
    453       8.8290      0.00000
    454       8.8445      0.00000
    455       8.8733      0.00000
    456       8.8770      0.00000
    457       8.8970      0.00000
    458       8.9118      0.00000
    459       8.9169      0.00000
    460       8.9436      0.00000
    461       8.9481      0.00000
    462       8.9711      0.00000
    463       8.9716      0.00000
    464       9.0127      0.00000
    465       9.0295      0.00000
    466       9.0653      0.00000
    467       9.0948      0.00000
    468       9.0956      0.00000
    469       9.1337      0.00000
    470       9.1451      0.00000
    471       9.1492      0.00000
    472       9.1548      0.00000
    473       9.1667      0.00000
    474       9.1839      0.00000
    475       9.2221      0.00000
    476       9.2308      0.00000
    477       9.2311      0.00000
    478       9.2475      0.00000
    479       9.2510      0.00000
    480       9.2721      0.00000
    481       9.3057      0.00000
    482       9.3286      0.00000
    483       9.3291      0.00000
    484       9.3485      0.00000
    485       9.3581      0.00000
    486       9.3661      0.00000
    487       9.3700      0.00000
    488       9.3761      0.00000
    489       9.3799      0.00000
    490       9.4003      0.00000
    491       9.4079      0.00000
    492       9.4210      0.00000
    493       9.4258      0.00000
    494       9.4369      0.00000
    495       9.4384      0.00000
    496       9.4507      0.00000
    497       9.4572      0.00000
    498       9.4631      0.00000
    499       9.4683      0.00000
    500       9.4827      0.00000
    501       9.4869      0.00000
    502       9.5004      0.00000
    503       9.5180      0.00000
    504       9.5473      0.00000
    505       9.5725      0.00000
    506       9.5800      0.00000
    507       9.5967      0.00000
    508       9.5978      0.00000
    509       9.6353      0.00000
    510       9.6453      0.00000
    511       9.6707      0.00000
    512       9.6726      0.00000
    513       9.6903      0.00000
    514       9.7028      0.00000
    515       9.7515      0.00000
    516       9.7635      0.00000
    517       9.7670      0.00000
    518       9.7958      0.00000
    519       9.8091      0.00000
    520       9.8559      0.00000
    521       9.8839      0.00000
    522       9.9350      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
 12.377 -15.075   0.026  -0.067  -0.041  -0.033   0.085   0.051
-15.075  18.381  -0.033   0.086   0.052   0.042  -0.108  -0.065
  0.026  -0.033  -8.570   0.029   0.019  10.312  -0.039  -0.026
 -0.067   0.086   0.029  -8.648  -0.051  -0.039  10.416   0.069
 -0.041   0.052   0.019  -0.051  -8.593  -0.026   0.069  10.343
 -0.033   0.042  10.312  -0.039  -0.026 -12.259   0.053   0.035
  0.085  -0.108  -0.039  10.416   0.069   0.053 -12.399  -0.092
  0.051  -0.065  -0.026   0.069  10.343   0.035  -0.092 -12.301
 total augmentation occupancy for first ion, spin component:           1
  2.925   0.525  -0.099   0.258   0.158  -0.042   0.113   0.069
  0.525   0.139  -0.092   0.238   0.144  -0.023   0.062   0.037
 -0.099  -0.092   2.215  -0.047  -0.041   0.267  -0.042  -0.029
  0.258   0.238  -0.047   2.395   0.110  -0.041   0.385   0.077
  0.158   0.144  -0.041   0.110   2.254  -0.029   0.077   0.299
 -0.042  -0.023   0.267  -0.041  -0.029   0.037  -0.013  -0.008
  0.113   0.062  -0.042   0.385   0.077  -0.013   0.072   0.023
  0.069   0.037  -0.029   0.077   0.299  -0.008   0.023   0.046


------------------------ 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    0.44: real time    0.44
    STRESS:  cpu time    1.33: real time    1.33
    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  3158.96112  3158.96112  3158.96112
  Ewald  -16836.31699-16855.36326-15848.81923    -6.81105     7.56133   -70.28170
  Hartree  5621.00660  5608.80010  6061.98674    -0.96082    -0.54597   -14.54131
  E(xc)   -4053.20180 -4053.22104 -4048.51654     0.00276     0.00432    -0.22392
  Local   -2046.30010 -2021.24871 -3394.66495     7.31108    -6.83622    68.16704
  n-local -2179.81699 -2181.48993 -2195.37397    -0.41352     0.53484    -0.90115
  augment  1163.82970  1164.45223  1163.99044     0.02432    -0.03306     1.19530
  Kinetic 15125.58136 15135.14555 15056.48080     1.28142    -1.47349    18.93027
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total     -46.25710   -43.96394   -45.95560     0.43421    -0.78824     2.34452
  in kB     -45.23357   -42.99115   -44.93874     0.42460    -0.77080     2.29264
  external pressure =      -44.39 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
 -----------------------------------------------------------------------------------------------
   0.841E+02 -.241E+01 0.997E+02   -.101E+03 0.131E+02 -.127E+03   0.164E+02 -.106E+02 0.272E+02   0.334E-04 -.685E-03 0.713E-03
   0.836E+02 -.168E+01 0.932E+02   -.988E+02 0.129E+02 -.121E+03   0.152E+02 -.112E+02 0.278E+02   0.582E-04 -.633E-05 0.118E-03
   0.934E+02 0.618E+01 0.110E+03   -.111E+03 0.343E+01 -.137E+03   0.172E+02 -.961E+01 0.270E+02   0.655E-04 -.430E-04 0.151E-03
   -.934E+02 -.616E+01 -.110E+03   0.111E+03 -.345E+01 0.137E+03   -.171E+02 0.961E+01 -.270E+02   -.580E-04 0.456E-04 -.141E-03
   -.836E+02 0.170E+01 -.931E+02   0.988E+02 -.129E+02 0.121E+03   -.152E+02 0.112E+02 -.278E+02   -.534E-04 0.281E-05 -.112E-03
   -.841E+02 0.236E+01 -.998E+02   0.101E+03 -.130E+02 0.127E+03   -.164E+02 0.106E+02 -.272E+02   -.408E-04 0.693E-03 -.727E-03
   -.452E+02 0.798E+02 0.101E+03   0.455E+02 -.100E+03 -.129E+03   -.214E+00 0.207E+02 0.272E+02   -.768E-03 -.287E-03 -.775E-03
   -.400E+02 0.757E+02 0.913E+02   0.383E+02 -.952E+02 -.119E+03   0.173E+01 0.194E+02 0.274E+02   0.220E-04 -.408E-04 0.138E-03
   -.516E+02 0.798E+02 0.112E+03   0.532E+02 -.100E+03 -.139E+03   -.163E+01 0.205E+02 0.267E+02   0.244E-04 -.203E-04 -.271E-03
   0.515E+02 -.798E+02 -.112E+03   -.532E+02 0.100E+03 0.139E+03   0.163E+01 -.205E+02 -.267E+02   -.315E-04 0.150E-04 0.266E-03
   0.400E+02 -.758E+02 -.913E+02   -.383E+02 0.952E+02 0.119E+03   -.172E+01 -.194E+02 -.274E+02   -.121E-04 0.438E-04 -.126E-03
   0.452E+02 -.797E+02 -.101E+03   -.455E+02 0.100E+03 0.129E+03   0.211E+00 -.207E+02 -.272E+02   0.776E-03 0.292E-03 0.788E-03
   -.389E+02 -.782E+02 0.100E+03   0.558E+02 0.876E+02 -.128E+03   -.168E+02 -.948E+01 0.276E+02   -.164E-03 -.190E-03 0.256E-03
   -.425E+02 -.715E+02 0.924E+02   0.596E+02 0.795E+02 -.120E+03   -.171E+02 -.797E+01 0.278E+02   -.769E-04 0.203E-04 0.148E-03
   -.407E+02 -.826E+02 0.112E+03   0.572E+02 0.931E+02 -.139E+03   -.165E+02 -.105E+02 0.271E+02   -.957E-04 -.310E-04 -.843E-04
   0.407E+02 0.826E+02 -.112E+03   -.572E+02 -.931E+02 0.139E+03   0.165E+02 0.105E+02 -.271E+02   0.964E-04 0.251E-04 0.913E-04
   0.425E+02 0.715E+02 -.924E+02   -.596E+02 -.795E+02 0.120E+03   0.171E+02 0.797E+01 -.278E+02   0.681E-04 -.145E-04 -.144E-03
   0.390E+02 0.782E+02 -.100E+03   -.558E+02 -.877E+02 0.128E+03   0.168E+02 0.949E+01 -.276E+02   0.164E-03 0.188E-03 -.259E-03
   -.870E+02 -.317E+01 0.985E+02   0.104E+03 -.727E+01 -.126E+03   -.166E+02 0.105E+02 0.272E+02   -.165E-03 0.991E-04 0.331E-03
   -.105E+03 -.711E+01 0.106E+03   0.123E+03 -.143E+01 -.132E+03   -.186E+02 0.854E+01 0.264E+02   -.254E-05 0.799E-05 -.440E-04
   -.896E+02 -.237E+01 0.106E+03   0.108E+03 -.632E+01 -.133E+03   -.183E+02 0.864E+01 0.267E+02   -.238E-03 0.258E-03 0.370E-03
   0.895E+02 0.235E+01 -.106E+03   -.108E+03 0.633E+01 0.133E+03   0.183E+02 -.862E+01 -.267E+02   0.238E-03 -.255E-03 -.357E-03
   0.105E+03 0.710E+01 -.105E+03   -.124E+03 0.143E+01 0.132E+03   0.186E+02 -.853E+01 -.264E+02   0.992E-05 -.144E-04 0.338E-04
   0.870E+02 0.320E+01 -.985E+02   -.104E+03 0.724E+01 0.126E+03   0.166E+02 -.105E+02 -.272E+02   0.166E-03 -.963E-04 -.346E-03
   0.405E+02 -.770E+02 0.894E+02   -.391E+02 0.961E+02 -.117E+03   -.142E+01 -.192E+02 0.273E+02   -.683E-04 0.262E-03 -.709E-03
   0.591E+02 -.845E+02 0.106E+03   -.602E+02 0.104E+03 -.133E+03   0.107E+01 -.199E+02 0.269E+02   -.124E-04 0.248E-05 -.364E-04
   0.475E+02 -.796E+02 0.107E+03   -.462E+02 0.982E+02 -.135E+03   -.143E+01 -.186E+02 0.277E+02   -.902E-04 0.313E-03 -.266E-04
   -.475E+02 0.796E+02 -.107E+03   0.462E+02 -.982E+02 0.135E+03   0.142E+01 0.186E+02 -.277E+02   0.984E-04 -.312E-03 0.144E-04
   -.591E+02 0.845E+02 -.106E+03   0.602E+02 -.104E+03 0.133E+03   -.107E+01 0.199E+02 -.269E+02   0.186E-04 0.530E-05 0.215E-04
   -.405E+02 0.770E+02 -.894E+02   0.390E+02 -.961E+02 0.117E+03   0.143E+01 0.192E+02 -.273E+02   0.583E-04 -.274E-03 0.724E-03
   0.435E+02 0.778E+02 0.893E+02   -.611E+02 -.868E+02 -.116E+03   0.176E+02 0.904E+01 0.267E+02   0.124E-03 -.106E-03 -.520E-04
   0.463E+02 0.953E+02 0.105E+03   -.634E+02 -.107E+03 -.131E+03   0.170E+02 0.113E+02 0.265E+02   0.217E-04 -.269E-04 -.270E-04
   0.375E+02 0.832E+02 0.108E+03   -.540E+02 -.941E+02 -.135E+03   0.166E+02 0.110E+02 0.266E+02   -.159E-03 -.133E-04 0.107E-03
   -.375E+02 -.831E+02 -.108E+03   0.540E+02 0.941E+02 0.135E+03   -.166E+02 -.110E+02 -.266E+02   0.161E-03 0.167E-04 -.984E-04
   -.464E+02 -.953E+02 -.105E+03   0.634E+02 0.107E+03 0.131E+03   -.170E+02 -.114E+02 -.264E+02   -.290E-04 0.330E-04 0.182E-04
   -.435E+02 -.778E+02 -.893E+02   0.611E+02 0.868E+02 0.116E+03   -.176E+02 -.904E+01 -.267E+02   -.134E-03 0.102E-03 0.421E-04
   -.621E+02 -.275E+02 -.231E+01   0.879E+02 0.468E+02 0.276E+01   -.258E+02 -.194E+02 -.530E+00   0.209E-03 0.425E-03 0.111E-03
   -.644E+02 -.219E+02 -.468E+01   0.903E+02 0.407E+02 0.410E+01   -.259E+02 -.188E+02 0.579E+00   -.279E-05 -.345E-04 0.138E-03
   -.658E+02 -.263E+02 0.135E+02   0.915E+02 0.459E+02 -.138E+02   -.257E+02 -.195E+02 0.351E+00   0.103E-03 0.148E-04 -.361E-04
   0.659E+02 0.264E+02 -.135E+02   -.915E+02 -.459E+02 0.138E+02   0.257E+02 0.195E+02 -.355E+00   -.870E-04 0.689E-05 0.295E-04
   0.643E+02 0.218E+02 0.471E+01   -.902E+02 -.407E+02 -.413E+01   0.259E+02 0.188E+02 -.576E+00   -.232E-05 0.231E-04 -.134E-03
   0.621E+02 0.275E+02 0.228E+01   -.879E+02 -.469E+02 -.274E+01   0.258E+02 0.194E+02 0.532E+00   -.205E-03 -.436E-03 -.112E-03
   0.559E+02 -.449E+02 -.662E+01   -.860E+02 0.575E+02 0.723E+01   0.300E+02 -.126E+02 -.653E+00   0.921E-04 -.929E-04 -.915E-04
   0.508E+02 -.453E+02 -.965E+01   -.800E+02 0.582E+02 0.962E+01   0.292E+02 -.129E+02 0.273E-01   0.518E-04 0.958E-05 0.910E-04
   0.568E+02 -.429E+02 0.294E+01   -.868E+02 0.556E+02 -.222E+01   0.299E+02 -.128E+02 -.717E+00   0.920E-04 0.434E-04 0.220E-04
   -.568E+02 0.429E+02 -.293E+01   0.868E+02 -.556E+02 0.222E+01   -.299E+02 0.128E+02 0.710E+00   -.906E-04 -.460E-04 -.197E-04
   -.507E+02 0.454E+02 0.968E+01   0.800E+02 -.582E+02 -.966E+01   -.292E+02 0.129E+02 -.268E-01   -.388E-04 -.975E-05 -.893E-04
   -.559E+02 0.449E+02 0.659E+01   0.860E+02 -.575E+02 -.720E+01   -.300E+02 0.127E+02 0.655E+00   -.977E-04 0.947E-04 0.942E-04
   0.477E+01 0.648E+02 -.132E+01   -.250E+00 -.963E+02 0.983E+00   -.454E+01 0.315E+02 0.348E+00   -.306E-03 0.274E-03 -.175E-03
   0.133E+02 0.672E+02 -.579E+01   -.979E+01 -.990E+02 0.518E+01   -.352E+01 0.317E+02 0.610E+00   0.296E-04 0.847E-04 0.955E-04
   0.781E+01 0.658E+02 0.807E+01   -.383E+01 -.978E+02 -.810E+01   -.398E+01 0.320E+02 0.187E-01   0.630E-05 0.333E-03 0.234E-04
   -.779E+01 -.658E+02 -.806E+01   0.380E+01 0.978E+02 0.809E+01   0.399E+01 -.320E+02 -.222E-01   -.153E-04 -.348E-03 -.299E-04
   -.133E+02 -.672E+02 0.582E+01   0.979E+01 0.989E+02 -.521E+01   0.351E+01 -.317E+02 -.610E+00   -.320E-04 -.704E-04 -.904E-04
   -.479E+01 -.649E+02 0.130E+01   0.264E+00 0.963E+02 -.961E+00   0.454E+01 -.315E+02 -.346E+00   0.312E-03 -.288E-03 0.183E-03
   -.831E+02 0.125E+02 -.660E+01   0.111E+03 0.242E+01 0.773E+01   -.281E+02 -.150E+02 -.122E+01   -.246E-03 -.165E-03 -.249E-03
   -.872E+02 0.118E+02 -.156E+02   0.116E+03 0.289E+01 0.177E+02   -.286E+02 -.146E+02 -.207E+01   -.215E-04 -.580E-04 0.725E-04
   -.860E+02 0.135E+02 0.658E+01   0.114E+03 0.129E+01 -.678E+01   -.285E+02 -.148E+02 0.190E+00   -.225E-03 -.174E-03 0.109E-03
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 -----------------------------------------------------------------------------------------------
   0.326E-01 -.290E-01 0.122E-01   0.155E-12 0.512E-12 -.227E-12   -.332E-01 0.285E-01 -.109E-01   -.168E-04 0.645E-05 0.273E-04
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      2.89032      0.71526      0.45266        -0.156711      0.120594     -0.278014
      2.95536      0.75173      7.35017        -0.001574      0.002349      0.006468
      2.87804      0.70143     14.28542         0.011947     -0.002409      0.014893
      1.89910      7.57077      6.44943        -0.012112      0.001887     -0.018724
      1.82284      7.52103     13.38434        -0.000165     -0.002556     -0.006911
      1.88701      7.55724     20.28160         0.160980     -0.121847      0.284183
      7.53298      2.09638      0.49381         0.062185      0.084403     -0.012013
      7.44240      2.16377      7.36852        -0.002837      0.005655     -0.000841
      7.59479      2.08828     14.33548        -0.000939      0.002796      0.006552
     -2.81714      6.18410      6.39919         0.002715     -0.003169     -0.008560
     -2.66476      6.10872     13.36612         0.002776     -0.006872     -0.001780
     -2.75600      6.17625     20.24071        -0.063443     -0.086786      0.008304
      3.92878      5.40663      0.45972         0.054682     -0.032686     -0.057514
      3.93259      5.34817      7.36430         0.006572     -0.008872      0.000986
      3.93269      5.47047     14.31020         0.007430     -0.008375      0.021914
      0.84494      2.80177      6.42441        -0.007847      0.008687     -0.023389
      0.84517      2.92422     13.37030        -0.005505      0.008912     -0.002751
      0.84849      2.86571     20.27470        -0.054285      0.033480      0.059590
      1.86847      7.54991      3.94556         0.043149      0.033176     -0.094580
      2.00076      7.63065     10.89144        -0.001567     -0.001224      0.004986
      1.96864      7.61941     17.79133        -0.067025     -0.055037     -0.054996
      2.80817      0.65246      2.94299         0.066639      0.056077      0.055115
      2.77693      0.64172      9.84312        -0.000281      0.001875     -0.004569
      2.90934      0.72275     16.78904        -0.042343     -0.034581      0.096154
     -2.68335      6.09443      3.89899         0.043208     -0.064867      0.110577
     -2.77634      6.15781     10.86739         0.005276     -0.001360      0.002503
     -2.67821      6.10483     17.72960        -0.082937     -0.008182      0.162043
      7.45547      2.16765      3.00481         0.081517      0.006693     -0.158189
      7.55451      2.11459      9.86708        -0.005913     -0.000191      0.000413
      7.46067      2.17781     16.83560        -0.041640      0.067201     -0.112860
      0.80887      2.87307      3.92559        -0.034520      0.029983     -0.000776
      0.82027      2.76097     10.87315        -0.004967     -0.001875      0.001063
      0.81419      2.77383     17.77115         0.072192      0.112854      0.116699
      3.96318      5.49860      2.96343        -0.070890     -0.111833     -0.116556
      3.95751      5.51174      9.86143         0.004746      0.000277     -0.002140
      3.96856      5.39899     16.80895         0.035207     -0.028874      0.003166
     -0.83729      4.01425      1.73868        -0.024817     -0.051627     -0.075878
     -0.83852      4.01947      8.61729         0.002740      0.007263     -0.003703
     -0.84839      4.03467     15.56054         0.000765      0.016201      0.026274
      5.62601      4.23793      5.17417        -0.005839     -0.021456     -0.026384
      5.61642      4.25289     12.11718        -0.001526     -0.005312      0.003485
      5.61473      4.25799     18.99579         0.021614      0.050321      0.076394
      1.71026      5.51466      1.74615        -0.093075     -0.026257     -0.045017
      1.70956      5.53009      8.64573        -0.006677     -0.002533      0.000163
      1.71050      5.52345     15.58551        -0.017008     -0.010088      0.001452
      3.06706      2.74898      5.14907         0.015881      0.010181     -0.002706
      3.06833      2.74237     12.08888         0.003482      0.002962     -0.000599
      3.06709      2.75781     18.98842         0.095190      0.026517      0.045543
     -0.84741      6.99006      1.69292        -0.021147      0.035784      0.006815
     -0.87858      6.98280      8.60819        -0.002034     -0.009496     -0.002032
     -0.84286      6.99922     15.53843        -0.002635     -0.048123     -0.008471
      5.62044      1.27313      5.19626         0.003714      0.050746      0.008105
      5.65647      1.28979     12.12636         0.001368      0.007272      0.001428
      5.62453      1.28213     19.04143         0.021658     -0.032081     -0.007022
      5.00892      1.04169      1.76375        -0.015619     -0.021063     -0.091786
      5.02250      1.01504      8.73550        -0.000413      0.007972      0.000279
      5.04801      1.03619     15.52303        -0.018051      0.011987     -0.006582
     -0.27057      7.23644      5.21106         0.020820     -0.013443      0.006846
     -0.24475      7.25738     11.99941         0.003936     -0.005589      0.000079
     -0.23185      7.23061     18.97120         0.017389      0.021827      0.090990
      6.15986      3.84557      1.66871        -0.007114     -0.133716      0.026298
      6.15208      3.85410      8.69201         0.001643     -0.003432     -0.006499
      6.15091      3.82122     15.47940        -0.008550      0.015745      0.018341
     -1.37345      4.45101      5.25516         0.011015     -0.014950     -0.018472
     -1.37418      4.41837     12.04282        -0.001340      0.003149      0.006601
     -1.38268      4.42712     19.06596         0.008923      0.133174     -0.026444
      3.17885      3.41332      1.78281        -0.033217     -0.024373     -0.030726
      3.14464      3.40295      8.72849         0.005410      0.002082      0.000206
      3.15654      3.40474     15.53116         0.013293      0.004561      0.017040
      1.62090      4.86757      5.20330        -0.014140     -0.006044     -0.017904
      1.63315      4.86952     12.00621        -0.004774     -0.002662      0.000296
      1.59845      4.85913     18.95177         0.033980      0.025125      0.031282
      0.02504      0.00573      1.60676         0.198993     -0.027392     -0.468825
      9.54517      0.00268      8.26727         0.003130      0.000408      0.006178
     -4.75046      8.25917     15.79867        -0.017385      0.005375     -0.163314
      9.52796      0.01304      4.93612         0.016914     -0.005195      0.162110
     -4.76734      8.26982     12.46708        -0.003093     -0.000410     -0.007221
     -4.80067      8.26698     19.12814        -0.174586      0.025878      0.412406
      1.19080      2.13067      1.75599         0.107719     -0.068780      0.066807
      1.18242      2.04402      8.64447         0.003231     -0.001545      0.001954
      1.19855      2.07099     15.53671         0.041112     -0.037949      0.001448
      3.57884      6.20131      5.19781        -0.039989      0.037327     -0.000399
      3.59532      6.22848     12.09013        -0.003390      0.001751     -0.001805
      3.58654      6.14158     18.97862        -0.108634      0.068630     -0.068615
      2.38255      8.26893      1.74048        -0.053363     -0.032179      0.083608
      7.18600      0.00720      8.65660        -0.004204     -0.007045     -0.007629
      2.39944      8.26352     15.55552        -0.029423     -0.035134      0.037158
      2.37798      0.00891      5.17908         0.029969      0.034915     -0.036589
     -2.40813      8.26521     12.07790         0.003630      0.007113      0.008596
      2.39459      0.00346     18.99430         0.052959      0.032738     -0.085788
     -3.56996      6.14462      1.76207         0.018146      0.277603     -0.060383
      5.95197      6.23216      8.64077        -0.002493      0.005334      0.006797
     -3.56718      6.18146     15.53145        -0.001674      0.046727     -0.017067
      8.34470      2.09086      5.20305         0.001226     -0.046699      0.017248
     -1.17416      2.04033     12.09383         0.002428     -0.005672     -0.006824
     -1.20504      2.12849     18.97226        -0.017175     -0.279365      0.061847
      0.02617      5.51996      6.92729         0.021948      0.022977      0.006886
      0.02318      5.51913     13.81211         0.009108      0.019079     -0.001518
      0.02766      5.49694      0.00933         0.034027      0.133317      0.007119
      4.75454      2.75326      6.92261        -0.009037     -0.019207      0.001376
      4.75152      2.75263     13.80706        -0.022142     -0.022762     -0.004803
      4.74969      2.77536     20.72531        -0.034135     -0.133378     -0.007430
      4.83264      2.76988      3.47290        -0.078642     -0.130080      0.020039
      4.79943      2.76628     10.40352        -0.002057     -0.004503      0.001610
      4.80636      2.76461     17.27485        -0.063077     -0.121722     -0.018624
     -0.02912      5.50775      3.45968         0.062593      0.121288      0.017458
     -0.02160      5.50627     10.33111         0.002075      0.004236     -0.002380
     -0.05514      5.50271     17.26174         0.078923      0.130751     -0.019615
      3.66056      0.24819      1.71073         0.123473     -0.178113      0.346992
      3.66725      0.24449      8.63426        -0.000090     -0.001572     -0.006151
      3.69321      0.25630     15.53321        -0.030967      0.034149      0.065014
      1.08443      8.01611      5.20133         0.025726     -0.034043     -0.062801
      1.11056      8.02806     12.10037         0.000782      0.000097      0.005745
      1.11663      8.02410     19.02375        -0.128245      0.175264     -0.350517
      7.50347      3.04680      1.71852        -0.045615     -0.043494      0.135552
      7.49597      3.05960      8.63488         0.006873      0.004278      0.016401
      7.50768      3.05028     15.54976         0.004495     -0.035874     -0.067563
     -2.73008      5.22210      5.18482        -0.005754      0.039320      0.070978
     -2.71808      5.21283     12.09972        -0.007408     -0.002461     -0.016875
     -2.72636      5.22567     19.01599         0.049778      0.050066     -0.135764
      3.15914      4.97473      1.73475         0.086132      0.053969      0.239358
      3.15316      4.96348      8.65059        -0.002261      0.005942      0.003278
      3.15509      4.96659     15.55825        -0.019734      0.006354     -0.057837
      1.62235      3.30567      5.17625         0.021594     -0.006165      0.058433
      1.62466      3.30896     12.08401         0.002793     -0.003964     -0.000922
      1.61829      3.29777     18.99984        -0.090974     -0.057127     -0.241705
      9.52344      0.02712      3.95968         0.049063     -0.021969     -0.148537
     -4.76086      8.26542     13.44497         0.000139      0.000184      0.008337
      9.15343      0.00599     20.04268         0.153215     -0.041084     -0.446313
     -4.37763      8.26672      0.69036        -0.175905      0.041860      0.502770
      9.53874      0.00701      7.28936        -0.000167     -0.000184     -0.007347
     -4.74601      8.24500     16.77508        -0.049145      0.022209      0.149519
 -----------------------------------------------------------------------------------
    total drift:                               -0.000625     -0.000502      0.001372


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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -934.52423096 eV

  energy  without entropy=     -934.52423096  energy(sigma->0) =     -934.52423096
 
 d Force = 0.5914616E-02[-0.604E-01, 0.722E-01]  d Energy = 0.7198995E-02-0.128E-02
 d Force =-0.2137132E+01[-0.295E+01,-0.132E+01]  d Ewald  =-0.2133416E+01-0.372E-02


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


    POTLOK:  cpu time    0.04: real time    0.04


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


 stress matrix after NEB project (eV)
    -46.25710      0.43421      2.34452
      0.43421    -43.96394     -0.78824
      2.34452     -0.78824    -45.95560
  FORCES: max atom, RMS     0.534296    0.140656
  FORCE total and by dimension    1.616014    0.502770
  Stress total and by dimension   78.721521   46.257102


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


    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   :      61338.48 KBytes
  max/ min on nodes  :       5752.19       4784.66

    ORTHCH:  cpu time    0.25: real time    0.25
     LOOP+:  cpu time   20.08: real time   20.18


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


    POTLOK:  cpu time    0.03: real time    0.03
    SETDIJ:  cpu time    0.01: real time    0.01
     EDDAV:  cpu time    1.74: real time    1.74
       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    1.82: real time    1.83

 eigenvalue-minimisations  :  4176
 total energy-change (2. order) : 0.1239793E-01  (-0.1034376E+01)
 number of electron     864.0000002 magnetization 
 augmentation part      122.8691630 magnetization 

 Broyden mixing:
  rms(total) = 0.90220E-01    rms(broyden)= 0.89996E-01
  rms(prec ) = 0.92853E-01
  weight for this iteration     100.00

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      3158.96111844
  Ewald energy   TEWEN  =    -49541.20444597
  -Hartree energ DENC   =    -17290.46874299
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      3631.59463435
  PAW double counting   =    101766.86804826  -101763.07237092
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -8039.87635750
  atomic energy  EATOM  =     67142.68628395
  ---------------------------------------------------
  free energy    TOTEN  =      -934.51183238 eV

  energy without entropy =     -934.51183238  energy(sigma->0) =     -934.51183238


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




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

 eigenvalue-minimisations  :  4177
 total energy-change (2. order) :-0.2802733E-01  (-0.3798577E-01)
 number of electron     864.0000002 magnetization 
 augmentation part      122.8664486 magnetization 

 Broyden mixing:
  rms(total) = 0.37949E-01    rms(broyden)= 0.37886E-01
  rms(prec ) = 0.39030E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.2635
  1.2635

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      3158.96111844
  Ewald energy   TEWEN  =    -49541.20444597
  -Hartree energ DENC   =    -17290.30548895
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      3631.58407060
  PAW double counting   =    101767.10338023  -101763.36702672
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -8039.99775129
  atomic energy  EATOM  =     67142.68628395
  ---------------------------------------------------
  free energy    TOTEN  =      -934.53985971 eV

  energy without entropy =     -934.53985971  energy(sigma->0) =     -934.53985971


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




----------------------------------------- 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    0.96: real time    0.96
    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    1.50: real time    1.51

 eigenvalue-minimisations  :  5467
 total energy-change (2. order) : 0.2254849E-02  (-0.1082260E-02)
 number of electron     864.0000002 magnetization 
 augmentation part      122.8646862 magnetization 

 Broyden mixing:
  rms(total) = 0.18565E-01    rms(broyden)= 0.18550E-01
  rms(prec ) = 0.19161E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.6491
  1.0797  2.2186

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      3158.96111844
  Ewald energy   TEWEN  =    -49541.20444597
  -Hartree energ DENC   =    -17290.36029902
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      3631.58934237
  PAW double counting   =    101765.43741147  -101761.72630511
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -8039.92071100
  atomic energy  EATOM  =     67142.68628395
  ---------------------------------------------------
  free energy    TOTEN  =      -934.53760486 eV

  energy without entropy =     -934.53760486  energy(sigma->0) =     -934.53760486


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




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

 eigenvalue-minimisations  :  5145
 total energy-change (2. order) : 0.2313795E-03  (-0.1978758E-03)
 number of electron     864.0000002 magnetization 
 augmentation part      122.8610397 magnetization 

 Broyden mixing:
  rms(total) = 0.36926E-02    rms(broyden)= 0.36868E-02
  rms(prec ) = 0.38614E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.5229
  2.4506  1.0590  1.0590

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      3158.96111844
  Ewald energy   TEWEN  =    -49541.20444597
  -Hartree energ DENC   =    -17290.33630914
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      3631.58914459
  PAW double counting   =    101763.54568290  -101759.84284465
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -8039.93600360
  atomic energy  EATOM  =     67142.68628395
  ---------------------------------------------------
  free energy    TOTEN  =      -934.53737348 eV

  energy without entropy =     -934.53737348  energy(sigma->0) =     -934.53737348


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




----------------------------------------- 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    1.27: real time    1.28
    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    1.82: real time    1.82

 eigenvalue-minimisations  :  7250
 total energy-change (2. order) :-0.9464202E-05  (-0.3247016E-04)
 number of electron     864.0000002 magnetization 
 augmentation part      122.8597341 magnetization 

 Broyden mixing:
  rms(total) = 0.17742E-02    rms(broyden)= 0.17732E-02
  rms(prec ) = 0.18775E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.5690
  2.5445  0.9865  1.1277  1.6172

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      3158.96111844
  Ewald energy   TEWEN  =    -49541.20444597
  -Hartree energ DENC   =    -17290.35559409
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      3631.59012648
  PAW double counting   =    101763.14585506  -101759.42599686
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -8039.93472995
  atomic energy  EATOM  =     67142.68628395
  ---------------------------------------------------
  free energy    TOTEN  =      -934.53738295 eV

  energy without entropy =     -934.53738295  energy(sigma->0) =     -934.53738295


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




----------------------------------------- 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
WARNING in EDDRMM: call to ZHEGV failed, returncode =   6  3 22
  RMM-DIIS:  cpu time    1.26: real time    1.27
    ORTHCH:  cpu time    0.12: real time    0.12
       DOS:  cpu time    0.00: real time    0.00
    CHARGE:  cpu time    0.04: real time    0.04
    MIXING:  cpu time    0.00: real time    0.00
    --------------------------------------------
      LOOP:  cpu time    1.80: real time    1.81

 eigenvalue-minimisations  :  7141
 total energy-change (2. order) :-0.9784169E-05  (-0.1104212E-04)
 number of electron     864.0000002 magnetization 
 augmentation part      122.8589356 magnetization 

 Broyden mixing:
  rms(total) = 0.72185E-03    rms(broyden)= 0.72144E-03
  rms(prec ) = 0.76519E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.5488
  2.5836  1.7107  0.9924  1.2285  1.2285

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      3158.96111844
  Ewald energy   TEWEN  =    -49541.20444597
  -Hartree energ DENC   =    -17290.39755106
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      3631.59238138
  PAW double counting   =    101762.96656928  -101759.22352909
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -8039.91821966
  atomic energy  EATOM  =     67142.68628395
  ---------------------------------------------------
  free energy    TOTEN  =      -934.53739273 eV

  energy without entropy =     -934.53739273  energy(sigma->0) =     -934.53739273


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




----------------------------------------- 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    1.14: real time    1.15
    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    1.69: real time    1.70

 eigenvalue-minimisations  :  6260
 total energy-change (2. order) :-0.4517889E-05  (-0.4102095E-05)
 number of electron     864.0000002 magnetization 
 augmentation part      122.8587820 magnetization 

 Broyden mixing:
  rms(total) = 0.32657E-03    rms(broyden)= 0.32639E-03
  rms(prec ) = 0.34878E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.5516
  2.8549  2.2203  1.0152  1.0152  1.1021  1.1021

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      3158.96111844
  Ewald energy   TEWEN  =    -49541.20444597
  -Hartree energ DENC   =    -17290.41606152
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      3631.59345025
  PAW double counting   =    101762.97113709  -101759.21819823
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -8039.91068125
  atomic energy  EATOM  =     67142.68628395
  ---------------------------------------------------
  free energy    TOTEN  =      -934.53739725 eV

  energy without entropy =     -934.53739725  energy(sigma->0) =     -934.53739725


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




----------------------------------------- Iteration    7(   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    0.92: 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  :  4514
 total energy-change (2. order) :-0.1850000E-05  (-0.1238912E-05)
 number of electron     864.0000002 magnetization 
 augmentation part      122.8586169 magnetization 

 Broyden mixing:
  rms(total) = 0.12207E-03    rms(broyden)= 0.12200E-03
  rms(prec ) = 0.13495E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.6026
  2.9728  2.2473  1.6564  1.1988  1.1988  0.9722  0.9722

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      3158.96111844
  Ewald energy   TEWEN  =    -49541.20444597
  -Hartree energ DENC   =    -17290.42679099
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      3631.59402435
  PAW double counting   =    101762.95504178  -101759.19503555
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -8039.90759511
  atomic energy  EATOM  =     67142.68628395
  ---------------------------------------------------
  free energy    TOTEN  =      -934.53739910 eV

  energy without entropy =     -934.53739910  energy(sigma->0) =     -934.53739910


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




----------------------------------------- Iteration    7(   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    0.90: real time    0.90
    ORTHCH:  cpu time    0.12: real time    0.12
       DOS:  cpu time    0.00: real time    0.00
    --------------------------------------------
      LOOP:  cpu time    1.40: real time    1.41

 eigenvalue-minimisations  :  4392
 total energy-change (2. order) :-0.8838688E-06  (-0.9583847E-06)
 number of electron     864.0000002 magnetization 
 augmentation part      122.8586169 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      3158.96111844
  Ewald energy   TEWEN  =    -49541.20444597
  -Hartree energ DENC   =    -17290.42662954
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      3631.59398219
  PAW double counting   =    101762.95722694  -101759.19538191
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -8039.90955408
  atomic energy  EATOM  =     67142.68628395
  ---------------------------------------------------
  free energy    TOTEN  =      -934.53739998 eV

  energy without entropy =     -934.53739998  energy(sigma->0) =     -934.53739998


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




 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 -71.5254       2 -71.4521       3 -71.4814       4 -71.4821       5 -71.4521
       6 -71.5254       7 -71.5277       8 -71.4735       9 -71.4915      10 -71.4912
      11 -71.4737      12 -71.5277      13 -71.5348      14 -71.4545      15 -71.4893
      16 -71.4895      17 -71.4545      18 -71.5345      19 -71.4380      20 -71.4741
      21 -71.4162      22 -71.4165      23 -71.4742      24 -71.4370      25 -71.5134
      26 -71.4909      27 -71.5621      28 -71.5622      29 -71.4907      30 -71.5137
      31 -71.5105      32 -71.4873      33 -71.5324      34 -71.5330      35 -71.4871
      36 -71.5100      37 -71.7896      38 -71.7334      39 -71.7318      40 -71.7316
      41 -71.7337      42 -71.7903      43 -71.7575      44 -71.7247      45 -71.6888
      46 -71.6889      47 -71.7251      48 -71.7576      49 -71.6715      50 -71.7211
      51 -71.6822      52 -71.6823      53 -71.7214      54 -71.6714      55 -71.6798
      56 -71.6853      57 -71.6663      58 -71.6663      59 -71.6856      60 -71.6789
      61 -71.7885      62 -71.6989      63 -71.7212      64 -71.7214      65 -71.6992
      66 -71.7888      67 -71.7553      68 -71.6876      69 -71.6943      70 -71.6948
      71 -71.6875      72 -71.7556      73 -71.3074      74 -71.0855      75 -71.1418
      76 -71.1422      77 -71.0856      78 -71.3080      79 -44.6501      80 -44.5824
      81 -44.6176      82 -44.6181      83 -44.5822      84 -44.6506      85 -44.6998
      86 -44.5826      87 -44.6079      88 -44.6082      89 -44.5825      90 -44.7003
      91 -44.6422      92 -44.6011      93 -44.6169      94 -44.6175      95 -44.6012
      96 -44.6418      97 -44.7903      98 -44.9490      99 -44.8987     100 -44.9489
     101 -44.7898     102 -44.8994     103 -44.8370     104 -44.8618     105 -44.9068
     106 -44.9073     107 -44.8623     108 -44.8365     109 -86.5177     110 -86.5316
     111 -86.5115     112 -86.5119     113 -86.5319     114 -86.5172     115 -86.6192
     116 -86.5440     117 -86.5601     118 -86.5597     119 -86.5444     120 -86.6194
     121 -86.5880     122 -86.5354     123 -86.5400     124 -86.5405     125 -86.5356
     126 -86.5878     127 -35.8214     128 -35.7658     129 -36.1969     130 -36.1835
     131 -35.7654     132 -35.8212
 
 
 
 E-fermi :   2.0572     XC(G=0): -10.0061     alpha+bet :-11.5698


 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -36.0558      2.00000
      2     -36.0557      2.00000
      3     -36.0248      2.00000
      4     -36.0246      2.00000
      5     -36.0104      2.00000
      6     -36.0102      2.00000
      7     -35.9835      2.00000
      8     -35.9830      2.00000
      9     -35.9556      2.00000
     10     -35.9551      2.00000
     11     -35.9125      2.00000
     12     -35.9121      2.00000
     13     -35.8194      2.00000
     14     -35.8189      2.00000
     15     -35.7782      2.00000
     16     -35.7777      2.00000
     17     -35.7732      2.00000
     18     -35.7727      2.00000
     19     -35.7433      2.00000
     20     -35.7427      2.00000
     21     -35.7407      2.00000
     22     -35.7403      2.00000
     23     -35.7304      2.00000
     24     -35.7301      2.00000
     25     -35.7238      2.00000
     26     -35.7233      2.00000
     27     -35.7076      2.00000
     28     -35.7064      2.00000
     29     -35.7059      2.00000
     30     -35.7043      2.00000
     31     -18.3328      2.00000
     32     -18.3099      2.00000
     33     -18.3052      2.00000
     34     -18.2946      2.00000
     35     -18.2720      2.00000
     36     -18.2715      2.00000
     37     -18.2580      2.00000
     38     -18.2466      2.00000
     39     -18.2449      2.00000
     40     -18.2120      2.00000
     41     -18.2077      2.00000
     42     -18.1798      2.00000
     43     -18.1690      2.00000
     44     -18.1616      2.00000
     45     -18.1400      2.00000
     46     -18.1386      2.00000
     47     -18.0815      2.00000
     48     -18.0522      2.00000
     49     -17.5668      2.00000
     50     -17.4555      2.00000
     51     -17.4445      2.00000
     52     -17.3012      2.00000
     53     -17.2977      2.00000
     54     -17.2703      2.00000
     55     -17.2593      2.00000
     56     -17.2438      2.00000
     57     -17.2374      2.00000
     58     -17.2332      2.00000
     59     -17.2290      2.00000
     60     -17.2286      2.00000
     61     -17.2112      2.00000
     62     -17.1893      2.00000
     63     -17.1885      2.00000
     64     -17.1804      2.00000
     65     -17.1766      2.00000
     66     -17.1719      2.00000
     67     -17.1603      2.00000
     68     -17.1451      2.00000
     69     -17.1297      2.00000
     70     -17.1132      2.00000
     71     -17.1083      2.00000
     72     -17.1021      2.00000
     73     -17.0948      2.00000
     74     -17.0893      2.00000
     75     -17.0808      2.00000
     76     -17.0785      2.00000
     77     -17.0746      2.00000
     78     -17.0731      2.00000
     79     -17.0695      2.00000
     80     -17.0569      2.00000
     81     -17.0559      2.00000
     82     -17.0490      2.00000
     83     -17.0431      2.00000
     84     -17.0382      2.00000
     85     -17.0376      2.00000
     86     -17.0298      2.00000
     87     -17.0277      2.00000
     88     -17.0044      2.00000
     89     -16.9932      2.00000
     90     -16.9653      2.00000
     91     -16.9639      2.00000
     92     -16.9512      2.00000
     93     -16.9379      2.00000
     94     -16.9358      2.00000
     95     -16.9274      2.00000
     96     -16.9255      2.00000
     97     -16.9205      2.00000
     98     -16.8992      2.00000
     99     -16.8939      2.00000
    100     -16.8876      2.00000
    101     -16.8857      2.00000
    102     -16.8813      2.00000
    103     -16.8774      2.00000
    104     -16.8752      2.00000
    105     -16.8712      2.00000
    106     -16.8654      2.00000
    107     -16.8616      2.00000
    108     -16.8603      2.00000
    109     -16.8567      2.00000
    110     -16.8533      2.00000
    111     -16.8476      2.00000
    112     -16.8428      2.00000
    113     -16.8405      2.00000
    114     -16.8378      2.00000
    115     -16.8344      2.00000
    116     -16.8061      2.00000
    117     -16.7988      2.00000
    118     -16.7864      2.00000
    119     -16.7801      2.00000
    120     -16.7702      2.00000
    121     -16.7697      2.00000
    122     -16.7358      2.00000
    123     -16.7340      2.00000
    124     -16.7005      2.00000
    125     -16.6995      2.00000
    126     -16.6921      2.00000
    127     -16.6860      2.00000
    128     -16.6818      2.00000
    129     -16.6774      2.00000
    130     -16.6770      2.00000
    131     -16.6449      2.00000
    132     -16.6420      2.00000
    133     -16.6395      2.00000
    134     -16.6348      2.00000
    135     -16.6119      2.00000
    136     -16.6087      2.00000
    137     -16.5943      2.00000
    138     -16.5871      2.00000
    139     -15.5889      2.00000
    140     -15.4655      2.00000
    141     -15.4473      2.00000
    142     -15.4356      2.00000
    143     -15.4189      2.00000
    144     -15.3969      2.00000
    145     -15.3952      2.00000
    146     -15.3748      2.00000
    147     -15.3725      2.00000
    148     -15.3584      2.00000
    149     -15.3502      2.00000
    150     -15.3482      2.00000
    151     -15.3253      2.00000
    152     -15.3143      2.00000
    153     -15.3132      2.00000
    154     -15.3064      2.00000
    155     -15.2545      2.00000
    156     -15.2520      2.00000
    157     -15.2452      2.00000
    158     -15.2350      2.00000
    159     -15.2327      2.00000
    160     -15.2281      2.00000
    161     -15.2184      2.00000
    162     -15.2054      2.00000
    163     -15.2042      2.00000
    164     -15.1944      2.00000
    165     -15.1924      2.00000
    166     -15.1883      2.00000
    167     -15.1831      2.00000
    168     -15.1814      2.00000
    169     -15.1685      2.00000
    170     -15.1630      2.00000
    171     -15.1625      2.00000
    172     -15.1535      2.00000
    173     -15.1490      2.00000
    174     -15.1338      2.00000
    175     -15.1118      2.00000
    176     -15.1003      2.00000
    177     -15.0937      2.00000
    178     -15.0925      2.00000
    179     -15.0858      2.00000
    180     -15.0803      2.00000
    181     -15.0695      2.00000
    182     -15.0601      2.00000
    183     -15.0459      2.00000
    184     -15.0449      2.00000
    185     -15.0383      2.00000
    186     -15.0347      2.00000
    187     -15.0213      2.00000
    188     -15.0161      2.00000
    189     -14.9988      2.00000
    190     -14.9636      2.00000
    191     -14.9570      2.00000
    192     -14.9365      2.00000
    193     -14.9271      2.00000
    194     -14.7838      2.00000
    195     -14.7460      2.00000
    196     -14.7122      2.00000
    197     -14.6540      2.00000
    198     -14.6396      2.00000
    199      -5.3299      2.00000
    200      -5.1858      2.00000
    201      -5.1763      2.00000
    202      -5.0227      2.00000
    203      -4.9883      2.00000
    204      -4.9431      2.00000
    205      -4.9363      2.00000
    206      -4.9198      2.00000
    207      -4.9120      2.00000
    208      -4.8905      2.00000
    209      -4.8777      2.00000
    210      -4.8735      2.00000
    211      -4.8327      2.00000
    212      -4.8258      2.00000
    213      -4.8217      2.00000
    214      -4.8203      2.00000
    215      -4.8084      2.00000
    216      -4.8028      2.00000
    217      -3.3107      2.00000
    218      -3.1366      2.00000
    219      -3.0857      2.00000
    220      -3.0785      2.00000
    221      -3.0318      2.00000
    222      -3.0302      2.00000
    223      -3.0265      2.00000
    224      -3.0184      2.00000
    225      -3.0044      2.00000
    226      -2.9943      2.00000
    227      -2.9922      2.00000
    228      -2.9822      2.00000
    229      -2.9812      2.00000
    230      -2.9650      2.00000
    231      -2.9589      2.00000
    232      -2.9355      2.00000
    233      -2.9292      2.00000
    234      -2.9253      2.00000
    235      -2.8681      2.00000
    236      -2.8410      2.00000
    237      -2.8159      2.00000
    238      -2.7954      2.00000
    239      -2.7607      2.00000
    240      -2.7535      2.00000
    241      -2.7505      2.00000
    242      -2.7151      2.00000
    243      -2.7021      2.00000
    244      -2.6551      2.00000
    245      -2.6524      2.00000
    246      -2.6511      2.00000
    247      -2.6358      2.00000
    248      -2.6261      2.00000
    249      -2.6190      2.00000
    250      -2.6025      2.00000
    251      -2.5703      2.00000
    252      -2.5668      2.00000
    253      -2.5530      2.00000
    254      -2.5466      2.00000
    255      -2.5458      2.00000
    256      -2.5392      2.00000
    257      -2.4867      2.00000
    258      -2.4799      2.00000
    259      -2.4727      2.00000
    260      -2.4686      2.00000
    261      -2.4558      2.00000
    262      -2.4439      2.00000
    263      -2.4423      2.00000
    264      -2.4287      2.00000
    265      -2.4212      2.00000
    266      -2.4202      2.00000
    267      -2.4147      2.00000
    268      -2.4108      2.00000
    269      -2.4042      2.00000
    270      -2.3494      2.00000
    271      -2.3361      2.00000
    272      -2.3227      2.00000
    273      -2.3140      2.00000
    274      -2.1327      2.00000
    275      -1.8740      2.00000
    276      -1.7478      2.00000
    277      -1.1192      2.00000
    278      -1.0961      2.00000
    279      -1.0858      2.00000
    280      -1.0622      2.00000
    281      -1.0417      2.00000
    282      -1.0072      2.00000
    283      -0.8920      2.00000
    284      -0.8788      2.00000
    285      -0.8627      2.00000
    286      -0.8609      2.00000
    287      -0.7988      2.00000
    288      -0.7811      2.00000
    289      -0.7457      2.00000
    290      -0.7413      2.00000
    291      -0.7181      2.00000
    292      -0.6958      2.00000
    293      -0.6912      2.00000
    294      -0.6847      2.00000
    295      -0.6712      2.00000
    296      -0.6657      2.00000
    297      -0.6584      2.00000
    298      -0.6115      2.00000
    299      -0.5312      2.00000
    300      -0.5230      2.00000
    301      -0.5229      2.00000
    302      -0.5160      2.00000
    303      -0.5080      2.00000
    304      -0.4925      2.00000
    305      -0.4890      2.00000
    306      -0.4717      2.00000
    307      -0.4641      2.00000
    308      -0.4620      2.00000
    309      -0.4546      2.00000
    310      -0.4543      2.00000
    311      -0.4310      2.00000
    312      -0.4075      2.00000
    313      -0.3977      2.00000
    314      -0.3889      2.00000
    315      -0.3673      2.00000
    316      -0.3639      2.00000
    317      -0.3605      2.00000
    318      -0.3476      2.00000
    319      -0.3424      2.00000
    320      -0.3357      2.00000
    321      -0.3152      2.00000
    322      -0.3118      2.00000
    323      -0.3005      2.00000
    324      -0.2742      2.00000
    325      -0.2712      2.00000
    326      -0.2621      2.00000
    327      -0.2515      2.00000
    328      -0.2434      2.00000
    329      -0.0673      2.00000
    330      -0.0543      2.00000
    331       0.0047      2.00000
    332       0.0147      2.00000
    333       0.0345      2.00000
    334       0.0400      2.00000
    335       0.0485      2.00000
    336       0.0534      2.00000
    337       0.0637      2.00000
    338       0.0928      2.00000
    339       0.1019      2.00000
    340       0.1114      2.00000
    341       0.1124      2.00000
    342       0.1265      2.00000
    343       0.1472      2.00000
    344       0.1743      2.00000
    345       0.1763      2.00000
    346       0.1834      2.00000
    347       0.1929      2.00000
    348       0.2018      2.00000
    349       0.2048      2.00000
    350       0.2064      2.00000
    351       0.2218      2.00000
    352       0.2471      2.00000
    353       0.2588      2.00000
    354       0.2621      2.00000
    355       0.2766      2.00000
    356       0.2826      2.00000
    357       0.2877      2.00000
    358       0.3097      2.00000
    359       0.3744      2.00000
    360       0.3839      2.00000
    361       0.4014      2.00000
    362       0.4094      2.00000
    363       0.4204      2.00000
    364       0.4622      2.00000
    365       0.4721      2.00000
    366       0.6848      2.00000
    367       0.8815      2.00000
    368       0.8827      2.00000
    369       0.9217      2.00000
    370       0.9431      2.00000
    371       0.9496      2.00000
    372       0.9661      2.00000
    373       0.9755      2.00000
    374       0.9788      2.00000
    375       0.9868      2.00000
    376       1.0013      2.00000
    377       1.0216      2.00000
    378       1.0371      2.00000
    379       1.0695      2.00000
    380       1.1225      2.00000
    381       1.1301      2.00000
    382       1.1785      2.00000
    383       1.1938      2.00000
    384       1.2051      2.00000
    385       1.2300      2.00000
    386       1.2361      2.00000
    387       1.2409      2.00000
    388       1.2550      2.00000
    389       1.2567      2.00000
    390       1.2688      2.00000
    391       1.2706      2.00000
    392       1.2719      2.00000
    393       1.2879      2.00000
    394       1.2972      2.00000
    395       1.3101      2.00000
    396       1.3110      2.00000
    397       1.3295      2.00000
    398       1.3362      2.00000
    399       1.3599      2.00000
    400       1.3776      2.00000
    401       1.3901      2.00000
    402       1.3904      2.00000
    403       1.4015      2.00000
    404       1.4180      2.00000
    405       1.4427      2.00000
    406       1.4505      2.00000
    407       1.4512      2.00000
    408       1.4939      2.00000
    409       1.4967      2.00000
    410       1.5237      2.00000
    411       1.5256      2.00000
    412       1.5561      2.00000
    413       1.5687      2.00000
    414       1.5774      2.00000
    415       1.6081      2.00000
    416       1.6233      2.00000
    417       1.6463      2.00000
    418       1.6583      2.00000
    419       1.6645      2.00000
    420       1.6718      2.00000
    421       1.6838      2.00000
    422       1.7040      2.00000
    423       1.7139      2.00000
    424       1.7184      2.00000
    425       1.7222      2.00000
    426       1.7406      2.00000
    427       1.7463      2.00000
    428       1.7617      2.00000
    429       1.7800      2.00000
    430       1.7850      2.00000
    431       1.8020      2.00000
    432       1.8200      2.00000
    433       7.0947      0.00000
    434       7.7175      0.00000
    435       7.7783      0.00000
    436       8.1693      0.00000
    437       8.3769      0.00000
    438       8.4650      0.00000
    439       8.4842      0.00000
    440       8.4972      0.00000
    441       8.5447      0.00000
    442       8.5666      0.00000
    443       8.5702      0.00000
    444       8.5777      0.00000
    445       8.5893      0.00000
    446       8.6314      0.00000
    447       8.6393      0.00000
    448       8.6507      0.00000
    449       8.6722      0.00000
    450       8.6779      0.00000
    451       8.7229      0.00000
    452       8.7238      0.00000
    453       8.7249      0.00000
    454       8.7313      0.00000
    455       8.7541      0.00000
    456       8.7707      0.00000
    457       8.8670      0.00000
    458       8.9257      0.00000
    459       8.9305      0.00000
    460       8.9903      0.00000
    461       8.9942      0.00000
    462       9.0298      0.00000
    463       9.0390      0.00000
    464       9.0420      0.00000
    465       9.0531      0.00000
    466       9.0673      0.00000
    467       9.0717      0.00000
    468       9.0870      0.00000
    469       9.1007      0.00000
    470       9.1355      0.00000
    471       9.1503      0.00000
    472       9.1692      0.00000
    473       9.1876      0.00000
    474       9.2145      0.00000
    475       9.2182      0.00000
    476       9.2315      0.00000
    477       9.2405      0.00000
    478       9.2415      0.00000
    479       9.2569      0.00000
    480       9.2573      0.00000
    481       9.2667      0.00000
    482       9.2872      0.00000
    483       9.2881      0.00000
    484       9.2940      0.00000
    485       9.3147      0.00000
    486       9.3261      0.00000
    487       9.3570      0.00000
    488       9.3645      0.00000
    489       9.3947      0.00000
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    491       9.4997      0.00000
    492       9.5026      0.00000
    493       9.5086      0.00000
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    495       9.5205      0.00000
    496       9.5307      0.00000
    497       9.5412      0.00000
    498       9.5483      0.00000
    499       9.5588      0.00000
    500       9.5628      0.00000
    501       9.5672      0.00000
    502       9.5719      0.00000
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    505       9.6063      0.00000
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    509       9.6478      0.00000
    510       9.6574      0.00000
    511       9.6608      0.00000
    512       9.6801      0.00000
    513       9.7012      0.00000
    514       9.7065      0.00000
    515       9.7235      0.00000
    516       9.7264      0.00000
    517       9.7369      0.00000
    518       9.7699      0.00000
    519       9.7742      0.00000
    520       9.7938      0.00000
    521       9.8239      0.00000
    522       9.8404      0.00000

 k-point     2 :       0.5000    0.0000    0.0000
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      2     -36.0557      2.00000
      3     -36.0248      2.00000
      4     -36.0246      2.00000
      5     -36.0104      2.00000
      6     -36.0102      2.00000
      7     -35.9835      2.00000
      8     -35.9830      2.00000
      9     -35.9556      2.00000
     10     -35.9551      2.00000
     11     -35.9125      2.00000
     12     -35.9121      2.00000
     13     -35.8194      2.00000
     14     -35.8189      2.00000
     15     -35.7783      2.00000
     16     -35.7777      2.00000
     17     -35.7732      2.00000
     18     -35.7726      2.00000
     19     -35.7433      2.00000
     20     -35.7427      2.00000
     21     -35.7407      2.00000
     22     -35.7403      2.00000
     23     -35.7304      2.00000
     24     -35.7301      2.00000
     25     -35.7238      2.00000
     26     -35.7233      2.00000
     27     -35.7076      2.00000
     28     -35.7064      2.00000
     29     -35.7059      2.00000
     30     -35.7043      2.00000
     31     -18.3303      2.00000
     32     -18.3088      2.00000
     33     -18.2963      2.00000
     34     -18.2901      2.00000
     35     -18.2784      2.00000
     36     -18.2780      2.00000
     37     -18.2678      2.00000
     38     -18.2636      2.00000
     39     -18.2313      2.00000
     40     -18.2290      2.00000
     41     -18.2247      2.00000
     42     -18.2125      2.00000
     43     -18.1600      2.00000
     44     -18.1589      2.00000
     45     -18.1246      2.00000
     46     -18.1140      2.00000
     47     -18.1127      2.00000
     48     -18.0186      2.00000
     49     -17.4141      2.00000
     50     -17.3976      2.00000
     51     -17.3723      2.00000
     52     -17.3658      2.00000
     53     -17.3501      2.00000
     54     -17.3467      2.00000
     55     -17.2705      2.00000
     56     -17.2656      2.00000
     57     -17.2445      2.00000
     58     -17.2378      2.00000
     59     -17.2222      2.00000
     60     -17.2133      2.00000
     61     -17.2126      2.00000
     62     -17.2022      2.00000
     63     -17.1856      2.00000
     64     -17.1793      2.00000
     65     -17.1790      2.00000
     66     -17.1639      2.00000
     67     -17.1539      2.00000
     68     -17.1517      2.00000
     69     -17.1406      2.00000
     70     -17.1304      2.00000
     71     -17.1268      2.00000
     72     -17.1208      2.00000
     73     -17.1179      2.00000
     74     -17.1080      2.00000
     75     -17.1069      2.00000
     76     -17.0849      2.00000
     77     -17.0744      2.00000
     78     -17.0609      2.00000
     79     -17.0561      2.00000
     80     -17.0540      2.00000
     81     -17.0459      2.00000
     82     -17.0445      2.00000
     83     -17.0405      2.00000
     84     -17.0336      2.00000
     85     -17.0183      2.00000
     86     -17.0170      2.00000
     87     -17.0073      2.00000
     88     -16.9882      2.00000
     89     -16.9836      2.00000
     90     -16.9767      2.00000
     91     -16.9565      2.00000
     92     -16.9493      2.00000
     93     -16.9397      2.00000
     94     -16.9358      2.00000
     95     -16.9248      2.00000
     96     -16.9168      2.00000
     97     -16.9095      2.00000
     98     -16.9050      2.00000
     99     -16.9016      2.00000
    100     -16.8991      2.00000
    101     -16.8934      2.00000
    102     -16.8892      2.00000
    103     -16.8834      2.00000
    104     -16.8749      2.00000
    105     -16.8732      2.00000
    106     -16.8701      2.00000
    107     -16.8647      2.00000
    108     -16.8635      2.00000
    109     -16.8499      2.00000
    110     -16.8467      2.00000
    111     -16.8455      2.00000
    112     -16.8424      2.00000
    113     -16.8377      2.00000
    114     -16.8298      2.00000
    115     -16.8177      2.00000
    116     -16.7989      2.00000
    117     -16.7960      2.00000
    118     -16.7913      2.00000
    119     -16.7780      2.00000
    120     -16.7776      2.00000
    121     -16.7737      2.00000
    122     -16.7668      2.00000
    123     -16.7311      2.00000
    124     -16.7219      2.00000
    125     -16.7129      2.00000
    126     -16.7083      2.00000
    127     -16.6833      2.00000
    128     -16.6774      2.00000
    129     -16.6668      2.00000
    130     -16.6649      2.00000
    131     -16.6396      2.00000
    132     -16.6371      2.00000
    133     -16.6260      2.00000
    134     -16.6246      2.00000
    135     -16.6163      2.00000
    136     -16.6153      2.00000
    137     -16.5995      2.00000
    138     -16.5913      2.00000
    139     -15.5128      2.00000
    140     -15.4829      2.00000
    141     -15.4380      2.00000
    142     -15.4268      2.00000
    143     -15.4237      2.00000
    144     -15.4173      2.00000
    145     -15.3948      2.00000
    146     -15.3863      2.00000
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    148     -15.3638      2.00000
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    150     -15.3544      2.00000
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    153     -15.3169      2.00000
    154     -15.3120      2.00000
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    156     -15.2904      2.00000
    157     -15.2674      2.00000
    158     -15.2619      2.00000
    159     -15.2446      2.00000
    160     -15.2443      2.00000
    161     -15.2280      2.00000
    162     -15.2181      2.00000
    163     -15.2061      2.00000
    164     -15.2020      2.00000
    165     -15.1958      2.00000
    166     -15.1938      2.00000
    167     -15.1850      2.00000
    168     -15.1736      2.00000
    169     -15.1650      2.00000
    170     -15.1623      2.00000
    171     -15.1419      2.00000
    172     -15.1158      2.00000
    173     -15.1081      2.00000
    174     -15.1070      2.00000
    175     -15.1037      2.00000
    176     -15.0996      2.00000
    177     -15.0849      2.00000
    178     -15.0759      2.00000
    179     -15.0712      2.00000
    180     -15.0654      2.00000
    181     -15.0609      2.00000
    182     -15.0601      2.00000
    183     -15.0534      2.00000
    184     -15.0473      2.00000
    185     -15.0444      2.00000
    186     -15.0435      2.00000
    187     -15.0350      2.00000
    188     -14.9959      2.00000
    189     -14.9849      2.00000
    190     -14.9619      2.00000
    191     -14.9601      2.00000
    192     -14.9577      2.00000
    193     -14.8983      2.00000
    194     -14.7663      2.00000
    195     -14.7296      2.00000
    196     -14.7085      2.00000
    197     -14.6526      2.00000
    198     -14.6436      2.00000
    199      -5.1914      2.00000
    200      -5.1288      2.00000
    201      -5.0849      2.00000
    202      -5.0732      2.00000
    203      -5.0196      2.00000
    204      -5.0143      2.00000
    205      -4.9970      2.00000
    206      -4.9464      2.00000
    207      -4.9342      2.00000
    208      -4.9254      2.00000
    209      -4.9098      2.00000
    210      -4.9065      2.00000
    211      -4.8409      2.00000
    212      -4.8278      2.00000
    213      -4.8179      2.00000
    214      -4.7907      2.00000
    215      -4.7752      2.00000
    216      -4.7382      2.00000
    217      -3.3074      2.00000
    218      -3.3027      2.00000
    219      -3.2614      2.00000
    220      -3.2283      2.00000
    221      -3.2127      2.00000
    222      -3.2027      2.00000
    223      -3.1903      2.00000
    224      -3.0002      2.00000
    225      -2.9864      2.00000
    226      -2.9785      2.00000
    227      -2.9743      2.00000
    228      -2.9530      2.00000
    229      -2.9455      2.00000
    230      -2.9149      2.00000
    231      -2.8984      2.00000
    232      -2.8833      2.00000
    233      -2.8702      2.00000
    234      -2.8688      2.00000
    235      -2.8578      2.00000
    236      -2.8479      2.00000
    237      -2.8371      2.00000
    238      -2.8284      2.00000
    239      -2.8200      2.00000
    240      -2.7945      2.00000
    241      -2.7904      2.00000
    242      -2.7776      2.00000
    243      -2.7634      2.00000
    244      -2.6731      2.00000
    245      -2.6591      2.00000
    246      -2.6452      2.00000
    247      -2.6439      2.00000
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    249      -2.6165      2.00000
    250      -2.6147      2.00000
    251      -2.5988      2.00000
    252      -2.5657      2.00000
    253      -2.5570      2.00000
    254      -2.5396      2.00000
    255      -2.4836      2.00000
    256      -2.4759      2.00000
    257      -2.4460      2.00000
    258      -2.4457      2.00000
    259      -2.4401      2.00000
    260      -2.4392      2.00000
    261      -2.4242      2.00000
    262      -2.4181      2.00000
    263      -2.4104      2.00000
    264      -2.3948      2.00000
    265      -2.3727      2.00000
    266      -2.3483      2.00000
    267      -2.3448      2.00000
    268      -2.3442      2.00000
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    271      -2.3105      2.00000
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    275      -1.8784      2.00000
    276      -1.7279      2.00000
    277      -1.0573      2.00000
    278      -0.9901      2.00000
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    280      -0.9760      2.00000
    281      -0.9714      2.00000
    282      -0.9666      2.00000
    283      -0.9395      2.00000
    284      -0.8549      2.00000
    285      -0.8532      2.00000
    286      -0.8250      2.00000
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    288      -0.7994      2.00000
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    290      -0.7889      2.00000
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    292      -0.6837      2.00000
    293      -0.6762      2.00000
    294      -0.6152      2.00000
    295      -0.6127      2.00000
    296      -0.5906      2.00000
    297      -0.5900      2.00000
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    299      -0.5630      2.00000
    300      -0.5535      2.00000
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    311      -0.4368      2.00000
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    314      -0.3946      2.00000
    315      -0.3897      2.00000
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    318      -0.3362      2.00000
    319      -0.3202      2.00000
    320      -0.3169      2.00000
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    336      -0.0334      2.00000
    337       0.0294      2.00000
    338       0.0497      2.00000
    339       0.0664      2.00000
    340       0.0893      2.00000
    341       0.0973      2.00000
    342       0.1132      2.00000
    343       0.1284      2.00000
    344       0.1533      2.00000
    345       0.1661      2.00000
    346       0.1707      2.00000
    347       0.1752      2.00000
    348       0.1842      2.00000
    349       0.2033      2.00000
    350       0.2141      2.00000
    351       0.2371      2.00000
    352       0.2383      2.00000
    353       0.2859      2.00000
    354       0.3115      2.00000
    355       0.3250      2.00000
    356       0.3341      2.00000
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    358       0.4307      2.00000
    359       0.4329      2.00000
    360       0.4414      2.00000
    361       0.4682      2.00000
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    364       0.5036      2.00000
    365       0.5307      2.00000
    366       0.5719      2.00000
    367       0.8382      2.00000
    368       0.8673      2.00000
    369       0.9110      2.00000
    370       0.9170      2.00000
    371       0.9444      2.00000
    372       0.9671      2.00000
    373       0.9883      2.00000
    374       1.0345      2.00000
    375       1.0704      2.00000
    376       1.0741      2.00000
    377       1.0896      2.00000
    378       1.0935      2.00000
    379       1.0989      2.00000
    380       1.1486      2.00000
    381       1.1548      2.00000
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    395       1.3199      2.00000
    396       1.3316      2.00000
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    399       1.3486      2.00000
    400       1.3791      2.00000
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    405       1.4349      2.00000
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    421       1.6185      2.00000
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    432       1.8174      2.00000
    433       7.6190      0.00000
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    450       8.7486      0.00000
    451       8.7558      0.00000
    452       8.7570      0.00000
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    454       8.8402      0.00000
    455       8.8632      0.00000
    456       8.8756      0.00000
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    459       8.9053      0.00000
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    496       9.4508      0.00000
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    500       9.4900      0.00000
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    520       9.8591      0.00000
    521       9.8821      0.00000
    522       9.8999      0.00000

 k-point     3 :       0.0000    0.5000    0.0000
  band No.  band energies     occupation 
      1     -36.0558      2.00000
      2     -36.0557      2.00000
      3     -36.0248      2.00000
      4     -36.0246      2.00000
      5     -36.0104      2.00000
      6     -36.0102      2.00000
      7     -35.9835      2.00000
      8     -35.9830      2.00000
      9     -35.9556      2.00000
     10     -35.9551      2.00000
     11     -35.9125      2.00000
     12     -35.9121      2.00000
     13     -35.8194      2.00000
     14     -35.8189      2.00000
     15     -35.7783      2.00000
     16     -35.7777      2.00000
     17     -35.7732      2.00000
     18     -35.7726      2.00000
     19     -35.7433      2.00000
     20     -35.7427      2.00000
     21     -35.7407      2.00000
     22     -35.7403      2.00000
     23     -35.7304      2.00000
     24     -35.7301      2.00000
     25     -35.7238      2.00000
     26     -35.7233      2.00000
     27     -35.7076      2.00000
     28     -35.7064      2.00000
     29     -35.7059      2.00000
     30     -35.7043      2.00000
     31     -18.3389      2.00000
     32     -18.3248      2.00000
     33     -18.2995      2.00000
     34     -18.2931      2.00000
     35     -18.2865      2.00000
     36     -18.2780      2.00000
     37     -18.2659      2.00000
     38     -18.2584      2.00000
     39     -18.2378      2.00000
     40     -18.2000      2.00000
     41     -18.1959      2.00000
     42     -18.1900      2.00000
     43     -18.1605      2.00000
     44     -18.1490      2.00000
     45     -18.1387      2.00000
     46     -18.1358      2.00000
     47     -18.1076      2.00000
     48     -18.0410      2.00000
     49     -17.4158      2.00000
     50     -17.3999      2.00000
     51     -17.3765      2.00000
     52     -17.3665      2.00000
     53     -17.3481      2.00000
     54     -17.3458      2.00000
     55     -17.2674      2.00000
     56     -17.2518      2.00000
     57     -17.2432      2.00000
     58     -17.2398      2.00000
     59     -17.2227      2.00000
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    136     -16.6101      2.00000
    137     -16.5975      2.00000
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    140     -15.4940      2.00000
    141     -15.4470      2.00000
    142     -15.4345      2.00000
    143     -15.4171      2.00000
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    196     -14.7090      2.00000
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    198     -14.6436      2.00000
    199      -5.1909      2.00000
    200      -5.1364      2.00000
    201      -5.0838      2.00000
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    216      -4.7359      2.00000
    217      -3.3324      2.00000
    218      -3.3124      2.00000
    219      -3.2403      2.00000
    220      -3.2237      2.00000
    221      -3.2006      2.00000
    222      -3.1914      2.00000
    223      -3.1839      2.00000
    224      -2.9999      2.00000
    225      -2.9856      2.00000
    226      -2.9779      2.00000
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    230      -2.9180      2.00000
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    234      -2.8705      2.00000
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    236      -2.8482      2.00000
    237      -2.8344      2.00000
    238      -2.8265      2.00000
    239      -2.8237      2.00000
    240      -2.8088      2.00000
    241      -2.7849      2.00000
    242      -2.7660      2.00000
    243      -2.7555      2.00000
    244      -2.6750      2.00000
    245      -2.6590      2.00000
    246      -2.6478      2.00000
    247      -2.6378      2.00000
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    250      -2.6102      2.00000
    251      -2.5962      2.00000
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    254      -2.5474      2.00000
    255      -2.5021      2.00000
    256      -2.4723      2.00000
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    264      -2.3793      2.00000
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    274      -2.1246      2.00000
    275      -1.8763      2.00000
    276      -1.7247      2.00000
    277      -1.0720      2.00000
    278      -1.0108      2.00000
    279      -0.9912      2.00000
    280      -0.9874      2.00000
    281      -0.9835      2.00000
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    300      -0.5520      2.00000
    301      -0.5506      2.00000
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    305      -0.4940      2.00000
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    310      -0.4535      2.00000
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    313      -0.4099      2.00000
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    315      -0.3974      2.00000
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    327      -0.2186      2.00000
    328      -0.2024      2.00000
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    330      -0.1622      2.00000
    331      -0.1026      2.00000
    332      -0.0963      2.00000
    333      -0.0589      2.00000
    334      -0.0528      2.00000
    335      -0.0384      2.00000
    336      -0.0285      2.00000
    337       0.0253      2.00000
    338       0.0562      2.00000
    339       0.0648      2.00000
    340       0.0899      2.00000
    341       0.1105      2.00000
    342       0.1160      2.00000
    343       0.1412      2.00000
    344       0.1545      2.00000
    345       0.1658      2.00000
    346       0.1678      2.00000
    347       0.1784      2.00000
    348       0.1897      2.00000
    349       0.2150      2.00000
    350       0.2208      2.00000
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    352       0.2350      2.00000
    353       0.2601      2.00000
    354       0.2964      2.00000
    355       0.3127      2.00000
    356       0.3320      2.00000
    357       0.3339      2.00000
    358       0.4146      2.00000
    359       0.4406      2.00000
    360       0.4439      2.00000
    361       0.4702      2.00000
    362       0.4941      2.00000
    363       0.5109      2.00000
    364       0.5111      2.00000
    365       0.5223      2.00000
    366       0.5710      2.00000
    367       0.8343      2.00000
    368       0.8715      2.00000
    369       0.9247      2.00000
    370       0.9280      2.00000
    371       0.9386      2.00000
    372       0.9482      2.00000
    373       0.9904      2.00000
    374       1.0423      2.00000
    375       1.0653      2.00000
    376       1.0759      2.00000
    377       1.0957      2.00000
    378       1.0972      2.00000
    379       1.1463      2.00000
    380       1.1497      2.00000
    381       1.1679      2.00000
    382       1.1717      2.00000
    383       1.1755      2.00000
    384       1.1867      2.00000
    385       1.2101      2.00000
    386       1.2105      2.00000
    387       1.2251      2.00000
    388       1.2286      2.00000
    389       1.2408      2.00000
    390       1.2454      2.00000
    391       1.2512      2.00000
    392       1.2660      2.00000
    393       1.2882      2.00000
    394       1.2897      2.00000
    395       1.3038      2.00000
    396       1.3143      2.00000
    397       1.3379      2.00000
    398       1.3418      2.00000
    399       1.3521      2.00000
    400       1.3697      2.00000
    401       1.3777      2.00000
    402       1.3919      2.00000
    403       1.4070      2.00000
    404       1.4221      2.00000
    405       1.4369      2.00000
    406       1.4433      2.00000
    407       1.4734      2.00000
    408       1.4769      2.00000
    409       1.4933      2.00000
    410       1.4950      2.00000
    411       1.5183      2.00000
    412       1.5192      2.00000
    413       1.5402      2.00000
    414       1.5541      2.00000
    415       1.5548      2.00000
    416       1.5585      2.00000
    417       1.5716      2.00000
    418       1.5828      2.00000
    419       1.5925      2.00000
    420       1.6056      2.00000
    421       1.6228      2.00000
    422       1.6337      2.00000
    423       1.6482      2.00000
    424       1.6665      2.00000
    425       1.6695      2.00000
    426       1.7338      2.00000
    427       1.7785      2.00000
    428       1.7880      2.00000
    429       1.8001      2.00000
    430       1.8012      2.00000
    431       1.8169      2.00000
    432       1.8201      2.00000
    433       7.6231      0.00000
    434       8.1056      0.00000
    435       8.1363      0.00000
    436       8.1731      0.00000
    437       8.1853      0.00000
    438       8.3985      0.00000
    439       8.4383      0.00000
    440       8.4522      0.00000
    441       8.4691      0.00000
    442       8.4822      0.00000
    443       8.5031      0.00000
    444       8.5550      0.00000
    445       8.5552      0.00000
    446       8.5965      0.00000
    447       8.6146      0.00000
    448       8.6371      0.00000
    449       8.6759      0.00000
    450       8.7561      0.00000
    451       8.7709      0.00000
    452       8.7821      0.00000
    453       8.8262      0.00000
    454       8.8420      0.00000
    455       8.8743      0.00000
    456       8.8801      0.00000
    457       8.8955      0.00000
    458       8.9123      0.00000
    459       8.9183      0.00000
    460       8.9396      0.00000
    461       8.9457      0.00000
    462       8.9628      0.00000
    463       8.9696      0.00000
    464       9.0077      0.00000
    465       9.0271      0.00000
    466       9.0623      0.00000
    467       9.0925      0.00000
    468       9.0956      0.00000
    469       9.1280      0.00000
    470       9.1441      0.00000
    471       9.1482      0.00000
    472       9.1575      0.00000
    473       9.1645      0.00000
    474       9.1834      0.00000
    475       9.2234      0.00000
    476       9.2307      0.00000
    477       9.2333      0.00000
    478       9.2484      0.00000
    479       9.2505      0.00000
    480       9.2753      0.00000
    481       9.3108      0.00000
    482       9.3271      0.00000
    483       9.3285      0.00000
    484       9.3486      0.00000
    485       9.3593      0.00000
    486       9.3650      0.00000
    487       9.3695      0.00000
    488       9.3766      0.00000
    489       9.3791      0.00000
    490       9.4009      0.00000
    491       9.4068      0.00000
    492       9.4192      0.00000
    493       9.4245      0.00000
    494       9.4350      0.00000
    495       9.4399      0.00000
    496       9.4529      0.00000
    497       9.4561      0.00000
    498       9.4623      0.00000
    499       9.4674      0.00000
    500       9.4825      0.00000
    501       9.4888      0.00000
    502       9.5014      0.00000
    503       9.5189      0.00000
    504       9.5446      0.00000
    505       9.5749      0.00000
    506       9.5781      0.00000
    507       9.5941      0.00000
    508       9.5968      0.00000
    509       9.6381      0.00000
    510       9.6461      0.00000
    511       9.6701      0.00000
    512       9.6708      0.00000
    513       9.6932      0.00000
    514       9.7025      0.00000
    515       9.7505      0.00000
    516       9.7628      0.00000
    517       9.7652      0.00000
    518       9.7924      0.00000
    519       9.8067      0.00000
    520       9.8532      0.00000
    521       9.8796      0.00000
    522       9.9328      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
 12.379 -15.078   0.026  -0.067  -0.040  -0.033   0.085   0.050
-15.078  18.385  -0.033   0.085   0.051   0.042  -0.108  -0.064
  0.026  -0.033  -8.573   0.029   0.019  10.317  -0.039  -0.026
 -0.067   0.085   0.029  -8.651  -0.051  -0.039  10.421   0.068
 -0.040   0.051   0.019  -0.051  -8.595  -0.026   0.068  10.347
 -0.033   0.042  10.317  -0.039  -0.026 -12.266   0.053   0.034
  0.085  -0.108  -0.039  10.421   0.068   0.053 -12.405  -0.091
  0.050  -0.064  -0.026   0.068  10.347   0.034  -0.091 -12.306
 total augmentation occupancy for first ion, spin component:           1
  2.921   0.523  -0.098   0.257   0.156  -0.042   0.113   0.068
  0.523   0.139  -0.092   0.238   0.143  -0.023   0.062   0.037
 -0.098  -0.092   2.213  -0.047  -0.040   0.267  -0.042  -0.029
  0.257   0.238  -0.047   2.392   0.108  -0.042   0.384   0.076
  0.156   0.143  -0.040   0.108   2.251  -0.029   0.076   0.298
 -0.042  -0.023   0.267  -0.042  -0.029   0.037  -0.013  -0.008
  0.113   0.062  -0.042   0.384   0.076  -0.013   0.072   0.023
  0.068   0.037  -0.029   0.076   0.298  -0.008   0.023   0.046


------------------------ 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    0.44: real time    0.44
    STRESS:  cpu time    1.33: real time    1.33
    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  3158.96112  3158.96112  3158.96112
  Ewald  -16837.13478-16850.84304-15853.69526    -8.45318     3.03392   -78.75647
  Hartree  5617.81080  5612.51944  6060.09847    -2.58446    -4.15490   -18.00049
  E(xc)   -4053.18888 -4053.24215 -4048.54626    -0.00845     0.00266    -0.24645
  Local   -2041.34486 -2029.31998 -3388.95271    10.20923     1.90897    79.05650
  n-local -2179.91313 -2181.34326 -2195.51087    -0.25187     0.54281    -0.87688
  augment  1163.82491  1164.44585  1164.12121     0.04543    -0.07295     1.24000
  Kinetic 15124.73178 15134.67737 15057.74257     1.34548    -2.09495    19.77277
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total     -46.25303   -44.14464   -45.78174     0.30219    -0.83443     2.18899
  in kB     -45.22959   -43.16786   -44.76873     0.29550    -0.81597     2.14055
  external pressure =      -44.39 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
 -----------------------------------------------------------------------------------------------
   0.843E+02 -.163E+01 0.998E+02   -.101E+03 0.123E+02 -.127E+03   0.162E+02 -.106E+02 0.273E+02   -.129E-03 -.557E-03 0.642E-03
   0.837E+02 -.170E+01 0.931E+02   -.989E+02 0.129E+02 -.121E+03   0.152E+02 -.112E+02 0.278E+02   0.731E-05 -.150E-04 -.178E-03
   0.936E+02 0.614E+01 0.111E+03   -.111E+03 0.348E+01 -.138E+03   0.172E+02 -.963E+01 0.270E+02   -.736E-04 0.146E-04 0.272E-04
   -.936E+02 -.612E+01 -.111E+03   0.111E+03 -.350E+01 0.138E+03   -.172E+02 0.963E+01 -.270E+02   0.779E-04 -.114E-04 -.181E-04
   -.837E+02 0.172E+01 -.930E+02   0.989E+02 -.129E+02 0.121E+03   -.152E+02 0.112E+02 -.278E+02   -.676E-05 0.147E-04 0.181E-03
   -.843E+02 0.159E+01 -.998E+02   0.101E+03 -.123E+02 0.127E+03   -.162E+02 0.106E+02 -.273E+02   0.126E-03 0.560E-03 -.655E-03
   -.448E+02 0.791E+02 0.101E+03   0.453E+02 -.999E+02 -.128E+03   -.460E+00 0.208E+02 0.270E+02   -.791E-03 0.104E-03 -.265E-03
   -.401E+02 0.756E+02 0.914E+02   0.384E+02 -.950E+02 -.119E+03   0.173E+01 0.194E+02 0.274E+02   0.263E-04 -.538E-04 -.174E-03
   -.516E+02 0.795E+02 0.112E+03   0.532E+02 -.999E+02 -.139E+03   -.161E+01 0.204E+02 0.267E+02   0.992E-05 0.269E-05 0.116E-03
   0.516E+02 -.795E+02 -.112E+03   -.532E+02 0.999E+02 0.139E+03   0.162E+01 -.204E+02 -.267E+02   -.179E-04 -.639E-05 -.115E-03
   0.401E+02 -.756E+02 -.914E+02   -.384E+02 0.950E+02 0.119E+03   -.173E+01 -.194E+02 -.274E+02   -.191E-04 0.553E-04 0.182E-03
   0.449E+02 -.791E+02 -.101E+03   -.453E+02 0.999E+02 0.128E+03   0.460E+00 -.208E+02 -.270E+02   0.800E-03 -.104E-03 0.274E-03
   -.395E+02 -.772E+02 0.100E+03   0.563E+02 0.865E+02 -.128E+03   -.168E+02 -.939E+01 0.277E+02   -.620E-04 -.200E-03 0.313E-03
   -.426E+02 -.715E+02 0.925E+02   0.597E+02 0.794E+02 -.120E+03   -.171E+02 -.796E+01 0.278E+02   -.285E-04 0.478E-04 -.173E-03
   -.408E+02 -.826E+02 0.112E+03   0.573E+02 0.931E+02 -.139E+03   -.165E+02 -.105E+02 0.271E+02   -.388E-04 -.103E-04 0.554E-04
   0.408E+02 0.826E+02 -.112E+03   -.573E+02 -.930E+02 0.139E+03   0.165E+02 0.105E+02 -.271E+02   0.394E-04 0.635E-05 -.542E-04
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   0.229E+02 -.207E+01 -.639E+02   -.258E+02 0.222E+01 0.706E+02   0.312E+01 -.238E+00 -.696E+01   -.639E-04 0.271E-04 -.810E-04
   -.227E+02 0.205E+01 0.638E+02   0.257E+02 -.220E+01 -.705E+02   -.310E+01 0.236E+00 0.694E+01   0.613E-04 -.266E-04 0.834E-04
   0.496E+00 -.310E+00 0.707E+02   -.545E+00 0.344E+00 -.786E+02   0.489E-01 -.341E-01 0.789E+01   -.468E-05 -.126E-06 -.330E-04
   -.747E+00 0.102E+01 -.726E+02   0.754E+00 -.113E+01 0.807E+02   -.617E-01 0.131E+00 -.792E+01   -.238E-05 0.786E-05 -.466E-04
 -----------------------------------------------------------------------------------------------
   0.340E-01 -.250E-01 0.112E-01   0.343E-12 0.443E-12 0.398E-12   -.339E-01 0.252E-01 -.103E-01   -.271E-04 0.239E-04 0.267E-04
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      2.89441      0.71781      0.44892        -0.131768      0.074516     -0.181581
      2.95540      0.75177      7.35031        -0.001352      0.001519      0.004172
      2.87808      0.70146     14.28577         0.008362     -0.001710      0.008764
      1.89903      7.57073      6.44906        -0.008304      0.001469     -0.011428
      1.82280      7.52101     13.38421         0.000052     -0.001758     -0.004659
      1.88294      7.55469     20.28538         0.134605     -0.075362      0.185733
      7.53873      2.09322      0.49809         0.017187      0.072220     -0.032957
      7.44223      2.16373      7.36850        -0.001178      0.004447     -0.000467
      7.59465      2.08823     14.33514        -0.000014      0.002446      0.006822
     -2.81698      6.18417      6.39951         0.001233     -0.002718     -0.008147
     -2.66463      6.10874     13.36611         0.001303     -0.005217     -0.001343
     -2.76178      6.17941     20.23639        -0.017982     -0.073870      0.030481
      3.92898      5.40680      0.45915         0.039314     -0.024472     -0.039664
      3.93260      5.34816      7.36435         0.004744     -0.006453      0.000648
      3.93286      5.47077     14.31035         0.004736     -0.007477      0.015149
      0.84476      2.80150      6.42427        -0.004953      0.007710     -0.016269
      0.84520      2.92421     13.37025        -0.004171      0.006539     -0.001885
      0.84829      2.86554     20.27528        -0.039056      0.024991      0.041154
      1.86787      7.54930      3.94609         0.035066      0.028532     -0.075971
      2.00079      7.63059     10.89142        -0.001216     -0.000635      0.003647
      1.96995      7.62033     17.79239        -0.054244     -0.045655     -0.046202
      2.80681      0.65152      2.94193         0.054071      0.046472      0.046280
      2.77691      0.64179      9.84313        -0.000147      0.001065     -0.003288
      2.90995      0.72338     16.78856        -0.034650     -0.029644      0.076908
     -2.68364      6.09457      3.89896         0.031585     -0.048059      0.077349
     -2.77635      6.15787     10.86744         0.003946     -0.001383      0.001459
     -2.67621      6.10340     17.72784        -0.070213      0.000236      0.128950
      7.45346      2.16907      3.00660         0.069364     -0.001355     -0.126314
      7.55452      2.11451      9.86704        -0.004339      0.000254      0.000514
      7.46098      2.17769     16.83563        -0.030518      0.049771     -0.078950
      0.80892      2.87337      3.92552        -0.025466      0.020294     -0.000446
      0.82032      2.76112     10.87310        -0.003924     -0.002111      0.000985
      0.81397      2.77379     17.77166         0.053360      0.081946      0.083223
      3.96340      5.49864      2.96288        -0.052383     -0.081257     -0.082907
      3.95748      5.51156      9.86147         0.003668      0.001069     -0.001692
      3.96856      5.39868     16.80905         0.025747     -0.019433      0.001974
     -0.83681      4.01417      1.73800        -0.020573     -0.038506     -0.052690
     -0.83847      4.01959      8.61717         0.001730      0.004732     -0.001956
     -0.84825      4.03493     15.56056        -0.000279      0.010242      0.018984
      5.62583      4.23760      5.17417        -0.003086     -0.013739     -0.019218
      5.61636      4.25278     12.11728        -0.000813     -0.003332      0.001926
      5.61421      4.25811     18.99650         0.018581      0.037478      0.052828
      1.70986      5.51452      1.74601        -0.064237     -0.018617     -0.032482
      1.70942      5.53008      8.64565        -0.004152     -0.001801      0.000643
      1.71026      5.52350     15.58554        -0.011173     -0.007653      0.000946
      3.06730      2.74893      5.14905         0.010207      0.007702     -0.001907
      3.06845      2.74237     12.08892         0.001989      0.002207     -0.000739
      3.06748      2.75796     18.98856         0.065736      0.018722      0.032876
     -0.84758      6.99067      1.69300        -0.014867      0.021805      0.004412
     -0.87859      6.98271      8.60827        -0.001386     -0.006483     -0.001827
     -0.84288      6.99917     15.53859        -0.001749     -0.035227     -0.007104
      5.62050      1.27325      5.19612         0.002324      0.036744      0.006770
      5.65649      1.28990     12.12626         0.000914      0.004832      0.001472
      5.62469      1.28152     19.04132         0.015309     -0.019066     -0.004458
      5.00764      1.04213      1.76515        -0.001625     -0.018131     -0.073969
      5.02248      1.01506      8.73549        -0.000182      0.005723      0.000418
      5.04800      1.03617     15.52318        -0.012926      0.009071     -0.005737
     -0.27055      7.23643      5.21092         0.014859     -0.010005      0.005828
     -0.24467      7.25741     11.99943         0.002512     -0.004219     -0.000122
     -0.23058      7.23014     18.96980         0.002717      0.018921      0.073406
      6.15963      3.84584      1.66631        -0.004245     -0.088358      0.031540
      6.15211      3.85399      8.69201         0.001063     -0.001909     -0.004665
      6.15096      3.82113     15.47960        -0.006147      0.011739      0.012405
     -1.37349      4.45115      5.25497         0.007943     -0.011353     -0.012589
     -1.37420      4.41849     12.04283        -0.000969      0.001657      0.004737
     -1.38242      4.42682     19.06835         0.005307      0.088061     -0.031542
      3.17905      3.41369      1.78238        -0.025125     -0.018864     -0.020386
      3.14464      3.40298      8.72832         0.003928      0.001400      0.001049
      3.15670      3.40479     15.53126         0.008847      0.003277      0.011931
      1.62072      4.86752      5.20319        -0.009371     -0.004295     -0.012532
      1.63317      4.86951     12.00639        -0.003587     -0.001911     -0.000763
      1.59823      4.85874     18.95220         0.025802      0.019454      0.020782
      0.01250      0.01445      1.60049         0.169423     -0.068789     -0.207380
      9.54514      0.00264      8.26730         0.002466      0.000484      0.004365
     -4.75182      8.26013     15.79821        -0.006362     -0.000510     -0.117080
      9.52934      0.01206      4.93656         0.006036      0.000796      0.116363
     -4.76730      8.26985     12.46704        -0.002476     -0.000449     -0.005061
     -4.78806      8.25827     19.13425        -0.149655      0.066656      0.165222
      1.19916      2.12507      1.75656         0.037596     -0.023955      0.046066
      1.18231      2.04408      8.64448         0.002872     -0.001374      0.001402
      1.19869      2.07085     15.53666         0.029296     -0.026718      0.001040
      3.57867      6.20144      5.19789        -0.028369      0.026314     -0.000485
      3.59542      6.22846     12.09012        -0.002927      0.001293     -0.001271
      3.57817      6.14718     18.97801        -0.038277      0.023900     -0.047238
      2.36557      8.26304      1.75198         0.045570      0.007954      0.008017
      7.18594      0.00708      8.65652        -0.002781     -0.004521     -0.005067
      2.39920      8.26336     15.55519        -0.020226     -0.024719      0.028622
      2.37825      0.00905      5.17944         0.020506      0.024729     -0.028363
     -2.40809      8.26527     12.07801         0.002472      0.004817      0.005613
      2.41159      0.00941     18.98269        -0.045824     -0.007824     -0.009163
     -3.57469      6.16580      1.75160         0.036699      0.093429      0.008970
      5.95198      6.23216      8.64089        -0.001828      0.003836      0.004397
     -3.56732      6.18210     15.53219        -0.000248      0.030509     -0.015868
      8.34483      2.09021      5.20234        -0.000029     -0.030376      0.015886
     -1.17412      2.04034     12.09371         0.001508     -0.004125     -0.004368
     -1.20028      2.10722     18.98279        -0.036256     -0.094239     -0.008102
      0.02615      5.52010      6.92731         0.015950      0.015902      0.004947
      0.02321      5.51928     13.81207         0.006369      0.013058     -0.000828
      0.02903      5.49852      0.00925         0.018294      0.088800      0.005349
      4.75449      2.75310      6.92264        -0.006270     -0.013129      0.000767
      4.75151      2.75250     13.80710        -0.015952     -0.015780     -0.003707
      4.74836      2.77378     20.72536        -0.018485     -0.088821     -0.005487
      4.83233      2.76943      3.47284        -0.054873     -0.091993      0.014477
      4.79937      2.76635     10.40343        -0.001171     -0.003564      0.001661
      4.80632      2.76430     17.27481        -0.045842     -0.086842     -0.013083
     -0.02908      5.50805      3.45971         0.045438      0.086584      0.012300
     -0.02156      5.50621     10.33118         0.001234      0.003331     -0.002083
     -0.05485      5.50313     17.26179         0.055153      0.092635     -0.014096
      3.66101      0.24758      1.71114         0.083758     -0.124908      0.245913
      3.66726      0.24442      8.63436        -0.000129     -0.000739     -0.005065
      3.69370      0.25623     15.53265        -0.025375      0.025116      0.051444
      1.08390      8.01622      5.20190         0.021924     -0.025185     -0.049933
      1.11059      8.02816     12.10026         0.000470     -0.000431      0.004805
      1.11613      8.02469     19.02333        -0.086818      0.122838     -0.248332
      7.50347      3.04729      1.71971        -0.033502     -0.029749      0.099809
      7.49605      3.05961      8.63487         0.004570      0.003097      0.012007
      7.50798      3.04993     15.55002         0.001945     -0.023462     -0.050768
     -2.73041      5.22245      5.18457        -0.002686      0.025936      0.053042
     -2.71818      5.21281     12.09972        -0.004920     -0.001743     -0.012243
     -2.72633      5.22519     19.01481         0.036392      0.034396     -0.100091
      3.16029      4.97549      1.73536         0.054747      0.034451      0.172065
      3.15310      4.96351      8.65057        -0.001362      0.004174      0.002460
      3.15515      4.96675     15.55808        -0.014817      0.003714     -0.041197
      1.62232      3.30551      5.17645         0.016020     -0.003630      0.041521
      1.62473      3.30895     12.08404         0.001707     -0.002811     -0.000751
      1.61711      3.29697     18.99920        -0.058060     -0.036753     -0.173561
      9.51959      0.02928      3.95922         0.054391     -0.026324     -0.106292
     -4.76084      8.26546     13.44498         0.000001     -0.000088      0.005931
      9.14260      0.01829     20.03236         0.124915     -0.084575     -0.171393
     -4.36692      8.25457      0.70082        -0.143322      0.085526      0.213736
      9.53873      0.00697      7.28935        -0.000072      0.000072     -0.005201
     -4.74216      8.24282     16.77553        -0.054551      0.026556      0.107049
 -----------------------------------------------------------------------------------
    total drift:                                0.000035      0.000295      0.000893


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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -934.53739998 eV

  energy  without entropy=     -934.53739998  energy(sigma->0) =     -934.53739998
 
 d Force = 0.1329450E-01[-0.907E-03, 0.275E-01]  d Energy = 0.1316903E-01 0.125E-03
 d Force = 0.1173578E+01[ 0.100E+01, 0.134E+01]  d Ewald  = 0.1173116E+01 0.462E-03


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


    POTLOK:  cpu time    0.04: real time    0.04


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


 stress matrix after NEB project (eV)
    -46.25303      0.30219      2.18899
      0.30219    -44.14464     -0.83443
      2.18899     -0.83443    -45.78174
  FORCES: max atom, RMS     0.290336    0.087874
  FORCE total and by dimension    1.009590    0.248332
  Stress total and by dimension   78.709711   46.253031


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


    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   :      61337.90 KBytes
  max/ min on nodes  :       5753.50       4783.66

    ORTHCH:  cpu time    0.24: real time    0.25
     LOOP+:  cpu time   16.51: real time   16.60


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


    POTLOK:  cpu time    0.03: real time    0.03
    SETDIJ:  cpu time    0.01: real time    0.01
     EDDAV:  cpu time    1.78: real time    1.79
       DOS:  cpu time    0.00: real time    0.00
    CHARGE:  cpu time    0.04: real time    0.04
    MIXING:  cpu time    0.00: real time    0.00
    --------------------------------------------
      LOOP:  cpu time    1.87: real time    1.88

 eigenvalue-minimisations  :  4320
 total energy-change (2. order) : 0.7410042E-02  (-0.6064136E+00)
 number of electron     864.0000002 magnetization 
 augmentation part      122.8646975 magnetization 

 Broyden mixing:
  rms(total) = 0.10122E+00    rms(broyden)= 0.10103E+00
  rms(prec ) = 0.10241E+00
  weight for this iteration     100.00

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      3158.96111844
  Ewald energy   TEWEN  =    -49540.24805739
  -Hartree energ DENC   =    -17290.93786084
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      3631.60766813
  PAW double counting   =    101762.96058407  -101759.19828780
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -8040.36143762
  atomic energy  EATOM  =     67142.68628395
  ---------------------------------------------------
  free energy    TOTEN  =      -934.52998906 eV

  energy without entropy =     -934.52998906  energy(sigma->0) =     -934.52998906


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




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

 eigenvalue-minimisations  :  4176
 total energy-change (2. order) :-0.1577072E-01  (-0.2047799E-01)
 number of electron     864.0000002 magnetization 
 augmentation part      122.8635355 magnetization 

 Broyden mixing:
  rms(total) = 0.34300E-01    rms(broyden)= 0.34233E-01
  rms(prec ) = 0.35797E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.1615
  1.1615

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      3158.96111844
  Ewald energy   TEWEN  =    -49540.24805739
  -Hartree energ DENC   =    -17291.13703040
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      3631.61854248
  PAW double counting   =    101770.04643774  -101766.29793260
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -8040.17512200
  atomic energy  EATOM  =     67142.68628395
  ---------------------------------------------------
  free energy    TOTEN  =      -934.54575978 eV

  energy without entropy =     -934.54575978  energy(sigma->0) =     -934.54575978


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




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

 eigenvalue-minimisations  :  4705
 total energy-change (2. order) : 0.2251856E-02  (-0.7335207E-03)
 number of electron     864.0000002 magnetization 
 augmentation part      122.8625159 magnetization 

 Broyden mixing:
  rms(total) = 0.17681E-01    rms(broyden)= 0.17665E-01
  rms(prec ) = 0.18590E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.5325
  1.0029  2.0621

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      3158.96111844
  Ewald energy   TEWEN  =    -49540.24805739
  -Hartree energ DENC   =    -17291.30253674
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      3631.62700773
  PAW double counting   =    101768.98246101  -101765.23782946
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -8040.01195547
  atomic energy  EATOM  =     67142.68628395
  ---------------------------------------------------
  free energy    TOTEN  =      -934.54350793 eV

  energy without entropy =     -934.54350793  energy(sigma->0) =     -934.54350793


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




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


    POTLOK:  cpu time    0.03: real time    0.03
    SETDIJ:  cpu time    0.01: real time    0.01
    EDDIAG:  cpu time    0.34: real time    0.34
  RMM-DIIS:  cpu time    0.82: real time    0.83
    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  :  4578
 total energy-change (2. order) : 0.5075533E-03  (-0.2505582E-03)
 number of electron     864.0000002 magnetization 
 augmentation part      122.8618295 magnetization 

 Broyden mixing:
  rms(total) = 0.44772E-02    rms(broyden)= 0.44691E-02
  rms(prec ) = 0.48753E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.4602
  2.3269  1.0268  1.0268

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      3158.96111844
  Ewald energy   TEWEN  =    -49540.24805739
  -Hartree energ DENC   =    -17291.39799734
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      3631.63000152
  PAW double counting   =    101766.17795963  -101762.43162830
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -8039.92068088
  atomic energy  EATOM  =     67142.68628395
  ---------------------------------------------------
  free energy    TOTEN  =      -934.54300037 eV

  energy without entropy =     -934.54300037  energy(sigma->0) =     -934.54300037


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




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

 eigenvalue-minimisations  :  7006
 total energy-change (2. order) : 0.3367403E-04  (-0.3847510E-04)
 number of electron     864.0000002 magnetization 
 augmentation part      122.8613143 magnetization 

 Broyden mixing:
  rms(total) = 0.23016E-02    rms(broyden)= 0.22998E-02
  rms(prec ) = 0.25286E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.4511
  2.4670  0.9438  1.1967  1.1967

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      3158.96111844
  Ewald energy   TEWEN  =    -49540.24805739
  -Hartree energ DENC   =    -17291.42073468
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      3631.63035389
  PAW double counting   =    101765.32305342  -101761.57336225
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -8039.90162208
  atomic energy  EATOM  =     67142.68628395
  ---------------------------------------------------
  free energy    TOTEN  =      -934.54296670 eV

  energy without entropy =     -934.54296670  energy(sigma->0) =     -934.54296670


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




----------------------------------------- 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    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  :  7087
 total energy-change (2. order) : 0.3775771E-05  (-0.9859407E-05)
 number of electron     864.0000002 magnetization 
 augmentation part      122.8610445 magnetization 

 Broyden mixing:
  rms(total) = 0.97699E-03    rms(broyden)= 0.97652E-03
  rms(prec ) = 0.11301E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.4766
  2.5102  1.8778  0.9701  0.9701  1.0548

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      3158.96111844
  Ewald energy   TEWEN  =    -49540.24805739
  -Hartree energ DENC   =    -17291.43413557
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      3631.63061855
  PAW double counting   =    101764.91354804  -101761.15893433
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -8039.89340462
  atomic energy  EATOM  =     67142.68628395
  ---------------------------------------------------
  free energy    TOTEN  =      -934.54296292 eV

  energy without entropy =     -934.54296292  energy(sigma->0) =     -934.54296292


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




----------------------------------------- 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    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  :  7017
 total energy-change (2. order) :-0.5872280E-06  (-0.4145595E-05)
 number of electron     864.0000002 magnetization 
 augmentation part      122.8609239 magnetization 

 Broyden mixing:
  rms(total) = 0.42298E-03    rms(broyden)= 0.42262E-03
  rms(prec ) = 0.51169E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.5359
  2.7622  1.9221  1.5297  1.0938  0.9537  0.9537

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      3158.96111844
  Ewald energy   TEWEN  =    -49540.24805739
  -Hartree energ DENC   =    -17291.44474089
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      3631.63091084
  PAW double counting   =    101764.74122347  -101760.98220187
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -8039.88750006
  atomic energy  EATOM  =     67142.68628395
  ---------------------------------------------------
  free energy    TOTEN  =      -934.54296351 eV

  energy without entropy =     -934.54296351  energy(sigma->0) =     -934.54296351


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




----------------------------------------- Iteration    8(   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    1.09: real time    1.09
    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    1.63: real time    1.64

 eigenvalue-minimisations  :  5846
 total energy-change (2. order) :-0.8433708E-06  (-0.1763411E-05)
 number of electron     864.0000002 magnetization 
 augmentation part      122.8608729 magnetization 

 Broyden mixing:
  rms(total) = 0.18938E-03    rms(broyden)= 0.18915E-03
  rms(prec ) = 0.22816E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.6305
  3.2411  2.3785  1.6298  0.9879  1.0152  1.0805  1.0805

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      3158.96111844
  Ewald energy   TEWEN  =    -49540.24805739
  -Hartree energ DENC   =    -17291.45189322
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      3631.63114153
  PAW double counting   =    101764.67452540  -101760.91296258
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -8039.88312049
  atomic energy  EATOM  =     67142.68628395
  ---------------------------------------------------
  free energy    TOTEN  =      -934.54296435 eV

  energy without entropy =     -934.54296435  energy(sigma->0) =     -934.54296435


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




----------------------------------------- Iteration    8(   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    0.74: real time    0.74
    ORTHCH:  cpu time    0.12: real time    0.12
       DOS:  cpu time    0.00: real time    0.00
    --------------------------------------------
      LOOP:  cpu time    1.24: real time    1.24

 eigenvalue-minimisations  :  3658
 total energy-change (2. order) :-0.2869929E-06  (-0.5488068E-06)
 number of electron     864.0000002 magnetization 
 augmentation part      122.8608729 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      3158.96111844
  Ewald energy   TEWEN  =    -49540.24805739
  -Hartree energ DENC   =    -17291.45465317
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      3631.63120225
  PAW double counting   =    101764.65120935  -101760.88842090
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -8039.88164717
  atomic energy  EATOM  =     67142.68628395
  ---------------------------------------------------
  free energy    TOTEN  =      -934.54296464 eV

  energy without entropy =     -934.54296464  energy(sigma->0) =     -934.54296464


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




 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 -71.4251       2 -71.4661       3 -71.4950       4 -71.4958       5 -71.4656
       6 -71.4246       7 -71.4887       8 -71.4824       9 -71.5089      10 -71.5101
      11 -71.4825      12 -71.4891      13 -71.4715      14 -71.4667      15 -71.5035
      16 -71.5036      17 -71.4666      18 -71.4715      19 -71.4512      20 -71.4864
      21 -71.4338      22 -71.4339      23 -71.4867      24 -71.4508      25 -71.5261
      26 -71.5049      27 -71.5778      28 -71.5774      29 -71.5045      30 -71.5259
      31 -71.5013      32 -71.4999      33 -71.5668      34 -71.5668      35 -71.5006
      36 -71.5007      37 -71.7580      38 -71.7453      39 -71.7328      40 -71.7326
      41 -71.7453      42 -71.7570      43 -71.7181      44 -71.7391      45 -71.7011
      46 -71.7013      47 -71.7393      48 -71.7175      49 -71.6843      50 -71.7343
      51 -71.6872      52 -71.6872      53 -71.7339      54 -71.6835      55 -71.6644
      56 -71.6976      57 -71.6824      58 -71.6833      59 -71.6978      60 -71.6647
      61 -71.7733      62 -71.7098      63 -71.7182      64 -71.7186      65 -71.7095
      66 -71.7735      67 -71.7144      68 -71.6997      69 -71.7027      70 -71.7032
      71 -71.6996      72 -71.7143      73 -71.2846      74 -71.0981      75 -71.1585
      76 -71.1596      77 -71.0979      78 -71.2841      79 -44.6196      80 -44.5954
      81 -44.6358      82 -44.6362      83 -44.5954      84 -44.6193      85 -44.6781
      86 -44.5964      87 -44.6230      88 -44.6240      89 -44.5962      90 -44.6779
      91 -44.6152      92 -44.6147      93 -44.6262      94 -44.6266      95 -44.6141
      96 -44.6145      97 -44.8013      98 -44.9571      99 -44.8640     100 -44.9571
     101 -44.8006     102 -44.8640     103 -44.8358     104 -44.8740     105 -44.9025
     106 -44.9037     107 -44.8745     108 -44.8357     109 -86.5079     110 -86.5448
     111 -86.5279     112 -86.5284     113 -86.5446     114 -86.5077     115 -86.5909
     116 -86.5554     117 -86.5625     118 -86.5630     119 -86.5553     120 -86.5908
     121 -86.5602     122 -86.5486     123 -86.5467     124 -86.5470     125 -86.5484
     126 -86.5600     127 -35.7687     128 -35.7740     129 -36.2866     130 -36.3054
     131 -35.7744     132 -35.7668
 
 
 
 E-fermi :   2.0973     XC(G=0): -10.0059     alpha+bet :-11.5698


 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -36.0640      2.00000
      2     -36.0640      2.00000
      3     -36.0176      2.00000
      4     -36.0165      2.00000
      5     -35.9956      2.00000
      6     -35.9952      2.00000
      7     -35.9799      2.00000
      8     -35.9797      2.00000
      9     -35.9537      2.00000
     10     -35.9536      2.00000
     11     -35.9236      2.00000
     12     -35.9229      2.00000
     13     -35.7973      2.00000
     14     -35.7971      2.00000
     15     -35.7593      2.00000
     16     -35.7589      2.00000
     17     -35.7519      2.00000
     18     -35.7515      2.00000
     19     -35.7482      2.00000
     20     -35.7472      2.00000
     21     -35.7465      2.00000
     22     -35.7457      2.00000
     23     -35.7452      2.00000
     24     -35.7449      2.00000
     25     -35.7372      2.00000
     26     -35.7364      2.00000
     27     -35.7211      2.00000
     28     -35.7200      2.00000
     29     -35.7191      2.00000
     30     -35.7177      2.00000
     31     -18.3223      2.00000
     32     -18.3094      2.00000
     33     -18.3028      2.00000
     34     -18.2989      2.00000
     35     -18.2767      2.00000
     36     -18.2682      2.00000
     37     -18.2641      2.00000
     38     -18.2536      2.00000
     39     -18.2483      2.00000
     40     -18.2159      2.00000
     41     -18.2030      2.00000
     42     -18.1791      2.00000
     43     -18.1748      2.00000
     44     -18.1600      2.00000
     45     -18.1312      2.00000
     46     -18.1296      2.00000
     47     -18.0883      2.00000
     48     -18.0433      2.00000
     49     -17.5655      2.00000
     50     -17.4496      2.00000
     51     -17.4475      2.00000
     52     -17.2960      2.00000
     53     -17.2840      2.00000
     54     -17.2805      2.00000
     55     -17.2477      2.00000
     56     -17.2446      2.00000
     57     -17.2388      2.00000
     58     -17.2341      2.00000
     59     -17.2336      2.00000
     60     -17.2237      2.00000
     61     -17.2068      2.00000
     62     -17.1858      2.00000
     63     -17.1840      2.00000
     64     -17.1783      2.00000
     65     -17.1747      2.00000
     66     -17.1676      2.00000
     67     -17.1620      2.00000
     68     -17.1522      2.00000
     69     -17.1330      2.00000
     70     -17.1129      2.00000
     71     -17.1066      2.00000
     72     -17.0960      2.00000
     73     -17.0895      2.00000
     74     -17.0836      2.00000
     75     -17.0826      2.00000
     76     -17.0802      2.00000
     77     -17.0791      2.00000
     78     -17.0761      2.00000
     79     -17.0737      2.00000
     80     -17.0557      2.00000
     81     -17.0548      2.00000
     82     -17.0456      2.00000
     83     -17.0434      2.00000
     84     -17.0394      2.00000
     85     -17.0345      2.00000
     86     -17.0291      2.00000
     87     -17.0234      2.00000
     88     -17.0077      2.00000
     89     -16.9939      2.00000
     90     -16.9620      2.00000
     91     -16.9596      2.00000
     92     -16.9483      2.00000
     93     -16.9341      2.00000
     94     -16.9236      2.00000
     95     -16.9097      2.00000
     96     -16.9072      2.00000
     97     -16.9024      2.00000
     98     -16.8986      2.00000
     99     -16.8962      2.00000
    100     -16.8921      2.00000
    101     -16.8873      2.00000
    102     -16.8835      2.00000
    103     -16.8825      2.00000
    104     -16.8769      2.00000
    105     -16.8704      2.00000
    106     -16.8701      2.00000
    107     -16.8656      2.00000
    108     -16.8644      2.00000
    109     -16.8580      2.00000
    110     -16.8548      2.00000
    111     -16.8499      2.00000
    112     -16.8481      2.00000
    113     -16.8474      2.00000
    114     -16.8411      2.00000
    115     -16.8367      2.00000
    116     -16.8115      2.00000
    117     -16.8064      2.00000
    118     -16.7928      2.00000
    119     -16.7849      2.00000
    120     -16.7804      2.00000
    121     -16.7780      2.00000
    122     -16.7265      2.00000
    123     -16.7226      2.00000
    124     -16.7039      2.00000
    125     -16.6958      2.00000
    126     -16.6926      2.00000
    127     -16.6874      2.00000
    128     -16.6857      2.00000
    129     -16.6833      2.00000
    130     -16.6749      2.00000
    131     -16.6481      2.00000
    132     -16.6454      2.00000
    133     -16.6298      2.00000
    134     -16.6214      2.00000
    135     -16.6183      2.00000
    136     -16.6156      2.00000
    137     -16.6062      2.00000
    138     -16.5996      2.00000
    139     -15.5858      2.00000
    140     -15.4500      2.00000
    141     -15.4410      2.00000
    142     -15.4291      2.00000
    143     -15.4248      2.00000
    144     -15.3952      2.00000
    145     -15.3904      2.00000
    146     -15.3702      2.00000
    147     -15.3700      2.00000
    148     -15.3639      2.00000
    149     -15.3542      2.00000
    150     -15.3429      2.00000
    151     -15.3288      2.00000
    152     -15.3217      2.00000
    153     -15.3165      2.00000
    154     -15.3131      2.00000
    155     -15.2701      2.00000
    156     -15.2468      2.00000
    157     -15.2434      2.00000
    158     -15.2361      2.00000
    159     -15.2337      2.00000
    160     -15.2288      2.00000
    161     -15.2236      2.00000
    162     -15.2046      2.00000
    163     -15.2044      2.00000
    164     -15.2012      2.00000
    165     -15.1875      2.00000
    166     -15.1850      2.00000
    167     -15.1827      2.00000
    168     -15.1801      2.00000
    169     -15.1725      2.00000
    170     -15.1706      2.00000
    171     -15.1604      2.00000
    172     -15.1546      2.00000
    173     -15.1505      2.00000
    174     -15.1289      2.00000
    175     -15.1142      2.00000
    176     -15.1106      2.00000
    177     -15.0985      2.00000
    178     -15.0938      2.00000
    179     -15.0814      2.00000
    180     -15.0805      2.00000
    181     -15.0751      2.00000
    182     -15.0697      2.00000
    183     -15.0448      2.00000
    184     -15.0445      2.00000
    185     -15.0435      2.00000
    186     -15.0304      2.00000
    187     -15.0184      2.00000
    188     -15.0080      2.00000
    189     -14.9947      2.00000
    190     -14.9706      2.00000
    191     -14.9635      2.00000
    192     -14.9238      2.00000
    193     -14.9209      2.00000
    194     -14.7987      2.00000
    195     -14.7406      2.00000
    196     -14.7181      2.00000
    197     -14.6566      2.00000
    198     -14.6445      2.00000
    199      -5.3267      2.00000
    200      -5.1822      2.00000
    201      -5.1791      2.00000
    202      -5.0128      2.00000
    203      -4.9861      2.00000
    204      -4.9409      2.00000
    205      -4.9365      2.00000
    206      -4.9150      2.00000
    207      -4.9096      2.00000
    208      -4.8909      2.00000
    209      -4.8867      2.00000
    210      -4.8608      2.00000
    211      -4.8378      2.00000
    212      -4.8311      2.00000
    213      -4.8277      2.00000
    214      -4.8221      2.00000
    215      -4.8099      2.00000
    216      -4.8051      2.00000
    217      -3.3091      2.00000
    218      -3.1354      2.00000
    219      -3.0791      2.00000
    220      -3.0743      2.00000
    221      -3.0301      2.00000
    222      -3.0278      2.00000
    223      -3.0234      2.00000
    224      -3.0174      2.00000
    225      -3.0035      2.00000
    226      -2.9945      2.00000
    227      -2.9908      2.00000
    228      -2.9854      2.00000
    229      -2.9825      2.00000
    230      -2.9659      2.00000
    231      -2.9650      2.00000
    232      -2.9397      2.00000
    233      -2.9320      2.00000
    234      -2.9274      2.00000
    235      -2.8663      2.00000
    236      -2.8430      2.00000
    237      -2.8199      2.00000
    238      -2.7931      2.00000
    239      -2.7606      2.00000
    240      -2.7515      2.00000
    241      -2.7513      2.00000
    242      -2.7259      2.00000
    243      -2.6910      2.00000
    244      -2.6551      2.00000
    245      -2.6540      2.00000
    246      -2.6482      2.00000
    247      -2.6374      2.00000
    248      -2.6221      2.00000
    249      -2.6140      2.00000
    250      -2.6011      2.00000
    251      -2.5711      2.00000
    252      -2.5640      2.00000
    253      -2.5523      2.00000
    254      -2.5496      2.00000
    255      -2.5447      2.00000
    256      -2.5388      2.00000
    257      -2.4868      2.00000
    258      -2.4865      2.00000
    259      -2.4736      2.00000
    260      -2.4722      2.00000
    261      -2.4548      2.00000
    262      -2.4479      2.00000
    263      -2.4373      2.00000
    264      -2.4264      2.00000
    265      -2.4222      2.00000
    266      -2.4207      2.00000
    267      -2.4143      2.00000
    268      -2.4067      2.00000
    269      -2.4007      2.00000
    270      -2.3537      2.00000
    271      -2.3403      2.00000
    272      -2.3246      2.00000
    273      -2.3118      2.00000
    274      -2.1355      2.00000
    275      -1.8774      2.00000
    276      -1.7435      2.00000
    277      -1.1061      2.00000
    278      -1.0897      2.00000
    279      -1.0760      2.00000
    280      -1.0660      2.00000
    281      -1.0515      2.00000
    282      -1.0185      2.00000
    283      -0.8811      2.00000
    284      -0.8796      2.00000
    285      -0.8668      2.00000
    286      -0.8605      2.00000
    287      -0.8006      2.00000
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    520       9.8430      0.00000
    521       9.8606      0.00000
    522       9.9238      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
 12.364 -15.058   0.025  -0.065  -0.039  -0.032   0.082   0.049
-15.058  18.360  -0.032   0.083   0.049   0.041  -0.104  -0.062
  0.025  -0.032  -8.554   0.029   0.019  10.290  -0.039  -0.025
 -0.065   0.083   0.029  -8.631  -0.050  -0.039  10.393   0.067
 -0.039   0.049   0.019  -0.050  -8.576  -0.025   0.067  10.320
 -0.032   0.041  10.290  -0.039  -0.025 -12.229   0.052   0.034
  0.082  -0.104  -0.039  10.393   0.067   0.052 -12.367  -0.090
  0.049  -0.062  -0.025   0.067  10.320   0.034  -0.090 -12.269
 total augmentation occupancy for first ion, spin component:           1
  2.906   0.515  -0.094   0.244   0.149  -0.041   0.108   0.065
  0.515   0.135  -0.090   0.232   0.139  -0.022   0.060   0.036
 -0.094  -0.090   2.206  -0.042  -0.037   0.264  -0.041  -0.029
  0.244   0.232  -0.042   2.374   0.101  -0.040   0.379   0.075
  0.149   0.139  -0.037   0.101   2.241  -0.028   0.075   0.295
 -0.041  -0.022   0.264  -0.040  -0.028   0.036  -0.012  -0.008
  0.108   0.060  -0.041   0.379   0.075  -0.012   0.070   0.022
  0.065   0.036  -0.029   0.075   0.295  -0.008   0.022   0.045


------------------------ 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    0.44: real time    0.44
    STRESS:  cpu time    1.33: real time    1.33
    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  3158.96112  3158.96112  3158.96112
  Ewald  -16841.94120-16849.19751-15849.57760    -5.37032     6.69727   -80.51495
  Hartree  5617.39959  5612.71999  6061.33602    -1.26212    -2.72858   -17.68873
  E(xc)   -4053.24289 -4053.28172 -4048.57330    -0.00507    -0.00172    -0.23741
  Local   -2036.84804 -2031.21915 -3393.24556     6.15453    -3.32926    80.22268
  n-local -2180.15316 -2181.31869 -2195.68072    -0.15896     0.74361    -1.02150
  augment  1163.84944  1164.48852  1164.07504     0.03406    -0.04446     1.23279
  Kinetic 15125.42869 15135.16120 15057.19148     1.13673    -1.80778    19.60807
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total     -46.54645   -43.68623   -45.51352     0.52885    -0.47092     1.60096
  in kB     -45.51652   -42.71959   -44.50644     0.51715    -0.46050     1.56553
  external pressure =      -44.25 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
 -----------------------------------------------------------------------------------------------
   0.824E+02 -.126E+01 0.968E+02   -.983E+02 0.117E+02 -.123E+03   0.160E+02 -.105E+02 0.267E+02   0.257E-03 -.547E-04 0.361E-03
   0.837E+02 -.161E+01 0.931E+02   -.989E+02 0.128E+02 -.121E+03   0.152E+02 -.112E+02 0.278E+02   -.562E-04 -.420E-04 -.662E-03
   0.934E+02 0.630E+01 0.110E+03   -.111E+03 0.327E+01 -.137E+03   0.171E+02 -.957E+01 0.270E+02   -.103E-03 0.165E-04 0.315E-03
   -.934E+02 -.628E+01 -.110E+03   0.110E+03 -.329E+01 0.137E+03   -.171E+02 0.957E+01 -.270E+02   0.104E-03 -.140E-04 -.312E-03
   -.837E+02 0.163E+01 -.931E+02   0.989E+02 -.129E+02 0.121E+03   -.152E+02 0.112E+02 -.278E+02   0.545E-04 0.426E-04 0.656E-03
   -.825E+02 0.119E+01 -.968E+02   0.983E+02 -.116E+02 0.123E+03   -.160E+02 0.105E+02 -.267E+02   -.252E-03 0.645E-04 -.360E-03
   -.449E+02 0.790E+02 0.101E+03   0.453E+02 -.995E+02 -.128E+03   -.418E+00 0.206E+02 0.271E+02   0.154E-03 -.153E-03 0.646E-03
   -.400E+02 0.756E+02 0.913E+02   0.383E+02 -.949E+02 -.119E+03   0.174E+01 0.194E+02 0.274E+02   0.578E-04 -.740E-04 -.672E-03
   -.517E+02 0.798E+02 0.113E+03   0.533E+02 -.100E+03 -.139E+03   -.163E+01 0.205E+02 0.268E+02   0.282E-04 -.543E-04 0.279E-03
   0.517E+02 -.798E+02 -.113E+03   -.533E+02 0.100E+03 0.139E+03   0.163E+01 -.205E+02 -.268E+02   -.344E-04 0.618E-04 -.270E-03
   0.401E+02 -.756E+02 -.913E+02   -.383E+02 0.950E+02 0.119E+03   -.174E+01 -.194E+02 -.274E+02   -.589E-04 0.706E-04 0.669E-03
   0.449E+02 -.790E+02 -.101E+03   -.454E+02 0.995E+02 0.128E+03   0.425E+00 -.206E+02 -.271E+02   -.156E-03 0.148E-03 -.642E-03
   -.389E+02 -.768E+02 0.996E+02   0.555E+02 0.860E+02 -.127E+03   -.166E+02 -.926E+01 0.276E+02   -.144E-03 0.106E-03 0.419E-03
   -.426E+02 -.715E+02 0.926E+02   0.597E+02 0.794E+02 -.120E+03   -.171E+02 -.794E+01 0.278E+02   -.134E-05 0.113E-03 -.668E-03
   -.409E+02 -.826E+02 0.112E+03   0.575E+02 0.931E+02 -.139E+03   -.166E+02 -.105E+02 0.271E+02   0.946E-04 0.103E-03 0.258E-03
   0.409E+02 0.826E+02 -.112E+03   -.575E+02 -.931E+02 0.139E+03   0.166E+02 0.105E+02 -.271E+02   -.933E-04 -.104E-03 -.258E-03
   0.426E+02 0.715E+02 -.926E+02   -.597E+02 -.794E+02 0.120E+03   0.171E+02 0.794E+01 -.278E+02   0.542E-05 -.112E-03 0.666E-03
   0.389E+02 0.768E+02 -.996E+02   -.555E+02 -.860E+02 0.127E+03   0.166E+02 0.926E+01 -.276E+02   0.140E-03 -.106E-03 -.419E-03
   -.874E+02 -.302E+01 0.968E+02   0.104E+03 -.739E+01 -.124E+03   -.166E+02 0.104E+02 0.272E+02   0.168E-04 -.113E-03 0.124E-02
   -.105E+03 -.714E+01 0.106E+03   0.124E+03 -.141E+01 -.132E+03   -.186E+02 0.854E+01 0.264E+02   -.838E-05 0.196E-04 0.215E-03
   -.901E+02 -.238E+01 0.106E+03   0.109E+03 -.657E+01 -.133E+03   -.185E+02 0.890E+01 0.267E+02   0.344E-03 0.774E-04 -.163E-02
   0.901E+02 0.234E+01 -.106E+03   -.109E+03 0.659E+01 0.133E+03   0.185E+02 -.889E+01 -.267E+02   -.343E-03 -.802E-04 0.164E-02
   0.105E+03 0.714E+01 -.106E+03   -.124E+03 0.139E+01 0.132E+03   0.186E+02 -.854E+01 -.264E+02   0.824E-05 -.180E-04 -.226E-03
   0.874E+02 0.304E+01 -.969E+02   -.104E+03 0.737E+01 0.124E+03   0.166E+02 -.104E+02 -.272E+02   -.134E-04 0.121E-03 -.124E-02
   0.413E+02 -.762E+02 0.911E+02   -.399E+02 0.953E+02 -.119E+03   -.144E+01 -.191E+02 0.274E+02   0.182E-04 0.918E-04 0.143E-02
   0.591E+02 -.845E+02 0.106E+03   -.602E+02 0.104E+03 -.133E+03   0.105E+01 -.199E+02 0.269E+02   0.494E-08 0.110E-04 0.249E-03
   0.480E+02 -.796E+02 0.109E+03   -.467E+02 0.985E+02 -.136E+03   -.133E+01 -.188E+02 0.278E+02   0.716E-04 -.132E-04 -.166E-02
   -.480E+02 0.796E+02 -.109E+03   0.467E+02 -.984E+02 0.136E+03   0.133E+01 0.188E+02 -.277E+02   -.710E-04 0.103E-04 0.166E-02
   -.591E+02 0.845E+02 -.106E+03   0.602E+02 -.104E+03 0.133E+03   -.106E+01 0.199E+02 -.269E+02   -.810E-06 -.125E-04 -.263E-03
   -.413E+02 0.762E+02 -.911E+02   0.398E+02 -.953E+02 0.119E+03   0.145E+01 0.191E+02 -.274E+02   -.226E-04 -.896E-04 -.142E-02
   0.439E+02 0.774E+02 0.894E+02   -.615E+02 -.863E+02 -.116E+03   0.176E+02 0.890E+01 0.267E+02   -.164E-04 -.437E-04 0.136E-02
   0.463E+02 0.953E+02 0.105E+03   -.634E+02 -.107E+03 -.131E+03   0.170E+02 0.113E+02 0.264E+02   0.225E-04 0.728E-06 0.240E-03
   0.397E+02 0.834E+02 0.110E+03   -.568E+02 -.946E+02 -.137E+03   0.170E+02 0.111E+02 0.269E+02   -.230E-04 -.343E-03 -.171E-02
   -.397E+02 -.834E+02 -.110E+03   0.568E+02 0.946E+02 0.137E+03   -.170E+02 -.111E+02 -.269E+02   0.181E-04 0.347E-03 0.171E-02
   -.464E+02 -.953E+02 -.105E+03   0.634E+02 0.107E+03 0.131E+03   -.170E+02 -.113E+02 -.264E+02   -.181E-04 0.122E-05 -.251E-03
   -.439E+02 -.775E+02 -.894E+02   0.615E+02 0.863E+02 0.116E+03   -.176E+02 -.890E+01 -.267E+02   0.158E-04 0.385E-04 -.135E-02
   -.621E+02 -.280E+02 -.218E+01   0.879E+02 0.473E+02 0.241E+01   -.258E+02 -.193E+02 -.245E+00   -.424E-04 -.168E-04 0.132E-02
   -.643E+02 -.219E+02 -.458E+01   0.902E+02 0.407E+02 0.398E+01   -.259E+02 -.188E+02 0.607E+00   0.372E-05 -.102E-04 -.674E-03
   -.656E+02 -.260E+02 0.129E+02   0.912E+02 0.456E+02 -.131E+02   -.256E+02 -.195E+02 0.241E+00   -.125E-03 -.142E-03 -.615E-03
   0.656E+02 0.260E+02 -.129E+02   -.912E+02 -.456E+02 0.131E+02   0.256E+02 0.195E+02 -.241E+00   0.127E-03 0.145E-03 0.621E-03
   0.643E+02 0.218E+02 0.461E+01   -.902E+02 -.407E+02 -.401E+01   0.259E+02 0.188E+02 -.605E+00   -.116E-05 0.129E-04 0.665E-03
   0.620E+02 0.280E+02 0.214E+01   -.878E+02 -.473E+02 -.236E+01   0.258E+02 0.193E+02 0.246E+00   0.437E-04 0.162E-04 -.132E-02
   0.550E+02 -.433E+02 -.632E+01   -.849E+02 0.557E+02 0.664E+01   0.299E+02 -.124E+02 -.305E+00   0.697E-04 0.168E-03 0.130E-02
   0.507E+02 -.453E+02 -.968E+01   -.799E+02 0.581E+02 0.965E+01   0.292E+02 -.128E+02 0.261E-01   -.316E-05 0.338E-04 -.662E-03
   0.566E+02 -.424E+02 0.312E+01   -.866E+02 0.552E+02 -.236E+01   0.300E+02 -.127E+02 -.770E+00   0.105E-03 0.342E-04 -.595E-03
   -.566E+02 0.424E+02 -.311E+01   0.866E+02 -.552E+02 0.236E+01   -.300E+02 0.127E+02 0.765E+00   -.103E-03 -.344E-04 0.602E-03
   -.507E+02 0.453E+02 0.973E+01   0.799E+02 -.582E+02 -.970E+01   -.292E+02 0.128E+02 -.231E-01   0.378E-05 -.342E-04 0.653E-03
   -.550E+02 0.433E+02 0.627E+01   0.849E+02 -.557E+02 -.659E+01   -.299E+02 0.124E+02 0.304E+00   -.674E-04 -.163E-03 -.130E-02
   0.571E+01 0.664E+02 -.762E+00   -.117E+01 -.984E+02 0.121E+00   -.454E+01 0.318E+02 0.698E+00   0.138E-03 -.341E-03 0.121E-02
   0.134E+02 0.672E+02 -.583E+01   -.988E+01 -.989E+02 0.522E+01   -.351E+01 0.317E+02 0.604E+00   0.510E-05 0.374E-05 -.664E-03
   0.825E+01 0.655E+02 0.847E+01   -.431E+01 -.974E+02 -.856E+01   -.396E+01 0.319E+02 0.933E-01   -.728E-04 0.170E-03 -.544E-03
   -.824E+01 -.655E+02 -.844E+01   0.430E+01 0.975E+02 0.854E+01   0.396E+01 -.319E+02 -.941E-01   0.759E-04 -.172E-03 0.548E-03
   -.134E+02 -.672E+02 0.586E+01   0.987E+01 0.989E+02 -.525E+01   0.350E+01 -.317E+02 -.604E+00   -.453E-05 -.571E-05 0.655E-03
   -.575E+01 -.664E+02 0.720E+00   0.122E+01 0.983E+02 -.794E-01   0.454E+01 -.318E+02 -.698E+00   -.134E-03 0.342E-03 -.120E-02
   -.828E+02 0.114E+02 -.577E+01   0.111E+03 0.374E+01 0.656E+01   -.281E+02 -.152E+02 -.812E+00   0.278E-03 0.268E-04 0.130E-02
   -.872E+02 0.118E+02 -.157E+02   0.116E+03 0.285E+01 0.178E+02   -.286E+02 -.146E+02 -.208E+01   0.265E-04 -.392E-04 -.599E-03
   -.862E+02 0.135E+02 0.709E+01   0.115E+03 0.133E+01 -.736E+01   -.285E+02 -.148E+02 0.277E+00   0.100E-04 0.808E-05 -.455E-03
   0.862E+02 -.135E+02 -.703E+01   -.115E+03 -.135E+01 0.728E+01   0.285E+02 0.148E+02 -.265E+00   -.150E-04 -.735E-05 0.459E-03
   0.872E+02 -.118E+02 0.157E+02   -.116E+03 -.286E+01 -.178E+02   0.286E+02 0.146E+02 0.207E+01   -.265E-04 0.399E-04 0.592E-03
   0.828E+02 -.115E+02 0.569E+01   -.111E+03 -.373E+01 -.646E+01   0.281E+02 0.152E+02 0.799E+00   -.271E-03 -.344E-04 -.130E-02
   0.332E+02 -.739E+02 0.570E+01   -.600E+02 0.908E+02 -.722E+01   0.268E+02 -.170E+02 0.158E+01   0.145E-03 -.752E-04 0.985E-03
   0.334E+02 -.832E+02 -.840E+01   -.605E+02 0.101E+03 0.942E+01   0.270E+02 -.176E+02 -.102E+01   0.271E-04 -.648E-05 -.606E-03
   0.332E+02 -.783E+02 0.181E+02   -.604E+02 0.951E+02 -.197E+02   0.271E+02 -.169E+02 0.158E+01   0.276E-04 -.262E-04 -.450E-03
   -.332E+02 0.783E+02 -.181E+02   0.604E+02 -.951E+02 0.197E+02   -.271E+02 0.169E+02 -.158E+01   -.286E-04 0.223E-04 0.454E-03
   -.334E+02 0.832E+02 0.842E+01   0.605E+02 -.101E+03 -.943E+01   -.270E+02 0.176E+02 0.101E+01   -.328E-04 0.988E-05 0.598E-03
   -.332E+02 0.738E+02 -.574E+01   0.600E+02 -.907E+02 0.726E+01   -.268E+02 0.170E+02 -.158E+01   -.146E-03 0.692E-04 -.982E-03
   0.484E+02 0.714E+02 -.111E+02   -.491E+02 -.103E+03 0.122E+02   0.687E+00 0.320E+02 -.105E+01   -.129E-04 0.663E-04 0.114E-02
   0.542E+02 0.710E+02 -.143E+02   -.558E+02 -.103E+03 0.160E+02   0.159E+01 0.322E+02 -.176E+01   -.156E-04 0.132E-04 -.592E-03
   0.540E+02 0.677E+02 0.742E+01   -.553E+02 -.998E+02 -.772E+01   0.123E+01 0.321E+02 0.300E+00   0.154E-04 -.946E-04 -.476E-03
   -.540E+02 -.677E+02 -.738E+01   0.553E+02 0.998E+02 0.767E+01   -.123E+01 -.321E+02 -.297E+00   -.160E-04 0.936E-04 0.479E-03
   -.542E+02 -.710E+02 0.143E+02   0.557E+02 0.103E+03 -.160E+02   -.159E+01 -.322E+02 0.176E+01   0.158E-04 -.136E-04 0.585E-03
   -.484E+02 -.713E+02 0.111E+02   0.491E+02 0.103E+03 -.121E+02   -.688E+00 -.320E+02 0.105E+01   0.134E-04 -.641E-04 -.114E-02
   0.205E+02 -.414E+00 -.472E+02   -.336E+02 0.937E+00 0.788E+02   0.129E+02 -.557E+00 -.312E+02   -.545E-03 0.231E-03 0.160E-02
   0.332E+00 0.545E-01 -.487E+02   -.977E-01 -.194E+00 0.813E+02   -.233E+00 0.140E+00 -.326E+02   -.267E-04 -.430E-05 -.829E-03
   0.128E+00 -.721E+00 0.353E+02   -.388E+00 0.123E+01 -.673E+02   0.247E+00 -.505E+00 0.322E+02   0.398E-04 0.380E-05 -.260E-03
   -.119E+00 0.707E+00 -.353E+02   0.379E+00 -.121E+01 0.673E+02   -.249E+00 0.502E+00 -.322E+02   -.384E-04 -.610E-05 0.263E-03
   -.335E+00 -.436E-01 0.487E+02   0.984E-01 0.186E+00 -.814E+02   0.235E+00 -.143E+00 0.326E+02   0.268E-04 0.231E-05 0.821E-03
   -.205E+02 0.413E+00 0.470E+02   0.335E+02 -.936E+00 -.785E+02   -.130E+02 0.557E+00 0.312E+02   0.478E-03 -.222E-03 -.146E-02
   0.952E+02 0.509E+02 -.821E+01   -.932E+02 -.512E+02 0.858E+01   -.192E+01 0.359E+00 -.369E+00   -.767E-04 0.216E-04 0.147E-02
   0.111E+03 0.511E+02 -.248E+02   -.109E+03 -.521E+02 0.247E+02   -.191E+01 0.104E+01 0.108E+00   -.536E-04 -.615E-04 -.995E-03
   0.105E+03 0.491E+02 0.182E+02   -.103E+03 -.498E+02 -.180E+02   -.199E+01 0.706E+00 -.159E+00   0.846E-04 -.230E-03 -.871E-03
   -.105E+03 -.491E+02 -.182E+02   0.103E+03 0.498E+02 0.180E+02   0.199E+01 -.705E+00 0.160E+00   -.794E-04 0.233E-03 0.873E-03
   -.111E+03 -.511E+02 0.248E+02   0.109E+03 0.521E+02 -.247E+02   0.191E+01 -.104E+01 -.108E+00   0.544E-04 0.578E-04 0.987E-03
   -.952E+02 -.509E+02 0.816E+01   0.932E+02 0.513E+02 -.853E+01   0.192E+01 -.357E+00 0.369E+00   0.778E-04 -.203E-04 -.148E-02
   -.921E+02 0.653E+02 -.180E+02   0.915E+02 -.634E+02 0.174E+02   0.638E+00 -.194E+01 0.561E+00   0.159E-05 -.136E-03 0.141E-02
   -.100E+03 0.707E+02 -.251E+02   0.100E+03 -.685E+02 0.250E+02   0.850E-01 -.213E+01 0.170E+00   0.515E-04 0.270E-04 -.102E-02
   -.939E+02 0.685E+02 0.161E+02   0.934E+02 -.665E+02 -.159E+02   0.454E+00 -.201E+01 -.109E+00   0.127E-03 -.460E-04 -.779E-03
   0.939E+02 -.685E+02 -.161E+02   -.934E+02 0.665E+02 0.160E+02   -.454E+00 0.201E+01 0.111E+00   -.135E-03 0.464E-04 0.787E-03
   0.100E+03 -.707E+02 0.252E+02   -.100E+03 0.685E+02 -.250E+02   -.840E-01 0.213E+01 -.171E+00   -.489E-04 -.227E-04 0.101E-02
   0.921E+02 -.653E+02 0.180E+02   -.915E+02 0.634E+02 -.174E+02   -.638E+00 0.194E+01 -.563E+00   -.304E-04 0.134E-03 -.144E-02
   -.150E+02 -.118E+03 -.337E+01   0.136E+02 0.117E+03 0.383E+01   0.147E+01 0.174E+01 -.527E+00   -.511E-04 0.150E-03 0.140E-02
   -.107E+02 -.120E+03 -.254E+02   0.884E+01 0.119E+03 0.252E+02   0.185E+01 0.111E+01 0.198E+00   -.199E-04 0.604E-04 -.101E-02
   -.100E+02 -.119E+03 0.174E+02   0.851E+01 0.118E+03 -.174E+02   0.152E+01 0.132E+01 0.607E-02   -.161E-03 0.107E-03 -.882E-03
   0.100E+02 0.119E+03 -.174E+02   -.850E+01 -.118E+03 0.174E+02   -.152E+01 -.132E+01 -.675E-02   0.161E-03 -.105E-03 0.868E-03
   0.107E+02 0.120E+03 0.255E+02   -.884E+01 -.119E+03 -.253E+02   -.185E+01 -.111E+01 -.198E+00   0.157E-04 -.572E-04 0.990E-03
   0.151E+02 0.119E+03 0.327E+01   -.136E+02 -.117E+03 -.372E+01   -.147E+01 -.174E+01 0.530E+00   0.392E-04 -.160E-03 -.140E-02
   0.353E+01 0.221E+01 -.682E+02   -.346E+01 -.213E+01 0.683E+02   -.582E-01 -.664E-01 -.601E-01   -.789E-05 0.767E-06 -.791E-03
   0.711E+00 0.186E+01 -.311E+02   -.634E+00 -.176E+01 0.316E+02   -.749E-01 -.905E-01 -.475E+00   -.397E-04 0.341E-04 0.718E-03
   0.146E+01 -.741E+01 -.494E+02   -.132E+01 0.750E+01 0.497E+02   -.871E-01 -.916E-02 -.227E+00   0.162E-03 0.322E-04 0.123E-03
   -.717E+00 -.190E+01 0.312E+02   0.640E+00 0.180E+01 -.316E+02   0.752E-01 0.916E-01 0.476E+00   0.419E-04 -.314E-04 -.721E-03
   -.351E+01 -.218E+01 0.682E+02   0.344E+01 0.211E+01 -.683E+02   0.570E-01 0.669E-01 0.590E-01   0.745E-05 -.105E-05 0.795E-03
   -.148E+01 0.744E+01 0.493E+02   0.135E+01 -.753E+01 -.496E+02   0.873E-01 0.831E-02 0.228E+00   -.152E-03 -.330E-04 -.126E-03
   0.104E+02 0.274E+01 -.592E+02   -.103E+02 -.305E+01 0.595E+02   -.125E+00 0.218E+00 -.318E+00   -.176E-04 -.483E-04 0.204E-02
   0.135E+01 0.218E+01 -.493E+02   -.135E+01 -.216E+01 0.492E+02   0.260E-02 -.179E-01 0.290E-01   0.909E-05 -.271E-04 0.410E-04
   0.327E+01 0.547E+01 -.430E+02   -.329E+01 -.555E+01 0.432E+02   -.230E-01 0.183E-01 -.194E+00   -.130E-03 -.573E-05 -.200E-02
   -.332E+01 -.546E+01 0.430E+02   0.334E+01 0.554E+01 -.432E+02   0.244E-01 -.182E-01 0.193E+00   0.132E-03 0.629E-05 0.202E-02
   -.134E+01 -.218E+01 0.493E+02   0.134E+01 0.216E+01 -.493E+02   -.355E-02 0.185E-01 -.287E-01   -.881E-05 0.253E-04 -.616E-04
   -.103E+02 -.270E+01 0.592E+02   0.103E+02 0.301E+01 -.595E+02   0.123E+00 -.219E+00 0.318E+00   0.248E-04 0.476E-04 -.203E-02
   0.722E+01 0.376E+02 -.194E+01   -.837E+01 -.370E+02 0.223E+01   0.101E+01 -.440E+00 -.609E+00   -.670E-04 -.361E-04 0.818E-03
   0.865E+01 0.397E+02 -.788E+01   -.979E+01 -.388E+02 0.775E+01   0.114E+01 -.858E+00 0.137E+00   0.885E-06 -.243E-04 -.485E-03
   0.106E+02 0.422E+02 0.679E+01   -.116E+02 -.415E+02 -.653E+01   0.987E+00 -.718E+00 -.221E+00   -.575E-04 0.414E-04 -.341E-03
   -.106E+02 -.422E+02 -.677E+01   0.116E+02 0.415E+02 0.652E+01   -.982E+00 0.717E+00 0.219E+00   0.593E-04 -.376E-04 0.341E-03
   -.861E+01 -.397E+02 0.790E+01   0.975E+01 0.388E+02 -.777E+01   -.114E+01 0.859E+00 -.136E+00   -.113E-05 0.253E-04 0.479E-03
   -.728E+01 -.377E+02 0.190E+01   0.843E+01 0.371E+02 -.219E+01   -.100E+01 0.444E+00 0.614E+00   0.748E-04 0.395E-04 -.810E-03
   -.409E+02 -.894E+01 -.290E+00   0.408E+02 0.765E+01 0.149E+00   0.126E+00 0.134E+01 -.156E-01   0.207E-04 -.343E-04 0.876E-03
   -.398E+02 -.125E+02 -.620E+01   0.396E+02 0.111E+02 0.608E+01   0.183E+00 0.136E+01 0.112E+00   0.209E-04 -.331E-04 -.512E-03
   -.395E+02 -.114E+02 0.115E+02   0.395E+02 0.101E+02 -.115E+02   0.479E-02 0.136E+01 -.434E-01   -.525E-04 0.666E-06 -.483E-03
   0.395E+02 0.114E+02 -.115E+02   -.394E+02 -.101E+02 0.115E+02   -.283E-02 -.137E+01 0.413E-01   0.481E-04 -.253E-05 0.484E-03
   0.398E+02 0.125E+02 0.622E+01   -.396E+02 -.111E+02 -.610E+01   -.182E+00 -.136E+01 -.113E+00   -.207E-04 0.311E-04 0.505E-03
   0.410E+02 0.896E+01 0.271E+00   -.409E+02 -.767E+01 -.131E+00   -.131E+00 -.135E+01 0.165E-01   -.231E-04 0.258E-04 -.874E-03
   0.310E+02 -.283E+02 -.448E+01   -.299E+02 0.289E+02 0.430E+01   -.113E+01 -.639E+00 -.762E-01   -.831E-04 0.945E-04 0.847E-03
   0.299E+02 -.285E+02 -.783E+01   -.287E+02 0.290E+02 0.762E+01   -.127E+01 -.530E+00 0.212E+00   -.728E-05 0.357E-04 -.496E-03
   0.323E+02 -.291E+02 0.797E+01   -.312E+02 0.296E+02 -.796E+01   -.988E+00 -.527E+00 0.433E-01   0.593E-04 0.100E-04 -.393E-03
   -.322E+02 0.290E+02 -.795E+01   0.312E+02 -.296E+02 0.794E+01   0.986E+00 0.530E+00 -.456E-01   -.591E-04 -.128E-04 0.398E-03
   -.299E+02 0.285E+02 0.786E+01   0.287E+02 -.290E+02 -.765E+01   0.127E+01 0.527E+00 -.214E+00   0.733E-05 -.355E-04 0.488E-03
   -.310E+02 0.283E+02 0.444E+01   0.300E+02 -.289E+02 -.426E+01   0.114E+01 0.643E+00 0.796E-01   0.847E-04 -.915E-04 -.843E-03
   0.539E+00 -.848E+00 0.719E+02   -.516E+00 0.932E+00 -.795E+02   0.289E-01 -.109E+00 0.774E+01   -.834E-05 0.455E-05 0.232E-03
   -.498E+00 0.306E+00 -.707E+02   0.546E+00 -.340E+00 0.785E+02   -.496E-01 0.344E-01 -.789E+01   0.425E-05 -.241E-06 0.101E-03
   0.224E+02 -.130E+01 -.653E+02   -.256E+02 0.139E+01 0.728E+02   0.311E+01 -.134E+00 -.728E+01   -.150E-04 -.895E-05 -.699E-04
   -.223E+02 0.130E+01 0.655E+02   0.256E+02 -.138E+01 -.731E+02   -.312E+01 0.134E+00 0.733E+01   0.107E-04 0.969E-05 0.659E-04
   0.498E+00 -.300E+00 0.707E+02   -.546E+00 0.334E+00 -.785E+02   0.493E-01 -.339E-01 0.789E+01   -.416E-05 -.314E-07 -.102E-03
   -.532E+00 0.851E+00 -.719E+02   0.509E+00 -.935E+00 0.795E+02   -.283E-01 0.109E+00 -.774E+01   0.780E-05 -.474E-05 -.232E-03
 -----------------------------------------------------------------------------------------------
   0.126E-01 -.102E-02 0.253E-01   0.148E-12 -.344E-12 -.156E-12   -.135E-01 0.112E-02 -.236E-01   -.820E-04 0.850E-05 0.536E-04
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      2.88838      0.71876      0.44534         0.102161     -0.057975      0.221381
      2.95534      0.75179      7.35037        -0.003657      0.001898     -0.003077
      2.87831      0.70140     14.28585         0.006120      0.001749      0.033175
      1.89882      7.57079      6.44890        -0.005908     -0.002220     -0.033822
      1.82282      7.52097     13.38414         0.003299     -0.002850      0.003660
      1.88904      7.55370     20.28907        -0.102967      0.058536     -0.223040
      7.53635      2.09698      0.49494         0.022360      0.062835      0.006813
      7.44228      2.16388      7.36849         0.000482      0.005958      0.011072
      7.59472      2.08833     14.33552         0.003954     -0.032727     -0.053664
     -2.81702      6.18405      6.39910        -0.003299      0.034765      0.055284
     -2.66466      6.10857     13.36608        -0.000457     -0.005150     -0.010538
     -2.75941      6.17559     20.23948        -0.022638     -0.061287     -0.005234
      3.93006      5.40598      0.45824        -0.011316     -0.053044      0.102278
      3.93274      5.34797      7.36434         0.001339     -0.003059      0.000566
      3.93292      5.47039     14.31073         0.011922      0.005430     -0.025618
      0.84470      2.80187      6.42385        -0.012173     -0.005609      0.025386
      0.84506      2.92441     13.37022        -0.001451      0.002956      0.000283
      0.84721      2.86638     20.27623         0.011099      0.053359     -0.100930
      1.86923      7.55047      3.94353         0.018630      0.029426     -0.041297
      2.00074      7.63060     10.89154        -0.000358     -0.000235      0.001961
      1.96766      7.61849     17.79046        -0.036097     -0.041915     -0.139506
      2.80912      0.65339      2.94386         0.035385      0.042067      0.139360
      2.77692      0.64178      9.84302         0.000452     -0.000225     -0.003368
      2.90860      0.72217     16.79112        -0.019189     -0.029814      0.043435
     -2.68255      6.09306      3.90130         0.026879      0.006481      0.029299
     -2.77622      6.15780     10.86745         0.002339      0.004670     -0.008771
     -2.67933      6.10413     17.73261        -0.068609      0.123276     -0.069208
      7.45656      2.16831      3.00190         0.068695     -0.121635      0.067460
      7.55439      2.11456      9.86708        -0.003065     -0.003655      0.007759
      7.45991      2.17925     16.83324        -0.025998     -0.005867     -0.028363
      0.80813      2.87383      3.92554         0.003151      0.025516      0.054373
      0.82018      2.76098     10.87315        -0.001720     -0.002676      0.000686
      0.81569      2.77628     17.77390        -0.072425     -0.021771     -0.162473
      3.96171      5.49618      2.96066         0.071269      0.021667      0.160057
      3.95760      5.51168      9.86140         0.002677      0.002755      0.000443
      3.96934      5.39825     16.80906        -0.003423     -0.025263     -0.054475
     -0.83767      4.01306      1.73676        -0.018951     -0.014512     -0.019576
     -0.83845      4.01967      8.61717         0.003716      0.005583      0.001142
     -0.84833      4.03510     15.56112        -0.003577     -0.000508      0.009253
      5.62583      4.23735      5.17359         0.004708      0.001492     -0.008860
      5.61636      4.25273     12.11728        -0.004088     -0.004863     -0.001362
      5.61503      4.25918     18.99774         0.022002      0.017768      0.019892
      1.70813      5.51403      1.74510         0.015302     -0.035478      0.014539
      1.70937      5.53003      8.64571        -0.002512     -0.000465      0.000903
      1.71005      5.52325     15.58556        -0.014812     -0.003460     -0.010108
      3.06748      2.74919      5.14900         0.015638      0.002744      0.009294
      3.06845      2.74244     12.08888         0.002503      0.000393     -0.000916
      3.06926      2.75845     18.98948        -0.017499      0.036344     -0.014278
     -0.84794      6.99102      1.69309        -0.003299     -0.088326      0.058313
     -0.87863      6.98256      8.60818        -0.002232      0.000182     -0.002310
     -0.84292      6.99814     15.53830        -0.016272      0.034449      0.002683
      5.62054      1.27429      5.19640         0.016257     -0.033955     -0.002714
      5.65651      1.28999     12.12636         0.001504     -0.000913      0.001864
      5.62507      1.28125     19.04124         0.004054      0.086332     -0.058709
      5.00824      1.04137      1.76222         0.006575     -0.036480     -0.025015
      5.02249      1.01522      8.73551        -0.003035      0.001234     -0.000199
      5.04762      1.03645     15.52293        -0.026964      0.002019      0.009163
     -0.27011      7.23613      5.21117         0.025160     -0.004338     -0.008656
     -0.24463      7.25727     11.99942         0.002619     -0.001531     -0.000057
     -0.23114      7.23094     18.97271        -0.008397      0.034941      0.024525
      6.15961      3.84305      1.66847        -0.062265     -0.060887      0.063287
      6.15212      3.85399      8.69187         0.001389     -0.000259     -0.000885
      6.15075      3.82153     15.47987         0.003674      0.004555     -0.006794
     -1.37323      4.45074      5.25469        -0.004762     -0.002168      0.006666
     -1.37422      4.41848     12.04297        -0.001686      0.000766      0.000795
     -1.38239      4.42962     19.06620         0.063844      0.061499     -0.063238
      3.17819      3.41294      1.78198        -0.013301      0.015460      0.021246
      3.14476      3.40301      8.72844         0.001584      0.003800      0.001983
      3.15688      3.40486     15.53157        -0.002612     -0.007904      0.000148
      1.62053      4.86742      5.20287         0.002353      0.008073     -0.000663
      1.63306      4.86946     12.00628        -0.001089     -0.002403     -0.001680
      1.59912      4.85952     18.95261         0.012926     -0.017127     -0.020967
      0.02392      0.00799      1.59741        -0.106189     -0.032823      0.337585
      9.54523      0.00267      8.26742         0.001346      0.000441     -0.006850
     -4.75133      8.25963     15.79492        -0.012238      0.004719      0.170078
      9.52882      0.01258      4.93984         0.012280     -0.004714     -0.169637
     -4.76739      8.26982     12.46691        -0.001310     -0.000731      0.007865
     -4.79892      8.26467     19.13615         0.077069      0.033648     -0.269086
      1.19608      2.12717      1.75766         0.074267     -0.025579     -0.004367
      1.18245      2.04401      8.64452         0.001961     -0.000555      0.001084
      1.19950      2.07012     15.53672         0.025535     -0.018813     -0.002200
      3.57790      6.20217      5.19784        -0.025426      0.018306      0.002455
      3.59528      6.22851     12.09009        -0.002105      0.000869     -0.000739
      3.58124      6.14508     18.97689        -0.074052      0.025972      0.003476
      2.37550      8.26625      1.74643         0.012868     -0.008258     -0.014969
      7.18589      0.00700      8.65641        -0.002877     -0.002248     -0.005180
      2.39872      8.26270     15.55621        -0.019243     -0.024589      0.016431
      2.37873      0.00972      5.17841         0.019769      0.025090     -0.016528
     -2.40804      8.26539     12.07812         0.002542      0.002574      0.005778
      2.40165      0.00618     18.98826        -0.013162      0.009260      0.013874
     -3.57121      6.15794      1.75714         0.027477      0.140717     -0.074301
      5.95192      6.23228      8.64096        -0.001570      0.002916      0.004542
     -3.56725      6.18270     15.53134         0.000845      0.019532     -0.001126
      8.34476      2.08962      5.20318        -0.001295     -0.019290      0.001187
     -1.17410      2.04021     12.09364         0.001342     -0.002983     -0.004129
     -1.20377      2.11510     18.97724        -0.027150     -0.142931      0.074829
      0.02664      5.52050      6.92745         0.013832      0.010324      0.000245
      0.02339      5.51960     13.81207         0.001463      0.010320      0.001816
      0.02889      5.50039      0.00945         0.046153      0.080450     -0.005812
      4.75433      2.75279      6.92264        -0.001513     -0.010416     -0.002083
      4.75104      2.75209     13.80697        -0.013353     -0.010692      0.000837
      4.74847      2.77191     20.72517        -0.045720     -0.080507      0.005122
      4.83084      2.76688      3.47331        -0.060180     -0.091008     -0.008361
      4.79937      2.76621     10.40352        -0.000411     -0.002798      0.000079
      4.80496      2.76184     17.27444        -0.048359     -0.056394      0.011333
     -0.02773      5.51051      3.46006         0.048413      0.056292     -0.011487
     -0.02154      5.50634     10.33108         0.000488      0.002288      0.000073
     -0.05334      5.50570     17.26134         0.060698      0.091162      0.008123
      3.66331      0.24413      1.71833        -0.143821      0.157180     -0.316136
      3.66725      0.24443      8.63416         0.004203     -0.003497      0.003463
      3.69269      0.25702     15.53448        -0.015364     -0.045629      0.030764
      1.08483      8.01541      5.20011         0.017182      0.047590     -0.032781
      1.11059      8.02810     12.10046        -0.003469      0.004788     -0.002742
      1.11377      8.02809     19.01607         0.147821     -0.153219      0.320290
      7.50246      3.04615      1.72212         0.033913      0.050764     -0.155742
      7.49615      3.05970      8.63524         0.000303      0.001898     -0.008961
      7.50789      3.04940     15.54836        -0.012321      0.080434     -0.028543
     -2.73032      5.22305      5.18629         0.010944     -0.085230      0.024923
     -2.71828      5.21277     12.09936         0.001217     -0.004304      0.009265
     -2.72525      5.22647     19.01239        -0.037973     -0.058136      0.156011
      3.16136      4.97614      1.74023        -0.102879     -0.061223     -0.256799
      3.15309      4.96362      8.65065         0.003289     -0.001925     -0.001737
      3.15468      4.96678     15.55693         0.025369      0.002257      0.053675
      1.62282      3.30548      5.17760        -0.025681     -0.001786     -0.053107
      1.62475      3.30887     12.08400        -0.005163      0.001025     -0.000818
      1.61596      3.29627     18.99430         0.106559      0.062329      0.258236
      9.52317      0.02740      3.95626         0.051291     -0.024456      0.172986
     -4.76085      8.26544     13.44515        -0.000959      0.000251     -0.007255
      9.15181      0.00955     20.03240        -0.084795     -0.051675      0.213206
     -4.37663      8.26327      0.70198         0.112953      0.050030     -0.280976
      9.53874      0.00699      7.28920         0.000827     -0.000193      0.006178
     -4.74574      8.24472     16.77853        -0.051562      0.024751     -0.173415
 -----------------------------------------------------------------------------------
    total drift:                               -0.001025      0.000108      0.001707


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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -934.54296464 eV

  energy  without entropy=     -934.54296464  energy(sigma->0) =     -934.54296464
 
 d Force = 0.5716503E-02[-0.197E-01, 0.311E-01]  d Energy = 0.5564657E-02 0.152E-03
 d Force =-0.9554461E+00[-0.106E+01,-0.851E+00]  d Ewald  =-0.9563886E+00 0.943E-03


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


    POTLOK:  cpu time    0.04: real time    0.04


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


 stress matrix after NEB project (eV)
    -46.54645      0.52885      1.60096
      0.52885    -43.68623     -0.47092
      1.60096     -0.47092    -45.51352
  FORCES: max atom, RMS     0.384594    0.108648
  FORCE total and by dimension    1.248272    0.337585
  Stress total and by dimension   78.438946   46.546449
 Conjugate gradient step on ions:
 trial-energy change:   -0.005565  1 .order   -0.005717   -0.031132    0.019699
  (g-gl).g = 0.229E-01      g.g   = 0.197E-01  gl.gl    = 0.274E-01
 g(Force)  = 0.197E-01   g(Stress)= 0.000E+00 ortho     = 0.351E-03
 gamma     =   0.83479
 trial     =   1.55955
 opt step  =   0.94850  (harmonic =   0.95516) maximal distance =0.00694450
 next E    =  -934.546833   (d E  =  -0.00943)


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


    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   :      61337.30 KBytes
  max/ min on nodes  :       5752.87       4784.11

    ORTHCH:  cpu time    0.24: real time    0.25
     LOOP+:  cpu time   16.37: real time   16.45


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


    POTLOK:  cpu time    0.03: real time    0.03
    SETDIJ:  cpu time    0.01: real time    0.01
     EDDAV:  cpu time    1.78: real time    1.79
       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    1.87: real time    1.88

 eigenvalue-minimisations  :  4320
 total energy-change (2. order) :-0.1913412E-02  (-0.9307645E-01)
 number of electron     864.0000002 magnetization 
 augmentation part      122.8606649 magnetization 

 Broyden mixing:
  rms(total) = 0.40009E-01    rms(broyden)= 0.39937E-01
  rms(prec ) = 0.40480E-01
  weight for this iteration     100.00

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      3158.96111844
  Ewald energy   TEWEN  =    -49540.64758663
  -Hartree energ DENC   =    -17291.23703139
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      3631.62541566
  PAW double counting   =    101764.65210811  -101760.88926137
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -8039.69592452
  atomic energy  EATOM  =     67142.68628395
  ---------------------------------------------------
  free energy    TOTEN  =      -934.54487777 eV

  energy without entropy =     -934.54487777  energy(sigma->0) =     -934.54487777


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




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


    POTLOK:  cpu time    0.03: real time    0.03
    SETDIJ:  cpu time    0.01: real time    0.01
    EDDIAG:  cpu time    0.34: real time    0.34
  RMM-DIIS:  cpu time    0.72: real time    0.73
    ORTHCH:  cpu time    0.12: real time    0.12
       DOS:  cpu time    0.00: real time    0.00
    CHARGE:  cpu time    0.04: real time    0.04
    MIXING:  cpu time    0.00: real time    0.00
    --------------------------------------------
      LOOP:  cpu time    1.27: real time    1.28

 eigenvalue-minimisations  :  4176
 total energy-change (2. order) :-0.2374035E-02  (-0.3108770E-02)
 number of electron     864.0000002 magnetization 
 augmentation part      122.8605031 magnetization 

 Broyden mixing:
  rms(total) = 0.13264E-01    rms(broyden)= 0.13238E-01
  rms(prec ) = 0.13853E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.1567
  1.1567

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      3158.96111844
  Ewald energy   TEWEN  =    -49540.64758663
  -Hartree energ DENC   =    -17291.09502079
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      3631.61701864
  PAW double counting   =    101765.06321309  -101761.30390026
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -8039.82837824
  atomic energy  EATOM  =     67142.68628395
  ---------------------------------------------------
  free energy    TOTEN  =      -934.54725180 eV

  energy without entropy =     -934.54725180  energy(sigma->0) =     -934.54725180


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




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


    POTLOK:  cpu time    0.03: real time    0.03
    SETDIJ:  cpu time    0.01: real time    0.01
    EDDIAG:  cpu time    0.34: real time    0.34
  RMM-DIIS:  cpu time    0.84: 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  :  4646
 total energy-change (2. order) : 0.3395371E-03  (-0.1095331E-03)
 number of electron     864.0000002 magnetization 
 augmentation part      122.8603689 magnetization 

 Broyden mixing:
  rms(total) = 0.68268E-02    rms(broyden)= 0.68206E-02
  rms(prec ) = 0.71924E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.5440
  1.0092  2.0788

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      3158.96111844
  Ewald energy   TEWEN  =    -49540.64758663
  -Hartree energ DENC   =    -17291.07494239
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      3631.61683808
  PAW double counting   =    101764.05377520  -101760.29516735
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -8039.84723156
  atomic energy  EATOM  =     67142.68628395
  ---------------------------------------------------
  free energy    TOTEN  =      -934.54691227 eV

  energy without entropy =     -934.54691227  energy(sigma->0) =     -934.54691227


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




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


    POTLOK:  cpu time    0.03: real time    0.03
    SETDIJ:  cpu time    0.01: real time    0.01
    EDDIAG:  cpu time    0.34: real time    0.34
  RMM-DIIS:  cpu time    0.80: real time    0.81
    ORTHCH:  cpu time    0.12: real time    0.12
       DOS:  cpu time    0.00: real time    0.00
    CHARGE:  cpu time    0.04: real time    0.04
    MIXING:  cpu time    0.00: real time    0.00
    --------------------------------------------
      LOOP:  cpu time    1.35: real time    1.36

 eigenvalue-minimisations  :  4444
 total energy-change (2. order) : 0.7859757E-04  (-0.3950292E-04)
 number of electron     864.0000002 magnetization 
 augmentation part      122.8601168 magnetization 

 Broyden mixing:
  rms(total) = 0.16823E-02    rms(broyden)= 0.16790E-02
  rms(prec ) = 0.18431E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.4487
  2.3142  1.0159  1.0159

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      3158.96111844
  Ewald energy   TEWEN  =    -49540.64758663
  -Hartree energ DENC   =    -17291.05620475
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      3631.61697717
  PAW double counting   =    101763.05914549  -101759.30049054
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -8039.86607680
  atomic energy  EATOM  =     67142.68628395
  ---------------------------------------------------
  free energy    TOTEN  =      -934.54683367 eV

  energy without entropy =     -934.54683367  energy(sigma->0) =     -934.54683367


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




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


    POTLOK:  cpu time    0.03: real time    0.03
    SETDIJ:  cpu time    0.01: real time    0.01
    EDDIAG:  cpu time    0.34: real time    0.34
  RMM-DIIS:  cpu time    1.19: real time    1.19
    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    1.73: real time    1.74

 eigenvalue-minimisations  :  6653
 total energy-change (2. order) : 0.5742011E-05  (-0.5269899E-05)
 number of electron     864.0000002 magnetization 
 augmentation part      122.8601059 magnetization 

 Broyden mixing:
  rms(total) = 0.89747E-03    rms(broyden)= 0.89679E-03
  rms(prec ) = 0.99044E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.4422
  2.4484  0.9386  1.1909  1.1909

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      3158.96111844
  Ewald energy   TEWEN  =    -49540.64758663
  -Hartree energ DENC   =    -17291.03905924
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      3631.61617628
  PAW double counting   =    101762.85570807  -101759.09597011
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -8039.88349867
  atomic energy  EATOM  =     67142.68628395
  ---------------------------------------------------
  free energy    TOTEN  =      -934.54682793 eV

  energy without entropy =     -934.54682793  energy(sigma->0) =     -934.54682793


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




----------------------------------------- Iteration    9(   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    1.09: real time    1.09
    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    1.63: real time    1.64

 eigenvalue-minimisations  :  6086
 total energy-change (2. order) : 0.7040071E-06  (-0.1340722E-05)
 number of electron     864.0000002 magnetization 
 augmentation part      122.8600130 magnetization 

 Broyden mixing:
  rms(total) = 0.38288E-03    rms(broyden)= 0.38270E-03
  rms(prec ) = 0.44572E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.4766
  2.5061  1.8710  0.9769  0.9769  1.0520

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      3158.96111844
  Ewald energy   TEWEN  =    -49540.64758663
  -Hartree energ DENC   =    -17291.03584420
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      3631.61613708
  PAW double counting   =    101762.79012626  -101759.02942522
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -8039.88763689
  atomic energy  EATOM  =     67142.68628395
  ---------------------------------------------------
  free energy    TOTEN  =      -934.54682722 eV

  energy without entropy =     -934.54682722  energy(sigma->0) =     -934.54682722


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




----------------------------------------- Iteration    9(   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    0.71: real time    0.72
    ORTHCH:  cpu time    0.12: real time    0.12
       DOS:  cpu time    0.00: real time    0.00
    --------------------------------------------
      LOOP:  cpu time    1.21: real time    1.22

 eigenvalue-minimisations  :  3472
 total energy-change (2. order) :-0.6050686E-07  (-0.5314727E-06)
 number of electron     864.0000002 magnetization 
 augmentation part      122.8600130 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      3158.96111844
  Ewald energy   TEWEN  =    -49540.64758663
  -Hartree energ DENC   =    -17291.03701481
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      3631.61632361
  PAW double counting   =    101762.77632552  -101759.01449952
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -8039.88777784
  atomic energy  EATOM  =     67142.68628395
  ---------------------------------------------------
  free energy    TOTEN  =      -934.54682728 eV

  energy without entropy =     -934.54682728  energy(sigma->0) =     -934.54682728


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




 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 -71.4638       2 -71.4607       3 -71.4899       4 -71.4907       5 -71.4605
       6 -71.4635       7 -71.5036       8 -71.4791       9 -71.5022      10 -71.5029
      11 -71.4792      12 -71.5039      13 -71.4959      14 -71.4621      15 -71.4981
      16 -71.4983      17 -71.4621      18 -71.4958      19 -71.4461      20 -71.4817
      21 -71.4266      22 -71.4268      23 -71.4819      24 -71.4455      25 -71.5213
      26 -71.4995      27 -71.5714      28 -71.5712      29 -71.4992      30 -71.5213
      31 -71.5050      32 -71.4950      33 -71.5531      34 -71.5533      35 -71.4954
      36 -71.5045      37 -71.7701      38 -71.7407      39 -71.7326      40 -71.7324
      41 -71.7409      42 -71.7697      43 -71.7332      44 -71.7335      45 -71.6964
      46 -71.6966      47 -71.7338      48 -71.7329      49 -71.6789      50 -71.7293
      51 -71.6854      52 -71.6855      53 -71.7291      54 -71.6784      55 -71.6701
      56 -71.6929      57 -71.6763      58 -71.6769      59 -71.6931      60 -71.6699
      61 -71.7789      62 -71.7056      63 -71.7196      64 -71.7199      65 -71.7055
      66 -71.7791      67 -71.7301      68 -71.6950      69 -71.6997      70 -71.7002
      71 -71.6949      72 -71.7301      73 -71.2932      74 -71.0933      75 -71.1522
      76 -71.1530      77 -71.0932      78 -71.2931      79 -44.6312      80 -44.5904
      81 -44.6289      82 -44.6293      83 -44.5903      84 -44.6313      85 -44.6864
      86 -44.5911      87 -44.6173      88 -44.6180      89 -44.5909      90 -44.6865
      91 -44.6254      92 -44.6095      93 -44.6229      94 -44.6233      95 -44.6091
      96 -44.6248      97 -44.7972      98 -44.9541      99 -44.8771     100 -44.9541
     101 -44.7966     102 -44.8774     103 -44.8362     104 -44.8693     105 -44.9042
     106 -44.9051     107 -44.8697     108 -44.8359     109 -86.5115     110 -86.5398
     111 -86.5217     112 -86.5222     113 -86.5397     114 -86.5112     115 -86.6016
     116 -86.5510     117 -86.5617     118 -86.5619     119 -86.5512     120 -86.6016
     121 -86.5708     122 -86.5435     123 -86.5442     124 -86.5446     125 -86.5435
     126 -86.5706     127 -35.7895     128 -35.7710     129 -36.2506     130 -36.2562
     131 -35.7711     132 -35.7882
 
 
 
 E-fermi :   2.0879     XC(G=0): -10.0060     alpha+bet :-11.5698


 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -36.0610      2.00000
      2     -36.0609      2.00000
      3     -36.0195      2.00000
      4     -36.0187      2.00000
      5     -35.9922      2.00000
      6     -35.9920      2.00000
      7     -35.9908      2.00000
      8     -35.9904      2.00000
      9     -35.9545      2.00000
     10     -35.9542      2.00000
     11     -35.9195      2.00000
     12     -35.9189      2.00000
     13     -35.8056      2.00000
     14     -35.8055      2.00000
     15     -35.7593      2.00000
     16     -35.7586      2.00000
     17     -35.7568      2.00000
     18     -35.7560      2.00000
     19     -35.7524      2.00000
     20     -35.7520      2.00000
     21     -35.7483      2.00000
     22     -35.7479      2.00000
     23     -35.7402      2.00000
     24     -35.7395      2.00000
     25     -35.7320      2.00000
     26     -35.7314      2.00000
     27     -35.7159      2.00000
     28     -35.7148      2.00000
     29     -35.7141      2.00000
     30     -35.7126      2.00000
     31     -18.3252      2.00000
     32     -18.3091      2.00000
     33     -18.3001      2.00000
     34     -18.2998      2.00000
     35     -18.2744      2.00000
     36     -18.2669      2.00000
     37     -18.2638      2.00000
     38     -18.2522      2.00000
     39     -18.2469      2.00000
     40     -18.2143      2.00000
     41     -18.2028      2.00000
     42     -18.1794      2.00000
     43     -18.1725      2.00000
     44     -18.1610      2.00000
     45     -18.1350      2.00000
     46     -18.1335      2.00000
     47     -18.0858      2.00000
     48     -18.0475      2.00000
     49     -17.5655      2.00000
     50     -17.4520      2.00000
     51     -17.4464      2.00000
     52     -17.2975      2.00000
     53     -17.2885      2.00000
     54     -17.2768      2.00000
     55     -17.2497      2.00000
     56     -17.2420      2.00000
     57     -17.2381      2.00000
     58     -17.2341      2.00000
     59     -17.2317      2.00000
     60     -17.2285      2.00000
     61     -17.2086      2.00000
     62     -17.1865      2.00000
     63     -17.1859      2.00000
     64     -17.1788      2.00000
     65     -17.1752      2.00000
     66     -17.1692      2.00000
     67     -17.1612      2.00000
     68     -17.1496      2.00000
     69     -17.1317      2.00000
     70     -17.1132      2.00000
     71     -17.1074      2.00000
     72     -17.0976      2.00000
     73     -17.0898      2.00000
     74     -17.0856      2.00000
     75     -17.0808      2.00000
     76     -17.0792      2.00000
     77     -17.0789      2.00000
     78     -17.0738      2.00000
     79     -17.0736      2.00000
     80     -17.0553      2.00000
     81     -17.0543      2.00000
     82     -17.0484      2.00000
     83     -17.0434      2.00000
     84     -17.0390      2.00000
     85     -17.0365      2.00000
     86     -17.0294      2.00000
     87     -17.0254      2.00000
     88     -17.0064      2.00000
     89     -16.9938      2.00000
     90     -16.9634      2.00000
     91     -16.9611      2.00000
     92     -16.9492      2.00000
     93     -16.9344      2.00000
     94     -16.9290      2.00000
     95     -16.9154      2.00000
     96     -16.9146      2.00000
     97     -16.9085      2.00000
     98     -16.8992      2.00000
     99     -16.8957      2.00000
    100     -16.8895      2.00000
    101     -16.8835      2.00000
    102     -16.8824      2.00000
    103     -16.8801      2.00000
    104     -16.8786      2.00000
    105     -16.8723      2.00000
    106     -16.8684      2.00000
    107     -16.8640      2.00000
    108     -16.8622      2.00000
    109     -16.8582      2.00000
    110     -16.8522      2.00000
    111     -16.8502      2.00000
    112     -16.8465      2.00000
    113     -16.8446      2.00000
    114     -16.8438      2.00000
    115     -16.8360      2.00000
    116     -16.8067      2.00000
    117     -16.8064      2.00000
    118     -16.7904      2.00000
    119     -16.7831      2.00000
    120     -16.7767      2.00000
    121     -16.7751      2.00000
    122     -16.7299      2.00000
    123     -16.7266      2.00000
    124     -16.7023      2.00000
    125     -16.6956      2.00000
    126     -16.6916      2.00000
    127     -16.6858      2.00000
    128     -16.6855      2.00000
    129     -16.6818      2.00000
    130     -16.6763      2.00000
    131     -16.6467      2.00000
    132     -16.6444      2.00000
    133     -16.6344      2.00000
    134     -16.6279      2.00000
    135     -16.6160      2.00000
    136     -16.6134      2.00000
    137     -16.6018      2.00000
    138     -16.5949      2.00000
    139     -15.5865      2.00000
    140     -15.4542      2.00000
    141     -15.4433      2.00000
    142     -15.4306      2.00000
    143     -15.4223      2.00000
    144     -15.3961      2.00000
    145     -15.3916      2.00000
    146     -15.3714      2.00000
    147     -15.3704      2.00000
    148     -15.3617      2.00000
    149     -15.3508      2.00000
    150     -15.3430      2.00000
    151     -15.3283      2.00000
    152     -15.3184      2.00000
    153     -15.3159      2.00000
    154     -15.3097      2.00000
    155     -15.2630      2.00000
    156     -15.2462      2.00000
    157     -15.2417      2.00000
    158     -15.2368      2.00000
    159     -15.2324      2.00000
    160     -15.2286      2.00000
    161     -15.2207      2.00000
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    381       1.1698      2.00000
    382       1.1732      2.00000
    383       1.1746      2.00000
    384       1.1888      2.00000
    385       1.2115      2.00000
    386       1.2135      2.00000
    387       1.2223      2.00000
    388       1.2254      2.00000
    389       1.2389      2.00000
    390       1.2466      2.00000
    391       1.2572      2.00000
    392       1.2616      2.00000
    393       1.2836      2.00000
    394       1.2862      2.00000
    395       1.3017      2.00000
    396       1.3132      2.00000
    397       1.3374      2.00000
    398       1.3379      2.00000
    399       1.3539      2.00000
    400       1.3707      2.00000
    401       1.3763      2.00000
    402       1.3852      2.00000
    403       1.4071      2.00000
    404       1.4191      2.00000
    405       1.4391      2.00000
    406       1.4492      2.00000
    407       1.4696      2.00000
    408       1.4737      2.00000
    409       1.4939      2.00000
    410       1.5022      2.00000
    411       1.5132      2.00000
    412       1.5228      2.00000
    413       1.5454      2.00000
    414       1.5518      2.00000
    415       1.5587      2.00000
    416       1.5633      2.00000
    417       1.5691      2.00000
    418       1.5844      2.00000
    419       1.5965      2.00000
    420       1.6089      2.00000
    421       1.6211      2.00000
    422       1.6273      2.00000
    423       1.6433      2.00000
    424       1.6649      2.00000
    425       1.6679      2.00000
    426       1.7304      2.00000
    427       1.7849      2.00000
    428       1.7936      2.00000
    429       1.7961      2.00000
    430       1.8003      2.00000
    431       1.8144      2.00000
    432       1.8150      2.00000
    433       7.6345      0.00000
    434       8.1057      0.00000
    435       8.1417      0.00000
    436       8.1750      0.00000
    437       8.1771      0.00000
    438       8.4035      0.00000
    439       8.4380      0.00000
    440       8.4572      0.00000
    441       8.4677      0.00000
    442       8.4793      0.00000
    443       8.5056      0.00000
    444       8.5532      0.00000
    445       8.5542      0.00000
    446       8.5972      0.00000
    447       8.6308      0.00000
    448       8.6350      0.00000
    449       8.6769      0.00000
    450       8.7541      0.00000
    451       8.7763      0.00000
    452       8.7816      0.00000
    453       8.8246      0.00000
    454       8.8417      0.00000
    455       8.8740      0.00000
    456       8.8825      0.00000
    457       8.8991      0.00000
    458       8.9115      0.00000
    459       8.9203      0.00000
    460       8.9401      0.00000
    461       8.9467      0.00000
    462       8.9619      0.00000
    463       8.9690      0.00000
    464       9.0061      0.00000
    465       9.0230      0.00000
    466       9.0632      0.00000
    467       9.0879      0.00000
    468       9.0936      0.00000
    469       9.1256      0.00000
    470       9.1443      0.00000
    471       9.1500      0.00000
    472       9.1624      0.00000
    473       9.1684      0.00000
    474       9.1837      0.00000
    475       9.2250      0.00000
    476       9.2355      0.00000
    477       9.2364      0.00000
    478       9.2479      0.00000
    479       9.2513      0.00000
    480       9.2740      0.00000
    481       9.3115      0.00000
    482       9.3256      0.00000
    483       9.3278      0.00000
    484       9.3462      0.00000
    485       9.3558      0.00000
    486       9.3636      0.00000
    487       9.3700      0.00000
    488       9.3763      0.00000
    489       9.3799      0.00000
    490       9.4069      0.00000
    491       9.4145      0.00000
    492       9.4172      0.00000
    493       9.4269      0.00000
    494       9.4358      0.00000
    495       9.4382      0.00000
    496       9.4530      0.00000
    497       9.4590      0.00000
    498       9.4630      0.00000
    499       9.4648      0.00000
    500       9.4836      0.00000
    501       9.4865      0.00000
    502       9.5047      0.00000
    503       9.5175      0.00000
    504       9.5414      0.00000
    505       9.5758      0.00000
    506       9.5772      0.00000
    507       9.5942      0.00000
    508       9.5973      0.00000
    509       9.6412      0.00000
    510       9.6423      0.00000
    511       9.6718      0.00000
    512       9.6744      0.00000
    513       9.6962      0.00000
    514       9.7024      0.00000
    515       9.7460      0.00000
    516       9.7582      0.00000
    517       9.7587      0.00000
    518       9.7906      0.00000
    519       9.8051      0.00000
    520       9.8425      0.00000
    521       9.8574      0.00000
    522       9.9118      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
 12.370 -15.066   0.026  -0.066  -0.039  -0.032   0.083   0.050
-15.066  18.370  -0.033   0.084   0.050   0.041  -0.106  -0.063
  0.026  -0.033  -8.561   0.029   0.019  10.300  -0.039  -0.025
 -0.066   0.084   0.029  -8.638  -0.050  -0.039  10.404   0.067
 -0.039   0.050   0.019  -0.050  -8.583  -0.025   0.067  10.330
 -0.032   0.041  10.300  -0.039  -0.025 -12.243   0.052   0.034
  0.083  -0.106  -0.039  10.404   0.067   0.052 -12.382  -0.090
  0.050  -0.063  -0.025   0.067  10.330   0.034  -0.090 -12.283
 total augmentation occupancy for first ion, spin component:           1
  2.912   0.518  -0.096   0.249   0.151  -0.041   0.110   0.066
  0.518   0.137  -0.091   0.234   0.141  -0.022   0.061   0.036
 -0.096  -0.091   2.209  -0.044  -0.039   0.265  -0.041  -0.029
  0.249   0.234  -0.044   2.381   0.104  -0.041   0.381   0.075
  0.151   0.141  -0.039   0.104   2.245  -0.029   0.075   0.296
 -0.041  -0.022   0.265  -0.041  -0.029   0.036  -0.012  -0.008
  0.110   0.061  -0.041   0.381   0.075  -0.012   0.071   0.022
  0.066   0.036  -0.029   0.075   0.296  -0.008   0.022   0.046


------------------------ 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    0.44: real time    0.44
    STRESS:  cpu time    1.33: real time    1.33
    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  3158.96112  3158.96112  3158.96112
  Ewald  -16840.05248-16849.85929-15851.20426    -6.56158     5.28268   -79.86898
  Hartree  5617.55426  5612.63530  6060.84633    -1.77332    -3.28731   -17.81647
  E(xc)   -4053.22129 -4053.26583 -4048.56198    -0.00633     0.00001    -0.24101
  Local   -2038.60599 -2030.45414 -3391.55170     7.72078    -1.28938    79.80302
  n-local -2180.06192 -2181.33055 -2195.62254    -0.19589     0.66574    -0.96540
  augment  1163.84042  1164.47247  1164.09424     0.03844    -0.05587     1.23572
  Kinetic 15125.15197 15134.96999 15057.39908     1.21609    -1.92219    19.67651
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total     -46.43391   -43.87092   -45.63970     0.43821    -0.60631     1.82338
  in kB     -45.40647   -42.90019   -44.62983     0.42851    -0.59290     1.78303
  external pressure =      -44.31 kB  Pullay stress =        0.00 kB


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

  length of vectors
     9.552156448  9.552156448 20.734550476     0.120883755  0.120883755  0.048228680


 FORCES acting on ions
    electron-ion (+dipol)            ewald-force                    non-local-force                 convergence-correction
 -----------------------------------------------------------------------------------------------
   0.831E+02 -.140E+01 0.979E+02   -.992E+02 0.119E+02 -.125E+03   0.161E+02 -.105E+02 0.269E+02   -.563E-03 0.549E-03 -.171E-02
   0.837E+02 -.164E+01 0.931E+02   -.989E+02 0.129E+02 -.121E+03   0.152E+02 -.112E+02 0.278E+02   0.191E-04 0.161E-03 0.849E-03
   0.935E+02 0.624E+01 0.110E+03   -.111E+03 0.335E+01 -.137E+03   0.171E+02 -.959E+01 0.270E+02   0.726E-04 0.106E-03 -.270E-03
   -.935E+02 -.622E+01 -.110E+03   0.111E+03 -.338E+01 0.137E+03   -.171E+02 0.960E+01 -.270E+02   -.867E-04 -.102E-03 0.259E-03
   -.837E+02 0.166E+01 -.931E+02   0.989E+02 -.129E+02 0.121E+03   -.152E+02 0.112E+02 -.278E+02   -.176E-04 -.146E-03 -.860E-03
   -.832E+02 0.134E+01 -.980E+02   0.992E+02 -.118E+02 0.125E+03   -.161E+02 0.105E+02 -.269E+02   0.570E-03 -.556E-03 0.172E-02
   -.449E+02 0.791E+02 0.101E+03   0.453E+02 -.997E+02 -.128E+03   -.434E+00 0.207E+02 0.270E+02   -.994E-04 0.166E-03 -.444E-03
   -.401E+02 0.756E+02 0.913E+02   0.383E+02 -.950E+02 -.119E+03   0.174E+01 0.194E+02 0.274E+02   -.152E-04 0.201E-03 0.100E-02
   -.517E+02 0.797E+02 0.112E+03   0.533E+02 -.100E+03 -.139E+03   -.162E+01 0.205E+02 0.267E+02   -.753E-04 0.265E-03 0.128E-04
   0.516E+02 -.797E+02 -.112E+03   -.533E+02 0.100E+03 0.139E+03   0.162E+01 -.205E+02 -.267E+02   0.833E-04 -.263E-03 -.308E-05
   0.401E+02 -.756E+02 -.913E+02   -.383E+02 0.950E+02 0.119E+03   -.173E+01 -.194E+02 -.274E+02   0.771E-05 -.210E-03 -.101E-02
   0.449E+02 -.790E+02 -.101E+03   -.454E+02 0.996E+02 0.128E+03   0.438E+00 -.207E+02 -.270E+02   0.913E-04 -.166E-03 0.407E-03
   -.391E+02 -.769E+02 0.998E+02   0.558E+02 0.862E+02 -.127E+03   -.167E+02 -.931E+01 0.276E+02   -.279E-03 0.187E-04 -.800E-03
   -.426E+02 -.715E+02 0.925E+02   0.597E+02 0.794E+02 -.120E+03   -.171E+02 -.795E+01 0.278E+02   -.676E-04 -.202E-03 0.930E-03
   -.409E+02 -.826E+02 0.112E+03   0.575E+02 0.931E+02 -.139E+03   -.166E+02 -.105E+02 0.271E+02   -.162E-03 -.152E-03 -.171E-03
   0.409E+02 0.826E+02 -.112E+03   -.575E+02 -.931E+02 0.139E+03   0.166E+02 0.105E+02 -.271E+02   0.167E-03 0.167E-03 0.158E-03
   0.426E+02 0.715E+02 -.925E+02   -.597E+02 -.794E+02 0.120E+03   0.171E+02 0.795E+01 -.278E+02   0.639E-04 0.193E-03 -.934E-03
   0.391E+02 0.770E+02 -.999E+02   -.558E+02 -.862E+02 0.127E+03   0.167E+02 0.932E+01 -.276E+02   0.270E-03 -.250E-04 0.788E-03
   -.874E+02 -.282E+01 0.966E+02   0.104E+03 -.761E+01 -.124E+03   -.166E+02 0.105E+02 0.271E+02   -.544E-04 -.277E-03 -.319E-02
   -.105E+03 -.712E+01 0.106E+03   0.124E+03 -.142E+01 -.132E+03   -.186E+02 0.854E+01 0.264E+02   0.400E-04 -.489E-04 -.349E-03
   -.900E+02 -.259E+01 0.107E+03   0.108E+03 -.625E+01 -.133E+03   -.184E+02 0.879E+01 0.267E+02   0.280E-04 -.566E-03 0.255E-02
   0.900E+02 0.256E+01 -.107E+03   -.108E+03 0.627E+01 0.133E+03   0.184E+02 -.878E+01 -.267E+02   -.445E-05 0.568E-03 -.257E-02
   0.105E+03 0.713E+01 -.106E+03   -.124E+03 0.141E+01 0.132E+03   0.186E+02 -.854E+01 -.264E+02   -.497E-04 0.609E-04 0.393E-03
   0.874E+02 0.285E+01 -.966E+02   -.104E+03 0.760E+01 0.124E+03   0.166E+02 -.105E+02 -.271E+02   0.341E-04 0.276E-03 0.319E-02
   0.414E+02 -.760E+02 0.912E+02   -.399E+02 0.951E+02 -.119E+03   -.142E+01 -.191E+02 0.274E+02   0.102E-03 -.332E-03 -.239E-02
   0.591E+02 -.845E+02 0.106E+03   -.602E+02 0.104E+03 -.133E+03   0.106E+01 -.199E+02 0.269E+02   -.109E-04 -.977E-04 -.389E-03
   0.479E+02 -.791E+02 0.108E+03   -.466E+02 0.978E+02 -.136E+03   -.136E+01 -.187E+02 0.277E+02   0.314E-03 -.671E-03 0.393E-02
   -.480E+02 0.791E+02 -.108E+03   0.467E+02 -.978E+02 0.136E+03   0.136E+01 0.187E+02 -.277E+02   -.332E-03 0.681E-03 -.392E-02
   -.591E+02 0.845E+02 -.106E+03   0.602E+02 -.104E+03 0.133E+03   -.106E+01 0.199E+02 -.269E+02   0.142E-04 0.843E-04 0.438E-03
   -.413E+02 0.761E+02 -.911E+02   0.399E+02 -.951E+02 0.119E+03   0.143E+01 0.191E+02 -.274E+02   -.929E-04 0.335E-03 0.237E-02
   0.439E+02 0.775E+02 0.895E+02   -.616E+02 -.864E+02 -.116E+03   0.176E+02 0.894E+01 0.267E+02   0.344E-03 0.171E-03 -.284E-02
   0.463E+02 0.953E+02 0.105E+03   -.634E+02 -.107E+03 -.131E+03   0.170E+02 0.113E+02 0.265E+02   -.687E-04 0.532E-04 -.440E-03
   0.396E+02 0.831E+02 0.109E+03   -.565E+02 -.942E+02 -.136E+03   0.169E+02 0.111E+02 0.268E+02   0.459E-03 0.627E-03 0.348E-02
   -.396E+02 -.831E+02 -.109E+03   0.565E+02 0.942E+02 0.136E+03   -.169E+02 -.111E+02 -.268E+02   -.472E-03 -.654E-03 -.349E-02
   -.464E+02 -.953E+02 -.105E+03   0.634E+02 0.107E+03 0.131E+03   -.170E+02 -.113E+02 -.264E+02   0.637E-04 -.543E-04 0.472E-03
   -.439E+02 -.775E+02 -.895E+02   0.616E+02 0.864E+02 0.116E+03   -.177E+02 -.893E+01 -.267E+02   -.331E-03 -.148E-03 0.285E-02
   -.618E+02 -.278E+02 -.215E+01   0.876E+02 0.471E+02 0.243E+01   -.258E+02 -.193E+02 -.312E+00   -.325E-03 -.346E-03 -.247E-02
   -.643E+02 -.219E+02 -.460E+01   0.902E+02 0.407E+02 0.400E+01   -.259E+02 -.188E+02 0.599E+00   0.310E-04 -.143E-04 0.104E-02
   -.656E+02 -.260E+02 0.129E+02   0.912E+02 0.455E+02 -.132E+02   -.256E+02 -.195E+02 0.273E+00   -.207E-04 -.327E-04 0.147E-02
   0.656E+02 0.260E+02 -.129E+02   -.912E+02 -.456E+02 0.132E+02   0.256E+02 0.195E+02 -.275E+00   -.534E-05 -.515E-06 -.147E-02
   0.643E+02 0.218E+02 0.463E+01   -.902E+02 -.406E+02 -.403E+01   0.259E+02 0.188E+02 -.596E+00   -.106E-04 0.241E-04 -.102E-02
   0.618E+02 0.278E+02 0.211E+01   -.876E+02 -.471E+02 -.239E+01   0.258E+02 0.193E+02 0.313E+00   0.328E-03 0.349E-03 0.246E-02
   0.553E+02 -.433E+02 -.647E+01   -.852E+02 0.557E+02 0.689E+01   0.299E+02 -.124E+02 -.417E+00   0.537E-04 -.255E-04 -.259E-02
   0.507E+02 -.453E+02 -.967E+01   -.800E+02 0.581E+02 0.965E+01   0.292E+02 -.129E+02 0.263E-01   -.500E-04 -.130E-03 0.103E-02
   0.566E+02 -.425E+02 0.308E+01   -.866E+02 0.552E+02 -.234E+01   0.300E+02 -.127E+02 -.750E+00   -.106E-03 0.662E-04 0.165E-02
   -.566E+02 0.425E+02 -.307E+01   0.866E+02 -.552E+02 0.233E+01   -.300E+02 0.127E+02 0.744E+00   0.102E-03 -.570E-04 -.166E-02
   -.507E+02 0.453E+02 0.972E+01   0.799E+02 -.582E+02 -.969E+01   -.292E+02 0.129E+02 -.238E-01   0.297E-04 0.131E-03 -.101E-02
   -.553E+02 0.433E+02 0.642E+01   0.852E+02 -.556E+02 -.684E+01   -.299E+02 0.124E+02 0.417E+00   -.480E-04 0.213E-04 0.258E-02
   0.581E+01 0.665E+02 -.977E+00   -.128E+01 -.983E+02 0.454E+00   -.453E+01 0.318E+02 0.563E+00   0.479E-03 -.532E-03 -.250E-02
   0.134E+02 0.672E+02 -.583E+01   -.986E+01 -.989E+02 0.522E+01   -.351E+01 0.317E+02 0.606E+00   -.189E-04 -.112E-03 0.107E-02
   0.809E+01 0.658E+02 0.848E+01   -.413E+01 -.978E+02 -.855E+01   -.396E+01 0.320E+02 0.605E-01   0.294E-03 -.405E-03 0.144E-02
   -.807E+01 -.658E+02 -.846E+01   0.412E+01 0.978E+02 0.852E+01   0.396E+01 -.320E+02 -.625E-01   -.292E-03 0.408E-03 -.144E-02
   -.134E+02 -.672E+02 0.586E+01   0.986E+01 0.989E+02 -.525E+01   0.351E+01 -.317E+02 -.605E+00   0.345E-04 0.877E-04 -.106E-02
   -.585E+01 -.665E+02 0.940E+00   0.132E+01 0.983E+02 -.419E+00   0.454E+01 -.318E+02 -.562E+00   -.476E-03 0.554E-03 0.249E-02
   -.827E+02 0.112E+02 -.605E+01   0.111E+03 0.401E+01 0.696E+01   -.280E+02 -.152E+02 -.953E+00   0.484E-03 0.374E-03 -.226E-02
   -.872E+02 0.118E+02 -.157E+02   0.116E+03 0.287E+01 0.178E+02   -.286E+02 -.146E+02 -.208E+01   0.925E-05 0.115E-03 0.981E-03
   -.863E+02 0.134E+02 0.701E+01   0.115E+03 0.146E+01 -.724E+01   -.285E+02 -.148E+02 0.240E+00   0.112E-03 0.194E-04 0.127E-02
   0.863E+02 -.134E+02 -.694E+01   -.115E+03 -.146E+01 0.717E+01   0.285E+02 0.148E+02 -.229E+00   -.917E-04 -.150E-04 -.128E-02
   0.872E+02 -.118E+02 0.157E+02   -.116E+03 -.288E+01 -.178E+02   0.286E+02 0.146E+02 0.207E+01   0.152E-04 -.103E-03 -.962E-03
   0.827E+02 -.112E+02 0.597E+01   -.111E+03 -.398E+01 -.687E+01   0.280E+02 0.152E+02 0.940E+00   -.490E-03 -.381E-03 0.226E-02
   0.329E+02 -.741E+02 0.575E+01   -.596E+02 0.910E+02 -.722E+01   0.267E+02 -.170E+02 0.153E+01   0.142E-03 -.461E-03 -.220E-02
   0.334E+02 -.832E+02 -.842E+01   -.605E+02 0.101E+03 0.945E+01   0.270E+02 -.176E+02 -.102E+01   0.345E-04 0.411E-05 0.104E-02
   0.332E+02 -.782E+02 0.182E+02   -.603E+02 0.951E+02 -.198E+02   0.271E+02 -.169E+02 0.162E+01   0.210E-03 -.110E-03 0.118E-02
   -.332E+02 0.782E+02 -.182E+02   0.604E+02 -.951E+02 0.198E+02   -.271E+02 0.169E+02 -.162E+01   -.183E-03 0.930E-04 -.118E-02
   -.334E+02 0.832E+02 0.844E+01   0.605E+02 -.101E+03 -.945E+01   -.270E+02 0.176E+02 0.102E+01   -.419E-04 -.102E-04 -.102E-02
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 -----------------------------------------------------------------------------------------------
   0.201E-01 -.991E-02 0.203E-01   -.803E-13 -.273E-12 0.270E-12   -.204E-01 0.104E-01 -.190E-01   0.158E-04 -.296E-04 -.108E-03
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      2.89074      0.71839      0.44674         0.012686     -0.007641      0.067698
      2.95537      0.75178      7.35034        -0.002809      0.001729     -0.000599
      2.87822      0.70142     14.28582         0.006985      0.000396      0.023729
      1.89890      7.57077      6.44897        -0.006813     -0.000771     -0.025157
      1.82281      7.52098     13.38417         0.002061     -0.002402      0.000779
      1.88665      7.55409     20.28762        -0.011977      0.007688     -0.067069
      7.53728      2.09551      0.49618         0.020298      0.066629     -0.008790
      7.44226      2.16382      7.36850        -0.000177      0.005197      0.006138
      7.59469      2.08829     14.33537         0.002385     -0.018956     -0.029843
     -2.81701      6.18410      6.39926        -0.001529      0.020058      0.030316
     -2.66465      6.10864     13.36609         0.000238     -0.005031     -0.006513
     -2.76034      6.17709     20.23827        -0.020697     -0.066293      0.008826
      3.92964      5.40630      0.45860         0.008451     -0.041963      0.047196
      3.93269      5.34805      7.36434         0.002730     -0.004275      0.000174
      3.93289      5.47054     14.31058         0.009126      0.000424     -0.009582
      0.84472      2.80172      6.42402        -0.009377     -0.000471      0.009027
      0.84511      2.92433     13.37023        -0.002607      0.004258     -0.000154
      0.84763      2.86605     20.27586        -0.008406      0.042501     -0.045829
      1.86869      7.55001      3.94453         0.024950      0.029196     -0.053886
      2.00076      7.63060     10.89149        -0.000748     -0.000374      0.002792
      1.96856      7.61921     17.79122        -0.043264     -0.043174     -0.104067
      2.80822      0.65266      2.94310         0.042759      0.043565      0.104052
      2.77692      0.64179      9.84306         0.000258      0.000242     -0.003506
      2.90913      0.72264     16.79012        -0.025116     -0.029883      0.055629
     -2.68298      6.09365      3.90039         0.028849     -0.015261      0.049545
     -2.77627      6.15783     10.86745         0.002961      0.002322     -0.004551
     -2.67811      6.10385     17.73074        -0.069627      0.074653      0.008339
      7.45534      2.16861      3.00374         0.069229     -0.074030     -0.008262
      7.55444      2.11454      9.86706        -0.003591     -0.002130      0.004720
      7.46033      2.17864     16.83418        -0.027877      0.016193     -0.049471
      0.80844      2.87365      3.92554        -0.008063      0.023635      0.034039
      0.82023      2.76104     10.87313        -0.002527     -0.002442      0.000992
      0.81502      2.77530     17.77302        -0.022091      0.019355     -0.065749
      3.96237      5.49714      2.96153         0.021851     -0.019070      0.064430
      3.95755      5.51164      9.86143         0.002998      0.002082     -0.000608
      3.96903      5.39842     16.80905         0.008038     -0.023150     -0.033484
     -0.83733      4.01349      1.73724        -0.019559     -0.023968     -0.031852
     -0.83845      4.01964      8.61717         0.002941      0.005255     -0.000360
     -0.84830      4.03503     15.56090        -0.002388      0.003663      0.012725
      5.62583      4.23745      5.17382         0.001758     -0.004416     -0.012539
      5.61636      4.25275     12.11728        -0.002811     -0.004268      0.000212
      5.61471      4.25876     18.99725         0.020511      0.025431      0.032173
      1.70881      5.51422      1.74546        -0.016074     -0.028699     -0.003471
      1.70939      5.53005      8.64568        -0.003154     -0.000939      0.000507
      1.71013      5.52335     15.58555        -0.013310     -0.005198     -0.006184
      3.06741      2.74909      5.14902         0.013416      0.004764      0.005340
      3.06845      2.74241     12.08890         0.002296      0.001052     -0.000554
      3.06857      2.75826     18.98912         0.015377      0.029323      0.003599
     -0.84780      6.99088      1.69306        -0.008023     -0.044691      0.037961
     -0.87861      6.98262      8.60822        -0.001890     -0.002435     -0.002420
     -0.84290      6.99855     15.53841        -0.010624      0.007475     -0.001577
      5.62052      1.27388      5.19629         0.010800     -0.006453      0.001437
      5.65650      1.28995     12.12632         0.001258      0.001323      0.002019
      5.62493      1.28136     19.04127         0.008643      0.044565     -0.038237
      5.00800      1.04166      1.76337         0.003552     -0.029349     -0.043759
      5.02249      1.01516      8.73550        -0.001932      0.003011     -0.000196
      5.04777      1.03634     15.52303        -0.021539      0.004699      0.003042
     -0.27029      7.23625      5.21107         0.021150     -0.006507     -0.002692
     -0.24465      7.25732     11.99942         0.002610     -0.002562      0.000197
     -0.23092      7.23063     18.97157        -0.004197      0.028738      0.043317
      6.15962      3.84414      1.66762        -0.039457     -0.071976      0.051695
      6.15212      3.85399      8.69192         0.001227     -0.000943     -0.002675
      6.15083      3.82137     15.47976        -0.000216      0.007447      0.000480
     -1.37333      4.45090      5.25480         0.000329     -0.005875     -0.000620
     -1.37421      4.41848     12.04291        -0.001409      0.001129      0.002619
     -1.38240      4.42852     19.06704         0.040747      0.072256     -0.051667
      3.17853      3.41323      1.78214        -0.017842      0.001935      0.005480
      3.14471      3.40299      8.72839         0.002523      0.002891      0.001380
      3.15681      3.40483     15.53145         0.001837     -0.003682      0.004458
      1.62060      4.86746      5.20300        -0.002196      0.003370     -0.005017
      1.63310      4.86948     12.00632        -0.002084     -0.002229     -0.001079
      1.59877      4.85922     18.95245         0.017998     -0.002751     -0.005060
      0.01944      0.01052      1.59861         0.001989     -0.045249      0.119876
      9.54520      0.00266      8.26737         0.001780      0.000456     -0.002835
     -4.75152      8.25983     15.79621        -0.009566      0.002584      0.058765
      9.52902      0.01238      4.93855         0.009546     -0.002471     -0.058761
     -4.76735      8.26983     12.46696        -0.001741     -0.000602      0.003174
     -4.79467      8.26216     19.13540        -0.011231      0.045317     -0.097273
      1.19728      2.12635      1.75723         0.059752     -0.025200      0.015724
      1.18239      2.04404      8.64450         0.002339     -0.000883      0.001197
      1.19919      2.07040     15.53670         0.027086     -0.021915     -0.000709
      3.57821      6.20188      5.19786        -0.026645      0.021476      0.001101
      3.59533      6.22849     12.09010        -0.002450      0.001037     -0.000935
      3.58004      6.14590     18.97733        -0.059907      0.025378     -0.016793
      2.37161      8.26499      1.74860         0.025734     -0.001508     -0.005398
      7.18591      0.00704      8.65646        -0.002864     -0.003179     -0.005160
      2.39891      8.26295     15.55581        -0.019731     -0.024585      0.021329
      2.37854      0.00946      5.17881         0.020153      0.024874     -0.021281
     -2.40806      8.26534     12.07808         0.002533      0.003484      0.005741
      2.40554      0.00744     18.98608        -0.025967      0.002138      0.004270
     -3.57257      6.16102      1.75497         0.031304      0.122232     -0.041122
      5.95195      6.23223      8.64093        -0.001667      0.003280      0.004453
     -3.56728      6.18246     15.53168         0.000510      0.023896     -0.006786
      8.34479      2.08985      5.20285        -0.000903     -0.023726      0.006842
     -1.17411      2.04027     12.09367         0.001400     -0.003443     -0.004172
     -1.20240      2.11201     18.97942        -0.030933     -0.123935      0.041775
      0.02645      5.52035      6.92739         0.014670      0.012587      0.002115
      0.02332      5.51947     13.81207         0.003430      0.011441      0.000758
      0.02894      5.49966      0.00937         0.034968      0.083947     -0.001358
      4.75439      2.75291      6.92264        -0.003423     -0.011536     -0.000923
      4.75123      2.75225     13.80702        -0.014391     -0.012760     -0.000962
      4.74843      2.77264     20.72524        -0.034800     -0.083947      0.000922
      4.83142      2.76788      3.47312        -0.058176     -0.091792      0.000701
      4.79937      2.76627     10.40349        -0.000725     -0.003120      0.000703
      4.80549      2.76280     17.27458        -0.047329     -0.068760      0.001789
     -0.02826      5.50954      3.45992         0.047219      0.068567     -0.002164
     -0.02155      5.50629     10.33112         0.000795      0.002726     -0.000773
     -0.05393      5.50469     17.26152         0.058588      0.092099     -0.000622
      3.66241      0.24548      1.71551        -0.057276      0.047734     -0.100332
      3.66725      0.24443      8.63424         0.002540     -0.002437      0.000256
      3.69309      0.25671     15.53376        -0.019516     -0.017812      0.038986
      1.08446      8.01572      5.20081         0.019140      0.019026     -0.039939
      1.11059      8.02812     12.10038        -0.001955      0.002753      0.000103
      1.11470      8.02676     19.01891         0.058334     -0.046151      0.101738
      7.50286      3.04659      1.72117         0.007438      0.018804     -0.054638
      7.49611      3.05966      8.63510         0.001971      0.002391     -0.000621
      7.50792      3.04960     15.54901        -0.006653      0.039398     -0.036975
     -2.73036      5.22282      5.18562         0.005568     -0.041416      0.035703
     -2.71824      5.21279     12.09950        -0.001178     -0.003345      0.000682
     -2.72567      5.22597     19.01334        -0.008703     -0.021301      0.054528
      3.16094      4.97589      1.73832        -0.039935     -0.022823     -0.087554
      3.15309      4.96358      8.65062         0.001460      0.000430      0.000016
      3.15486      4.96677     15.55738         0.009729      0.003004      0.016672
      1.62262      3.30549      5.17715        -0.009546     -0.002665     -0.016132
      1.62474      3.30890     12.08402        -0.002444     -0.000456     -0.000937
      1.61641      3.29655     18.99622         0.040768      0.022497      0.087805
      9.52177      0.02814      3.95742         0.052788     -0.025408      0.064999
     -4.76085      8.26544     13.44508        -0.000586      0.000118     -0.002089
      9.14820      0.01297     20.03239        -0.004020     -0.062802      0.060518
     -4.37283      8.25986      0.70152         0.013458      0.061807     -0.082730
      9.53874      0.00698      7.28926         0.000473     -0.000098      0.001716
     -4.74434      8.24398     16.77735        -0.053030      0.025648     -0.064963
 -----------------------------------------------------------------------------------
    total drift:                               -0.000361      0.000416      0.001212


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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -934.54682728 eV

  energy  without entropy=     -934.54682728  energy(sigma->0) =     -934.54682728
 
 d Force = 0.3848506E-02[-0.212E-04, 0.772E-02]  d Energy = 0.3862640E-02-0.141E-04
 d Force = 0.3994671E+00[ 0.384E+00, 0.415E+00]  d Ewald  = 0.3995292E+00-0.622E-04


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


    POTLOK:  cpu time    0.04: real time    0.04


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


 stress matrix after NEB project (eV)
    -46.43391      0.43821      1.82338
      0.43821    -43.87092     -0.60631
      1.82338     -0.60631    -45.63970
  FORCES: max atom, RMS     0.134395    0.054973
  FORCE total and by dimension    0.631590    0.123935
  Stress total and by dimension   78.559002   46.433908


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


    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   :      61337.27 KBytes
  max/ min on nodes  :       5753.66       4783.62

    ORTHCH:  cpu time    0.25: real time    0.25
     LOOP+:  cpu time   12.72: real time   12.78


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


    POTLOK:  cpu time    0.03: real time    0.03
    SETDIJ:  cpu time    0.01: real time    0.01
     EDDAV:  cpu time    1.78: real time    1.79
       DOS:  cpu time    0.00: real time    0.00
    CHARGE:  cpu time    0.04: real time    0.04
    MIXING:  cpu time    0.00: real time    0.00
    --------------------------------------------
      LOOP:  cpu time    1.86: real time    1.87

 eigenvalue-minimisations  :  4248
 total energy-change (2. order) :-0.4567770E-02  (-0.2179112E+00)
 number of electron     863.9999998 magnetization 
 augmentation part      122.8610061 magnetization 

 Broyden mixing:
  rms(total) = 0.39937E-01    rms(broyden)= 0.39806E-01
  rms(prec ) = 0.40700E-01
  weight for this iteration     100.00

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      3158.96111844
  Ewald energy   TEWEN  =    -49541.24487898
  -Hartree energ DENC   =    -17290.45429464
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      3631.61478658
  PAW double counting   =    101762.78843797  -101759.02599024
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -8039.87685807
  atomic energy  EATOM  =     67142.68628395
  ---------------------------------------------------
  free energy    TOTEN  =      -934.55139499 eV

  energy without entropy =     -934.55139499  energy(sigma->0) =     -934.55139499


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




----------------------------------------- Iteration   10(   2)  ---------------------------------------


    POTLOK:  cpu time    0.03: real time    0.03
    SETDIJ:  cpu time    0.01: real time    0.01
    EDDIAG:  cpu time    0.34: real time    0.34
  RMM-DIIS:  cpu time    0.73: real time    0.73
    ORTHCH:  cpu time    0.12: real time    0.12
       DOS:  cpu time    0.00: real time    0.00
    CHARGE:  cpu time    0.04: real time    0.04
    MIXING:  cpu time    0.00: real time    0.00
    --------------------------------------------
      LOOP:  cpu time    1.27: real time    1.28

 eigenvalue-minimisations  :  4176
 total energy-change (2. order) :-0.5193881E-02  (-0.6420964E-02)
 number of electron     863.9999998 magnetization 
 augmentation part      122.8610233 magnetization 

 Broyden mixing:
  rms(total) = 0.14571E-01    rms(broyden)= 0.14526E-01
  rms(prec ) = 0.15246E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.0493
  1.0493

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      3158.96111844
  Ewald energy   TEWEN  =    -49541.24487898
  -Hartree energ DENC   =    -17290.45384978
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      3631.61260961
  PAW double counting   =    101761.98165451  -101758.22383654
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -8039.87569008
  atomic energy  EATOM  =     67142.68628395
  ---------------------------------------------------
  free energy    TOTEN  =      -934.55658887 eV

  energy without entropy =     -934.55658887  energy(sigma->0) =     -934.55658887


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




----------------------------------------- Iteration   10(   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  :  5197
 total energy-change (2. order) : 0.5093973E-03  (-0.2181833E-03)
 number of electron     863.9999998 magnetization 
 augmentation part      122.8607363 magnetization 

 Broyden mixing:
  rms(total) = 0.87521E-02    rms(broyden)= 0.87448E-02
  rms(prec ) = 0.91823E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.6580
  1.0496  2.2663

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      3158.96111844
  Ewald energy   TEWEN  =    -49541.24487898
  -Hartree energ DENC   =    -17290.50240124
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      3631.61476949
  PAW double counting   =    101761.25292167  -101757.49667333
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -8039.82721948
  atomic energy  EATOM  =     67142.68628395
  ---------------------------------------------------
  free energy    TOTEN  =      -934.55607947 eV

  energy without entropy =     -934.55607947  energy(sigma->0) =     -934.55607947


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




----------------------------------------- Iteration   10(   4)  ---------------------------------------


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

 eigenvalue-minimisations  :  4517
 total energy-change (2. order) : 0.8658128E-04  (-0.1151363E-03)
 number of electron     863.9999998 magnetization 
 augmentation part      122.8603487 magnetization 

 Broyden mixing:
  rms(total) = 0.29808E-02    rms(broyden)= 0.29775E-02
  rms(prec ) = 0.31642E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.3635
  2.2842  0.9031  0.9031

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      3158.96111844
  Ewald energy   TEWEN  =    -49541.24487898
  -Hartree energ DENC   =    -17290.54454915
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      3631.61645614
  PAW double counting   =    101760.11124469  -101756.35494612
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -8039.78672185
  atomic energy  EATOM  =     67142.68628395
  ---------------------------------------------------
  free energy    TOTEN  =      -934.55599289 eV

  energy without entropy =     -934.55599289  energy(sigma->0) =     -934.55599289


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




----------------------------------------- Iteration   10(   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    1.22: real time    1.23
    ORTHCH:  cpu time    0.12: real time    0.12
       DOS:  cpu time    0.00: real time    0.00
    CHARGE:  cpu time    0.04: real time    0.04
    MIXING:  cpu time    0.00: real time    0.00
    --------------------------------------------
      LOOP:  cpu time    1.76: real time    1.77

 eigenvalue-minimisations  :  6774
 total energy-change (2. order) : 0.2447625E-04  (-0.9560404E-05)
 number of electron     863.9999998 magnetization 
 augmentation part      122.8602697 magnetization 

 Broyden mixing:
  rms(total) = 0.16836E-02    rms(broyden)= 0.16833E-02
  rms(prec ) = 0.17831E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.4755
  2.3938  0.8365  1.4258  1.2459

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      3158.96111844
  Ewald energy   TEWEN  =    -49541.24487898
  -Hartree energ DENC   =    -17290.53953179
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      3631.61593733
  PAW double counting   =    101760.00051485  -101756.24351185
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -8039.79190036
  atomic energy  EATOM  =     67142.68628395
  ---------------------------------------------------
  free energy    TOTEN  =      -934.55596842 eV

  energy without entropy =     -934.55596842  energy(sigma->0) =     -934.55596842


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




----------------------------------------- Iteration   10(   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    1.06: real time    1.06
    ORTHCH:  cpu time    0.12: real time    0.12
       DOS:  cpu time    0.00: real time    0.00
    CHARGE:  cpu time    0.04: real time    0.04
    MIXING:  cpu time    0.00: real time    0.00
    --------------------------------------------
      LOOP:  cpu time    1.60: real time    1.61

 eigenvalue-minimisations  :  5897
 total energy-change (2. order) :-0.1452354E-05  (-0.9645136E-05)
 number of electron     863.9999998 magnetization 
 augmentation part      122.8602904 magnetization 

 Broyden mixing:
  rms(total) = 0.97977E-03    rms(broyden)= 0.97872E-03
  rms(prec ) = 0.10534E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.3912
  2.4329  1.1949  1.0497  1.1392  1.1392

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      3158.96111844
  Ewald energy   TEWEN  =    -49541.24487898
  -Hartree energ DENC   =    -17290.53856605
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      3631.61565304
  PAW double counting   =    101759.82822510  -101756.06931869
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -8039.79448667
  atomic energy  EATOM  =     67142.68628395
  ---------------------------------------------------
  free energy    TOTEN  =      -934.55596987 eV

  energy without entropy =     -934.55596987  energy(sigma->0) =     -934.55596987


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




----------------------------------------- Iteration   10(   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    1.06: real time    1.07
    ORTHCH:  cpu time    0.12: real time    0.12
       DOS:  cpu time    0.00: real time    0.00
    CHARGE:  cpu time    0.04: real time    0.04
    MIXING:  cpu time    0.00: real time    0.00
    --------------------------------------------
      LOOP:  cpu time    1.61: real time    1.62

 eigenvalue-minimisations  :  5794
 total energy-change (2. order) : 0.1824257E-05  (-0.2403247E-05)
 number of electron     863.9999998 magnetization 
 augmentation part      122.8602304 magnetization 

 Broyden mixing:
  rms(total) = 0.31321E-03    rms(broyden)= 0.31288E-03
  rms(prec ) = 0.33797E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.4340
  2.5748  1.9724  0.9988  0.9988  1.0296  1.0296

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      3158.96111844
  Ewald energy   TEWEN  =    -49541.24487898
  -Hartree energ DENC   =    -17290.54264551
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      3631.61592249
  PAW double counting   =    101759.84351594  -101756.08452278
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -8039.79076159
  atomic energy  EATOM  =     67142.68628395
  ---------------------------------------------------
  free energy    TOTEN  =      -934.55596805 eV

  energy without entropy =     -934.55596805  energy(sigma->0) =     -934.55596805


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




----------------------------------------- Iteration   10(   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    0.62: real time    0.63
    ORTHCH:  cpu time    0.12: real time    0.12
       DOS:  cpu time    0.00: real time    0.00
    --------------------------------------------
      LOOP:  cpu time    1.12: real time    1.13

 eigenvalue-minimisations  :  3148
 total energy-change (2. order) :-0.2111483E-06  (-0.3786521E-06)
 number of electron     863.9999998 magnetization 
 augmentation part      122.8602304 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      3158.96111844
  Ewald energy   TEWEN  =    -49541.24487898
  -Hartree energ DENC   =    -17290.54571146
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      3631.61606900
  PAW double counting   =    101759.82149244  -101756.06164466
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -8039.78869698
  atomic energy  EATOM  =     67142.68628395
  ---------------------------------------------------
  free energy    TOTEN  =      -934.55596826 eV

  energy without entropy =     -934.55596826  energy(sigma->0) =     -934.55596826


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




 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 -71.4860       2 -71.4583       3 -71.4923       4 -71.4925       5 -71.4582
       6 -71.4857       7 -71.5043       8 -71.4766       9 -71.4950      10 -71.4952
      11 -71.4767      12 -71.5044      13 -71.4987      14 -71.4586      15 -71.4954
      16 -71.4953      17 -71.4586      18 -71.4989      19 -71.4558      20 -71.4796
      21 -71.4410      22 -71.4407      23 -71.4798      24 -71.4560      25 -71.5094
      26 -71.4964      27 -71.5622      28 -71.5618      29 -71.4963      30 -71.5097
      31 -71.5056      32 -71.4927      33 -71.5433      34 -71.5430      35 -71.4930
      36 -71.5058      37 -71.7625      38 -71.7372      39 -71.7233      40 -71.7233
      41 -71.7374      42 -71.7624      43 -71.7390      44 -71.7325      45 -71.6973
      46 -71.6972      47 -71.7327      48 -71.7390      49 -71.6911      50 -71.7274
      51 -71.6901      52 -71.6902      53 -71.7273      54 -71.6911      55 -71.6794
      56 -71.6918      57 -71.6786      58 -71.6788      59 -71.6919      60 -71.6795
      61 -71.7709      62 -71.7014      63 -71.7107      64 -71.7107      65 -71.7015
      66 -71.7711      67 -71.7299      68 -71.6924      69 -71.6975      70 -71.6976
      71 -71.6923      72 -71.7300      73 -71.3105      74 -71.0910      75 -71.1529
      76 -71.1532      77 -71.0911      78 -71.3109      79 -44.6421      80 -44.5876
      81 -44.6261      82 -44.6261      83 -44.5876      84 -44.6424      85 -44.6968
      86 -44.5917      87 -44.6162      88 -44.6165      89 -44.5916      90 -44.6973
      91 -44.6243      92 -44.6041      93 -44.6204      94 -44.6205      95 -44.6039
      96 -44.6241      97 -44.7939      98 -44.9515      99 -44.8783     100 -44.9514
     101 -44.7937     102 -44.8787     103 -44.8344     104 -44.8666     105 -44.9040
     106 -44.9044     107 -44.8670     108 -44.8344     109 -86.5316     110 -86.5381
     111 -86.5284     112 -86.5284     113 -86.5379     114 -86.5317     115 -86.5900
     116 -86.5478     117 -86.5505     118 -86.5506     119 -86.5478     120 -86.5901
     121 -86.5709     122 -86.5412     123 -86.5437     124 -86.5435     125 -86.5411
     126 -86.5710     127 -35.8031     128 -35.7694     129 -36.2698     130 -36.2709
     131 -35.7693     132 -35.8023
 
 
 
 E-fermi :   2.0848     XC(G=0): -10.0060     alpha+bet :-11.5698


 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -36.0584      2.00000
      2     -36.0583      2.00000
      3     -36.0189      2.00000
      4     -36.0186      2.00000
      5     -35.9934      2.00000
      6     -35.9931      2.00000
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    226      -2.9781      2.00000
    227      -2.9699      2.00000
    228      -2.9672      2.00000
    229      -2.9543      2.00000
    230      -2.9169      2.00000
    231      -2.8930      2.00000
    232      -2.8882      2.00000
    233      -2.8748      2.00000
    234      -2.8701      2.00000
    235      -2.8553      2.00000
    236      -2.8473      2.00000
    237      -2.8339      2.00000
    238      -2.8298      2.00000
    239      -2.8239      2.00000
    240      -2.8090      2.00000
    241      -2.7844      2.00000
    242      -2.7710      2.00000
    243      -2.7553      2.00000
    244      -2.6756      2.00000
    245      -2.6605      2.00000
    246      -2.6471      2.00000
    247      -2.6347      2.00000
    248      -2.6249      2.00000
    249      -2.6163      2.00000
    250      -2.6104      2.00000
    251      -2.5950      2.00000
    252      -2.5822      2.00000
    253      -2.5575      2.00000
    254      -2.5488      2.00000
    255      -2.5012      2.00000
    256      -2.4722      2.00000
    257      -2.4611      2.00000
    258      -2.4492      2.00000
    259      -2.4470      2.00000
    260      -2.4452      2.00000
    261      -2.4133      2.00000
    262      -2.4106      2.00000
    263      -2.4055      2.00000
    264      -2.3711      2.00000
    265      -2.3631      2.00000
    266      -2.3518      2.00000
    267      -2.3432      2.00000
    268      -2.3380      2.00000
    269      -2.3320      2.00000
    270      -2.3231      2.00000
    271      -2.2860      2.00000
    272      -2.2806      2.00000
    273      -2.2020      2.00000
    274      -2.1314      2.00000
    275      -1.8798      2.00000
    276      -1.7245      2.00000
    277      -1.0672      2.00000
    278      -1.0015      2.00000
    279      -0.9924      2.00000
    280      -0.9861      2.00000
    281      -0.9845      2.00000
    282      -0.9663      2.00000
    283      -0.9576      2.00000
    284      -0.8473      2.00000
    285      -0.8300      2.00000
    286      -0.8194      2.00000
    287      -0.8029      2.00000
    288      -0.7974      2.00000
    289      -0.7717      2.00000
    290      -0.7668      2.00000
    291      -0.7418      2.00000
    292      -0.6780      2.00000
    293      -0.6757      2.00000
    294      -0.6233      2.00000
    295      -0.6131      2.00000
    296      -0.5963      2.00000
    297      -0.5811      2.00000
    298      -0.5761      2.00000
    299      -0.5656      2.00000
    300      -0.5522      2.00000
    301      -0.5508      2.00000
    302      -0.5366      2.00000
    303      -0.5338      2.00000
    304      -0.4904      2.00000
    305      -0.4903      2.00000
    306      -0.4892      2.00000
    307      -0.4648      2.00000
    308      -0.4628      2.00000
    309      -0.4577      2.00000
    310      -0.4566      2.00000
    311      -0.4281      2.00000
    312      -0.4256      2.00000
    313      -0.4117      2.00000
    314      -0.4008      2.00000
    315      -0.3989      2.00000
    316      -0.3524      2.00000
    317      -0.3407      2.00000
    318      -0.3271      2.00000
    319      -0.3236      2.00000
    320      -0.3230      2.00000
    321      -0.3040      2.00000
    322      -0.2968      2.00000
    323      -0.2908      2.00000
    324      -0.2540      2.00000
    325      -0.2461      2.00000
    326      -0.2400      2.00000
    327      -0.2176      2.00000
    328      -0.2014      2.00000
    329      -0.1983      2.00000
    330      -0.1611      2.00000
    331      -0.0968      2.00000
    332      -0.0959      2.00000
    333      -0.0584      2.00000
    334      -0.0502      2.00000
    335      -0.0394      2.00000
    336      -0.0281      2.00000
    337       0.0271      2.00000
    338       0.0519      2.00000
    339       0.0662      2.00000
    340       0.0921      2.00000
    341       0.1110      2.00000
    342       0.1186      2.00000
    343       0.1442      2.00000
    344       0.1527      2.00000
    345       0.1652      2.00000
    346       0.1680      2.00000
    347       0.1791      2.00000
    348       0.1910      2.00000
    349       0.2173      2.00000
    350       0.2192      2.00000
    351       0.2296      2.00000
    352       0.2315      2.00000
    353       0.2666      2.00000
    354       0.2967      2.00000
    355       0.3110      2.00000
    356       0.3327      2.00000
    357       0.3334      2.00000
    358       0.4184      2.00000
    359       0.4371      2.00000
    360       0.4521      2.00000
    361       0.4718      2.00000
    362       0.4954      2.00000
    363       0.5089      2.00000
    364       0.5104      2.00000
    365       0.5201      2.00000
    366       0.5686      2.00000
    367       0.8369      2.00000
    368       0.8763      2.00000
    369       0.9211      2.00000
    370       0.9238      2.00000
    371       0.9334      2.00000
    372       0.9530      2.00000
    373       0.9879      2.00000
    374       1.0409      2.00000
    375       1.0605      2.00000
    376       1.0705      2.00000
    377       1.0914      2.00000
    378       1.0930      2.00000
    379       1.1426      2.00000
    380       1.1473      2.00000
    381       1.1660      2.00000
    382       1.1706      2.00000
    383       1.1745      2.00000
    384       1.1926      2.00000
    385       1.2091      2.00000
    386       1.2154      2.00000
    387       1.2209      2.00000
    388       1.2225      2.00000
    389       1.2406      2.00000
    390       1.2483      2.00000
    391       1.2562      2.00000
    392       1.2640      2.00000
    393       1.2862      2.00000
    394       1.2867      2.00000
    395       1.3048      2.00000
    396       1.3143      2.00000
    397       1.3365      2.00000
    398       1.3384      2.00000
    399       1.3533      2.00000
    400       1.3688      2.00000
    401       1.3760      2.00000
    402       1.3867      2.00000
    403       1.4062      2.00000
    404       1.4199      2.00000
    405       1.4390      2.00000
    406       1.4469      2.00000
    407       1.4719      2.00000
    408       1.4746      2.00000
    409       1.4940      2.00000
    410       1.4968      2.00000
    411       1.5126      2.00000
    412       1.5199      2.00000
    413       1.5474      2.00000
    414       1.5521      2.00000
    415       1.5563      2.00000
    416       1.5626      2.00000
    417       1.5684      2.00000
    418       1.5835      2.00000
    419       1.5965      2.00000
    420       1.6070      2.00000
    421       1.6196      2.00000
    422       1.6299      2.00000
    423       1.6436      2.00000
    424       1.6665      2.00000
    425       1.6675      2.00000
    426       1.7330      2.00000
    427       1.7817      2.00000
    428       1.7901      2.00000
    429       1.7971      2.00000
    430       1.8010      2.00000
    431       1.8113      2.00000
    432       1.8166      2.00000
    433       7.6250      0.00000
    434       8.1067      0.00000
    435       8.1379      0.00000
    436       8.1756      0.00000
    437       8.1766      0.00000
    438       8.4033      0.00000
    439       8.4394      0.00000
    440       8.4567      0.00000
    441       8.4697      0.00000
    442       8.4793      0.00000
    443       8.5057      0.00000
    444       8.5537      0.00000
    445       8.5547      0.00000
    446       8.5977      0.00000
    447       8.6315      0.00000
    448       8.6338      0.00000
    449       8.6774      0.00000
    450       8.7553      0.00000
    451       8.7760      0.00000
    452       8.7793      0.00000
    453       8.8251      0.00000
    454       8.8409      0.00000
    455       8.8740      0.00000
    456       8.8803      0.00000
    457       8.8982      0.00000
    458       8.9106      0.00000
    459       8.9175      0.00000
    460       8.9382      0.00000
    461       8.9444      0.00000
    462       8.9628      0.00000
    463       8.9709      0.00000
    464       9.0049      0.00000
    465       9.0246      0.00000
    466       9.0654      0.00000
    467       9.0861      0.00000
    468       9.0929      0.00000
    469       9.1278      0.00000
    470       9.1440      0.00000
    471       9.1495      0.00000
    472       9.1627      0.00000
    473       9.1695      0.00000
    474       9.1841      0.00000
    475       9.2253      0.00000
    476       9.2356      0.00000
    477       9.2361      0.00000
    478       9.2488      0.00000
    479       9.2516      0.00000
    480       9.2745      0.00000
    481       9.3091      0.00000
    482       9.3267      0.00000
    483       9.3286      0.00000
    484       9.3466      0.00000
    485       9.3585      0.00000
    486       9.3637      0.00000
    487       9.3712      0.00000
    488       9.3760      0.00000
    489       9.3795      0.00000
    490       9.4073      0.00000
    491       9.4136      0.00000
    492       9.4157      0.00000
    493       9.4258      0.00000
    494       9.4362      0.00000
    495       9.4384      0.00000
    496       9.4552      0.00000
    497       9.4598      0.00000
    498       9.4642      0.00000
    499       9.4654      0.00000
    500       9.4849      0.00000
    501       9.4875      0.00000
    502       9.5049      0.00000
    503       9.5173      0.00000
    504       9.5426      0.00000
    505       9.5772      0.00000
    506       9.5777      0.00000
    507       9.5943      0.00000
    508       9.5977      0.00000
    509       9.6421      0.00000
    510       9.6447      0.00000
    511       9.6710      0.00000
    512       9.6751      0.00000
    513       9.6976      0.00000
    514       9.7034      0.00000
    515       9.7479      0.00000
    516       9.7596      0.00000
    517       9.7601      0.00000
    518       9.7906      0.00000
    519       9.8061      0.00000
    520       9.8433      0.00000
    521       9.8569      0.00000
    522       9.9075      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
 12.373 -15.070   0.026  -0.066  -0.039  -0.032   0.083   0.050
-15.070  18.376  -0.033   0.084   0.050   0.041  -0.106  -0.063
  0.026  -0.033  -8.566   0.029   0.019  10.307  -0.039  -0.025
 -0.066   0.084   0.029  -8.643  -0.050  -0.039  10.410   0.067
 -0.039   0.050   0.019  -0.050  -8.588  -0.025   0.067  10.337
 -0.032   0.041  10.307  -0.039  -0.025 -12.252   0.052   0.034
  0.083  -0.106  -0.039  10.410   0.067   0.052 -12.391  -0.090
  0.050  -0.063  -0.025   0.067  10.337   0.034  -0.090 -12.292
 total augmentation occupancy for first ion, spin component:           1
  2.912   0.518  -0.096   0.249   0.151  -0.041   0.110   0.066
  0.518   0.136  -0.091   0.234   0.141  -0.022   0.061   0.036
 -0.096  -0.091   2.209  -0.043  -0.038   0.265  -0.041  -0.029
  0.249   0.234  -0.043   2.380   0.104  -0.041   0.381   0.075
  0.151   0.141  -0.038   0.104   2.245  -0.029   0.075   0.296
 -0.041  -0.022   0.265  -0.041  -0.029   0.036  -0.012  -0.008
  0.110   0.061  -0.041   0.381   0.075  -0.012   0.071   0.022
  0.066   0.036  -0.029   0.075   0.296  -0.008   0.022   0.046


------------------------ 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    0.44: real time    0.44
    STRESS:  cpu time    1.33: real time    1.33
    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  3158.96112  3158.96112  3158.96112
  Ewald  -16842.04059-16850.31023-15849.36223    -5.70034     3.45858   -81.41708
  Hartree  5616.19565  5613.08673  6061.26530    -1.42611    -3.90056   -18.79934
  E(xc)   -4053.22685 -4053.27008 -4048.55380    -0.00732    -0.00439    -0.24368
  Local   -2035.50723 -2030.66360 -3393.33518     6.68385     0.84370    82.46022
  n-local -2179.99681 -2181.37913 -2195.67272    -0.13399     0.64765    -0.96941
  augment  1163.84795  1164.49586  1164.07240     0.02356    -0.03686     1.22633
  Kinetic 15125.23173 15135.26217 15057.01265     1.06058    -1.61126    19.64963
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total     -46.53504   -43.81717   -45.61246     0.50023    -0.60315     1.90668
  in kB     -45.50536   -42.84763   -44.60319     0.48916    -0.58980     1.86449
  external pressure =      -44.32 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
 -----------------------------------------------------------------------------------------------
   0.832E+02 -.125E+01 0.978E+02   -.993E+02 0.118E+02 -.125E+03   0.161E+02 -.105E+02 0.269E+02   -.231E-03 -.247E-03 0.478E-04
   0.838E+02 -.155E+01 0.931E+02   -.990E+02 0.128E+02 -.121E+03   0.152E+02 -.112E+02 0.278E+02   0.100E-03 -.213E-04 0.318E-03
   0.934E+02 0.632E+01 0.111E+03   -.110E+03 0.326E+01 -.138E+03   0.171E+02 -.958E+01 0.271E+02   0.225E-04 -.559E-04 0.102E-03
   -.934E+02 -.631E+01 -.111E+03   0.110E+03 -.328E+01 0.138E+03   -.171E+02 0.958E+01 -.271E+02   -.231E-04 0.584E-04 -.468E-04
   -.838E+02 0.157E+01 -.930E+02   0.990E+02 -.128E+02 0.121E+03   -.152E+02 0.112E+02 -.278E+02   -.934E-04 0.207E-04 -.272E-03
   -.832E+02 0.120E+01 -.978E+02   0.993E+02 -.117E+02 0.125E+03   -.161E+02 0.105E+02 -.269E+02   0.225E-03 0.245E-03 -.141E-03
   -.449E+02 0.790E+02 0.101E+03   0.454E+02 -.996E+02 -.128E+03   -.427E+00 0.205E+02 0.271E+02   0.180E-03 -.818E-03 -.708E-03
   -.400E+02 0.755E+02 0.913E+02   0.383E+02 -.949E+02 -.119E+03   0.174E+01 0.194E+02 0.274E+02   -.342E-04 -.286E-03 0.310E-03
   -.517E+02 0.797E+02 0.112E+03   0.533E+02 -.100E+03 -.139E+03   -.163E+01 0.205E+02 0.267E+02   -.132E-04 -.213E-03 -.100E-03
   0.517E+02 -.797E+02 -.112E+03   -.533E+02 0.100E+03 0.139E+03   0.163E+01 -.205E+02 -.267E+02   0.110E-04 0.205E-03 0.145E-03
   0.401E+02 -.756E+02 -.913E+02   -.383E+02 0.949E+02 0.119E+03   -.174E+01 -.194E+02 -.274E+02   0.318E-04 0.293E-03 -.264E-03
   0.449E+02 -.790E+02 -.101E+03   -.454E+02 0.996E+02 0.128E+03   0.431E+00 -.205E+02 -.271E+02   -.173E-03 0.821E-03 0.625E-03
   -.395E+02 -.770E+02 0.100E+03   0.563E+02 0.863E+02 -.128E+03   -.168E+02 -.926E+01 0.276E+02   -.807E-04 0.446E-03 -.209E-03
   -.426E+02 -.715E+02 0.927E+02   0.598E+02 0.794E+02 -.120E+03   -.171E+02 -.793E+01 0.278E+02   -.187E-03 0.122E-03 0.351E-03
   -.409E+02 -.825E+02 0.112E+03   0.575E+02 0.930E+02 -.139E+03   -.166E+02 -.105E+02 0.271E+02   -.141E-03 0.818E-04 0.140E-04
   0.409E+02 0.825E+02 -.112E+03   -.575E+02 -.930E+02 0.139E+03   0.166E+02 0.105E+02 -.271E+02   0.140E-03 -.839E-04 0.432E-04
   0.427E+02 0.715E+02 -.927E+02   -.598E+02 -.794E+02 0.120E+03   0.171E+02 0.793E+01 -.278E+02   0.189E-03 -.125E-03 -.307E-03
   0.395E+02 0.770E+02 -.100E+03   -.563E+02 -.863E+02 0.128E+03   0.168E+02 0.926E+01 -.276E+02   0.776E-04 -.444E-03 0.119E-03
   -.874E+02 -.294E+01 0.966E+02   0.104E+03 -.745E+01 -.124E+03   -.166E+02 0.104E+02 0.272E+02   -.166E-04 0.158E-03 -.980E-03
   -.105E+03 -.715E+01 0.106E+03   0.124E+03 -.140E+01 -.132E+03   -.186E+02 0.854E+01 0.264E+02   -.240E-04 0.133E-04 -.196E-03
   -.896E+02 -.272E+01 0.106E+03   0.108E+03 -.612E+01 -.132E+03   -.183E+02 0.882E+01 0.267E+02   -.655E-04 0.113E-03 0.141E-02
   0.896E+02 0.269E+01 -.106E+03   -.108E+03 0.614E+01 0.132E+03   0.183E+02 -.881E+01 -.267E+02   0.701E-04 -.114E-03 -.142E-02
   0.105E+03 0.716E+01 -.106E+03   -.124E+03 0.138E+01 0.132E+03   0.186E+02 -.854E+01 -.264E+02   0.277E-04 -.140E-04 0.196E-03
   0.874E+02 0.296E+01 -.966E+02   -.104E+03 0.743E+01 0.124E+03   0.166E+02 -.104E+02 -.272E+02   0.953E-05 -.155E-03 0.984E-03
   0.415E+02 -.758E+02 0.914E+02   -.401E+02 0.948E+02 -.119E+03   -.145E+01 -.190E+02 0.274E+02   -.342E-04 0.552E-03 -.128E-02
   0.591E+02 -.845E+02 0.106E+03   -.601E+02 0.104E+03 -.133E+03   0.105E+01 -.199E+02 0.269E+02   0.296E-04 0.204E-03 -.131E-03
   0.480E+02 -.789E+02 0.108E+03   -.467E+02 0.977E+02 -.136E+03   -.129E+01 -.187E+02 0.277E+02   0.175E-04 0.560E-03 0.101E-02
   -.480E+02 0.789E+02 -.108E+03   0.468E+02 -.977E+02 0.136E+03   0.128E+01 0.187E+02 -.277E+02   -.204E-04 -.553E-03 -.103E-02
   -.591E+02 0.845E+02 -.106E+03   0.602E+02 -.104E+03 0.133E+03   -.105E+01 0.199E+02 -.269E+02   -.297E-04 -.201E-03 0.129E-03
   -.415E+02 0.758E+02 -.914E+02   0.400E+02 -.949E+02 0.119E+03   0.146E+01 0.190E+02 -.274E+02   0.365E-04 -.563E-03 0.129E-02
   0.443E+02 0.773E+02 0.898E+02   -.620E+02 -.862E+02 -.116E+03   0.177E+02 0.890E+01 0.267E+02   0.238E-03 -.302E-03 -.112E-02
   0.463E+02 0.953E+02 0.105E+03   -.634E+02 -.107E+03 -.131E+03   0.170E+02 0.113E+02 0.264E+02   0.114E-03 -.972E-04 -.144E-03
   0.398E+02 0.829E+02 0.109E+03   -.567E+02 -.938E+02 -.136E+03   0.169E+02 0.110E+02 0.268E+02   0.122E-03 -.225E-03 0.128E-02
   -.398E+02 -.829E+02 -.109E+03   0.567E+02 0.938E+02 0.136E+03   -.169E+02 -.110E+02 -.268E+02   -.121E-03 0.219E-03 -.129E-02
   -.464E+02 -.953E+02 -.105E+03   0.634E+02 0.107E+03 0.131E+03   -.170E+02 -.113E+02 -.264E+02   -.114E-03 0.971E-04 0.145E-03
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 -----------------------------------------------------------------------------------------------
   0.264E-01 -.560E-02 0.112E-01   -.291E-12 -.916E-13 -.369E-12   -.263E-01 0.589E-02 -.977E-02   0.504E-05 0.292E-05 -.634E-05
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      2.88875      0.71855      0.44723         0.016749     -0.017861      0.093697
      2.95526      0.75184      7.35035         0.000240      0.001361     -0.001531
      2.87851      0.70141     14.28651        -0.001692     -0.000802      0.040984
      1.89863      7.57077      6.44821         0.001718      0.000896     -0.040940
      1.82288      7.52090     13.38416        -0.000029     -0.002105      0.002581
      1.88869      7.55392     20.28720        -0.017803      0.018678     -0.095773
      7.53692      2.09882      0.49471         0.021110      0.006303     -0.054650
      7.44227      2.16403      7.36866         0.000609     -0.000534      0.003070
      7.59479      2.08780     14.33469         0.000035     -0.006919     -0.035450
     -2.81707      6.18461      6.39994         0.000085      0.006860      0.035069
     -2.66465      6.10843     13.36590        -0.000404      0.001078     -0.002374
     -2.75999      6.17376     20.23972        -0.021451     -0.005801      0.054990
      3.93029      5.40481      0.45955         0.007441     -0.019263      0.014043
      3.93282      5.34786      7.36435        -0.000983     -0.001575     -0.000364
      3.93317      5.47041     14.31046         0.000465      0.000860     -0.007768
      0.84444      2.80186      6.42410        -0.000696     -0.001136      0.008449
      0.84499      2.92453     13.37022         0.000562      0.001454      0.001063
      0.84698      2.86755     20.27495        -0.007116      0.019563     -0.014441
      1.86991      7.55127      3.94205         0.006682      0.029939     -0.031116
      2.00072      7.63059     10.89162        -0.000332      0.000405     -0.000036
      1.96647      7.61730     17.78758        -0.077199     -0.027664     -0.022645
      2.81030      0.65459      2.94674         0.076937      0.028202      0.022825
      2.77693      0.64179      9.84293         0.000543     -0.000688     -0.000741
      2.90791      0.72134     16.79266        -0.006799     -0.030249      0.031373
     -2.68175      6.09264      3.90267         0.022327      0.013649      0.009844
     -2.77614      6.15786     10.86733         0.002234      0.000808     -0.001970
     -2.68125      6.10620     17.73282        -0.066343      0.083312      0.000034
      7.45847      2.16626      3.00168         0.066023     -0.082262     -0.000997
      7.55429      2.11450      9.86721        -0.002589     -0.000173      0.001425
      7.45914      2.17969     16.83187        -0.022203     -0.014014     -0.008682
      0.80790      2.87448      3.92649        -0.010821      0.006601      0.004044
      0.82011      2.76092     10.87318        -0.000405     -0.002988      0.000024
      0.81507      2.77681     17.77207         0.004448      0.018540     -0.031573
      3.96232      5.49565      2.96245        -0.004821     -0.018798      0.030724
      3.95768      5.51174      9.86138         0.000356      0.002770      0.000072
      3.96956      5.39761     16.80813         0.010718     -0.006465     -0.004170
     -0.83821      4.01239      1.73588         0.016910      0.024401     -0.022302
     -0.83836      4.01982      8.61716         0.001240      0.002280      0.001521
     -0.84840      4.03520     15.56147         0.005729      0.017363     -0.000395
      5.62588      4.23723      5.17325        -0.005145     -0.016934      0.000504
      5.61629      4.25262     12.11729        -0.002032     -0.002631     -0.001469
      5.61559      4.25988     18.99862        -0.016848     -0.024050      0.022292
      1.70769      5.51323      1.74501        -0.001641     -0.022527     -0.007211
      1.70928      5.53000      8.64572         0.001232      0.000184      0.000363
      1.70968      5.52310     15.58539         0.005832     -0.005650     -0.006792
      3.06786      2.74932      5.14915        -0.004900      0.005128      0.006374
      3.06851      2.74247     12.08886        -0.001002     -0.000303     -0.000368
      3.06969      2.75926     18.98958         0.001182      0.022605      0.007328
     -0.84817      6.98978      1.69415        -0.032521      0.009626      0.033508
     -0.87868      6.98249      8.60811         0.000156      0.002563     -0.001407
     -0.84322      6.99835     15.53825        -0.014132      0.016374      0.009313
      5.62084      1.27411      5.19643         0.013833     -0.015792     -0.009454
      5.65654      1.29003     12.12641        -0.000710     -0.001829      0.001379
      5.62531      1.28249     19.04018         0.032968     -0.010003     -0.033609
      5.00834      1.04055      1.76101        -0.010508     -0.039141     -0.044686
      5.02243      1.01531      8.73550        -0.000486     -0.000033     -0.001172
      5.04702      1.03658     15.52302        -0.036283     -0.005311      0.020141
     -0.26953      7.23595      5.21109         0.035511      0.004448     -0.019738
     -0.24456      7.25720     11.99942        -0.000234     -0.000487      0.000964
     -0.23125      7.23174     18.97391         0.010807      0.039106      0.044392
      6.15852      3.84106      1.66989        -0.061297     -0.038729      0.049508
      6.15216      3.85396      8.69179         0.000502     -0.000172     -0.000538
      6.15075      3.82174     15.47988        -0.014863      0.018629     -0.017203
     -1.37322      4.45058      5.25467         0.013772     -0.017484      0.017024
     -1.37426      4.41851     12.04304         0.000222     -0.000221      0.000443
     -1.38126      4.43162     19.06477         0.061691      0.039067     -0.049783
      3.17770      3.41299      1.78214        -0.023431     -0.013861      0.001305
      3.14483      3.40309      8.72848         0.000678      0.000976      0.002332
      3.15694      3.40476     15.53169        -0.002202     -0.003900      0.001468
      1.62047      4.86751      5.20273         0.002294      0.004590     -0.001560
      1.63300      4.86940     12.00625        -0.000586     -0.000405     -0.002204
      1.59961      4.85945     18.95247         0.023109      0.012639     -0.001293
      0.02394      0.00675      1.60074        -0.005299     -0.027070      0.089963
      9.54528      0.00269      8.26734        -0.001242      0.001388     -0.001879
     -4.75159      8.25971     15.79656        -0.014465      0.004581      0.015014
      9.52909      0.01251      4.93820         0.014527     -0.004514     -0.014113
     -4.76744      8.26980     12.46700         0.001102     -0.001496      0.002109
     -4.79920      8.26590     19.13344         0.002455      0.026890     -0.082318
      1.19774      2.12647      1.75809         0.050428     -0.010878      0.018950
      1.18252      2.04398      8.64455         0.001960     -0.000194      0.000569
      1.20025      2.06951     15.53670         0.014957     -0.011203     -0.000451
      3.57717      6.20276      5.19787        -0.014910      0.011133      0.000467
      3.59521      6.22854     12.09006        -0.002000      0.000313     -0.000640
      3.57957      6.14579     18.97643        -0.050591      0.010951     -0.019076
      2.37618      8.26620      1.74629         0.012726      0.004411      0.012197
      7.18581      0.00692      8.65627        -0.002004     -0.001373     -0.003416
      2.39817      8.26202     15.55680        -0.015886     -0.010107      0.001402
      2.37929      0.01041      5.17782         0.016126      0.010239     -0.001574
     -2.40797      8.26548     12.07828         0.001813      0.001396      0.003541
      2.40095      0.00624     18.98836        -0.013075     -0.004119     -0.012558
     -3.57035      6.16135      1.75599         0.025008      0.093848     -0.034239
      5.95188      6.23237      8.64108        -0.000576      0.002212      0.002721
     -3.56724      6.18336     15.53116         0.000997      0.014457      0.000093
      8.34474      2.08897      5.20336        -0.001030     -0.014339     -0.000243
     -1.17406      2.04012     12.09352         0.000478     -0.002276     -0.002558
     -1.20462      2.11164     18.97842        -0.024764     -0.095074      0.034917
      0.02704      5.52085      6.92751         0.010372      0.008199     -0.000477
      0.02348      5.51991     13.81209         0.001555      0.005490     -0.000938
      0.02986      5.50272      0.00941         0.024091      0.060478     -0.005376
      4.75423      2.75247      6.92262        -0.001712     -0.005536      0.000748
      4.75064      2.75174     13.80694        -0.010197     -0.008304      0.000893
      4.74751      2.76958     20.72519        -0.023846     -0.060444      0.005386
      4.82923      2.76435      3.47333        -0.049515     -0.070969     -0.000522
      4.79935      2.76613     10.40354         0.000640     -0.001472     -0.000323
      4.80365      2.75994     17.27449        -0.032277     -0.047392     -0.001058
     -0.02642      5.51240      3.46000         0.032379      0.047274      0.000869
     -0.02152      5.50641     10.33106        -0.000657      0.001313      0.000357
     -0.05172      5.50825     17.26132         0.049613      0.071055      0.000394
      3.66171      0.24546      1.71553        -0.047388      0.032209     -0.053856
      3.66732      0.24437      8.63417        -0.001798     -0.002726     -0.001082
      3.69215      0.25653     15.53555        -0.006751     -0.015341      0.014445
      1.08536      8.01594      5.19901         0.007648      0.015261     -0.015091
      1.11054      8.02817     12.10046         0.001888      0.002609      0.000760
      1.11540      8.02680     19.01891         0.049289     -0.031957      0.057149
      7.50267      3.04667      1.72059         0.002206      0.012156     -0.015009
      7.49620      3.05976      8.63522         0.001214      0.005024      0.001737
      7.50770      3.05049     15.54734        -0.003885      0.027417     -0.026074
     -2.73017      5.22190      5.18728         0.004203     -0.027551      0.024972
     -2.71831      5.21268     12.09938        -0.000910     -0.005163     -0.002029
     -2.72549      5.22587     19.01391        -0.001795     -0.014160      0.015865
      3.16025      4.97551      1.73779        -0.010924     -0.023442     -0.024720
      3.15313      4.96363      8.65065         0.004075     -0.000355     -0.001796
      3.15495      4.96686     15.55739        -0.000110     -0.011453     -0.007378
      1.62255      3.30541      5.17715        -0.000525      0.011424      0.006702
      1.62468      3.30886     12.08398        -0.004518      0.000366      0.000855
      1.61710      3.29690     18.99675         0.011650      0.024613      0.026124
      9.52462      0.02670      3.95807         0.046949     -0.021826      0.020491
     -4.76087      8.26544     13.44509        -0.002293      0.000750     -0.001277
      9.15168      0.00783     20.03408        -0.013323     -0.054399      0.046201
     -4.37623      8.26495      0.69968         0.016394      0.053849     -0.053687
      9.53875      0.00699      7.28924         0.002180     -0.000722      0.001074
     -4.74720      8.24543     16.77672        -0.047104      0.022056     -0.021263
 -----------------------------------------------------------------------------------
    total drift:                                0.000048      0.000295      0.001381


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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -934.55596826 eV

  energy  without entropy=     -934.55596826  energy(sigma->0) =     -934.55596826
 
 d Force = 0.9138960E-02[ 0.719E-02, 0.111E-01]  d Energy = 0.9140975E-02-0.201E-05
 d Force = 0.5972996E+00[ 0.589E+00, 0.606E+00]  d Ewald  = 0.5972924E+00 0.720E-05


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


    POTLOK:  cpu time    0.04: real time    0.04


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


 stress matrix after NEB project (eV)
    -46.53504      0.50023      1.90668
      0.50023    -43.81717     -0.60315
      1.90668     -0.60315    -45.61246
  FORCES: max atom, RMS     0.106500    0.042198
  FORCE total and by dimension    0.484821    0.095773
  Stress total and by dimension   78.577665   46.535036
 Conjugate gradient step on ions:
 trial-energy change:   -0.009141  1 .order   -0.009139   -0.011085   -0.007193
  (g-gl).g = 0.830E-02      g.g   = 0.770E-02  gl.gl    = 0.197E-01
 g(Force)  = 0.770E-02   g(Stress)= 0.000E+00 ortho     = 0.347E-04
 gamma     =   0.42194
 trial     =   1.43734
 opt step  =   4.09318  (harmonic =   4.09318) maximal distance =0.01451131
 next E    =  -934.562611   (d E  =  -0.01578)


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


    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   :      61335.16 KBytes
  max/ min on nodes  :       5751.77       4784.30

    ORTHCH:  cpu time    0.24: real time    0.25
     LOOP+:  cpu time   14.28: real time   14.36


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


    POTLOK:  cpu time    0.03: real time    0.03
    SETDIJ:  cpu time    0.01: real time    0.01
     EDDAV:  cpu time    1.74: real time    1.74
       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    1.82: real time    1.83

 eigenvalue-minimisations  :  4176
 total energy-change (2. order) : 0.8855696E-02  (-0.7440696E+00)
 number of electron     863.9999991 magnetization 
 augmentation part      122.8630868 magnetization 

 Broyden mixing:
  rms(total) = 0.73786E-01    rms(broyden)= 0.73541E-01
  rms(prec ) = 0.75200E-01
  weight for this iteration     100.00

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      3158.96111844
  Ewald energy   TEWEN  =    -49542.30317295
  -Hartree energ DENC   =    -17289.54143596
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      3631.61145051
  PAW double counting   =    101759.80304230  -101756.04283254
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -8039.72156609
  atomic energy  EATOM  =     67142.68628395
  ---------------------------------------------------
  free energy    TOTEN  =      -934.54711235 eV

  energy without entropy =     -934.54711235  energy(sigma->0) =     -934.54711235


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




----------------------------------------- Iteration   11(   2)  ---------------------------------------


    POTLOK:  cpu time    0.03: real time    0.03
    SETDIJ:  cpu time    0.01: real time    0.01
    EDDIAG:  cpu time    0.34: real time    0.34
  RMM-DIIS:  cpu time    0.73: real time    0.73
    ORTHCH:  cpu time    0.12: real time    0.12
       DOS:  cpu time    0.00: real time    0.00
    CHARGE:  cpu time    0.04: real time    0.04
    MIXING:  cpu time    0.00: real time    0.00
    --------------------------------------------
      LOOP:  cpu time    1.27: real time    1.28

 eigenvalue-minimisations  :  4176
 total energy-change (2. order) :-0.1783468E-01  (-0.2204086E-01)
 number of electron     863.9999991 magnetization 
 augmentation part      122.8631034 magnetization 

 Broyden mixing:
  rms(total) = 0.26945E-01    rms(broyden)= 0.26863E-01
  rms(prec ) = 0.28198E-01
  weight for this iteration     100.00

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

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      3158.96111844
  Ewald energy   TEWEN  =    -49542.30317295
  -Hartree energ DENC   =    -17289.44910120
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      3631.60107251
  PAW double counting   =    101759.73523744  -101755.98955396
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -8039.80683126
  atomic energy  EATOM  =     67142.68628395
  ---------------------------------------------------
  free energy    TOTEN  =      -934.56494703 eV

  energy without entropy =     -934.56494703  energy(sigma->0) =     -934.56494703


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




----------------------------------------- Iteration   11(   3)  ---------------------------------------


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

 eigenvalue-minimisations  :  5253
 total energy-change (2. order) : 0.1776681E-02  (-0.7567130E-03)
 number of electron     863.9999991 magnetization 
 augmentation part      122.8621378 magnetization 

 Broyden mixing:
  rms(total) = 0.16205E-01    rms(broyden)= 0.16191E-01
  rms(prec ) = 0.17002E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.6567
  1.0498  2.2636

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      3158.96111844
  Ewald energy   TEWEN  =    -49542.30317295
  -Hartree energ DENC   =    -17289.58928555
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      3631.60844398
  PAW double counting   =    101757.78408057  -101754.04250011
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -8039.66813867
  atomic energy  EATOM  =     67142.68628395
  ---------------------------------------------------
  free energy    TOTEN  =      -934.56317035 eV

  energy without entropy =     -934.56317035  energy(sigma->0) =     -934.56317035


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




----------------------------------------- Iteration   11(   4)  ---------------------------------------


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

 eigenvalue-minimisations  :  4557
 total energy-change (2. order) : 0.2929427E-03  (-0.3986014E-03)
 number of electron     863.9999991 magnetization 
 augmentation part      122.8608410 magnetization 

 Broyden mixing:
  rms(total) = 0.55454E-02    rms(broyden)= 0.55393E-02
  rms(prec ) = 0.58863E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.3628
  2.2822  0.9031  0.9031

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      3158.96111844
  Ewald energy   TEWEN  =    -49542.30317295
  -Hartree energ DENC   =    -17289.70682178
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      3631.61419811
  PAW double counting   =    101754.74791294  -101751.00505998
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -8039.55733614
  atomic energy  EATOM  =     67142.68628395
  ---------------------------------------------------
  free energy    TOTEN  =      -934.56287741 eV

  energy without entropy =     -934.56287741  energy(sigma->0) =     -934.56287741


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




----------------------------------------- Iteration   11(   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    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    1.75: real time    1.76

 eigenvalue-minimisations  :  6869
 total energy-change (2. order) : 0.8119168E-04  (-0.3592246E-04)
 number of electron     863.9999991 magnetization 
 augmentation part      122.8604216 magnetization 

 Broyden mixing:
  rms(total) = 0.31361E-02    rms(broyden)= 0.31355E-02
  rms(prec ) = 0.33207E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.4726
  2.3918  0.8355  1.4001  1.2629

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      3158.96111844
  Ewald energy   TEWEN  =    -49542.30317295
  -Hartree energ DENC   =    -17289.68442489
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      3631.61229810
  PAW double counting   =    101754.46389457  -101750.71843484
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -8039.58035860
  atomic energy  EATOM  =     67142.68628395
  ---------------------------------------------------
  free energy    TOTEN  =      -934.56279622 eV

  energy without entropy =     -934.56279622  energy(sigma->0) =     -934.56279622


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




----------------------------------------- Iteration   11(   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    1.09: real time    1.09
    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    1.63: real time    1.64

 eigenvalue-minimisations  :  6104
 total energy-change (2. order) :-0.5859998E-05  (-0.3399402E-04)
 number of electron     863.9999991 magnetization 
 augmentation part      122.8603770 magnetization 

 Broyden mixing:
  rms(total) = 0.18246E-02    rms(broyden)= 0.18226E-02
  rms(prec ) = 0.19612E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.3882
  2.4324  1.1920  1.0551  1.1307  1.1307

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      3158.96111844
  Ewald energy   TEWEN  =    -49542.30317295
  -Hartree energ DENC   =    -17289.67599418
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      3631.61119820
  PAW double counting   =    101753.99990666  -101750.24639810
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -8039.59574409
  atomic energy  EATOM  =     67142.68628395
  ---------------------------------------------------
  free energy    TOTEN  =      -934.56280208 eV

  energy without entropy =     -934.56280208  energy(sigma->0) =     -934.56280208


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




----------------------------------------- Iteration   11(   7)  ---------------------------------------


    POTLOK:  cpu time    0.05: real time    0.05
    SETDIJ:  cpu time    0.01: real time    0.01
    EDDIAG:  cpu time    0.38: real time    0.38
  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    1.76: real time    1.77

 eigenvalue-minimisations  :  6330
 total energy-change (2. order) : 0.5658672E-05  (-0.8690483E-05)
 number of electron     863.9999991 magnetization 
 augmentation part      122.8602345 magnetization 

 Broyden mixing:
  rms(total) = 0.59128E-03    rms(broyden)= 0.59067E-03
  rms(prec ) = 0.63704E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.4259
  2.5635  1.9521  0.9893  0.9893  1.0305  1.0305

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      3158.96111844
  Ewald energy   TEWEN  =    -49542.30317295
  -Hartree energ DENC   =    -17289.69076971
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      3631.61219835
  PAW double counting   =    101754.05572289  -101750.30156252
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -8039.58261486
  atomic energy  EATOM  =     67142.68628395
  ---------------------------------------------------
  free energy    TOTEN  =      -934.56279642 eV

  energy without entropy =     -934.56279642  energy(sigma->0) =     -934.56279642


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




----------------------------------------- Iteration   11(   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
WARNING in EDDRMM: call to ZHEGV failed, returncode =   8  4 20
  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  :  5646
 total energy-change (2. order) :-0.1630353E-05  (-0.2088191E-05)
 number of electron     863.9999991 magnetization 
 augmentation part      122.8601410 magnetization 

 Broyden mixing:
  rms(total) = 0.24477E-03    rms(broyden)= 0.24460E-03
  rms(prec ) = 0.27010E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.4147
  2.6344  1.9988  1.0409  1.0409  1.1957  1.0949  0.8977

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      3158.96111844
  Ewald energy   TEWEN  =    -49542.30317295
  -Hartree energ DENC   =    -17289.69982622
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      3631.61266702
  PAW double counting   =    101754.01991840  -101750.26227970
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -8039.57750697
  atomic energy  EATOM  =     67142.68628395
  ---------------------------------------------------
  free energy    TOTEN  =      -934.56279805 eV

  energy without entropy =     -934.56279805  energy(sigma->0) =     -934.56279805


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




----------------------------------------- Iteration   11(   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    0.75: real time    0.75
    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    1.25

 eigenvalue-minimisations  :  3628
 total energy-change (2. order) :-0.5784532E-06  (-0.7373031E-06)
 number of electron     863.9999991 magnetization 
 augmentation part      122.8601410 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      3158.96111844
  Ewald energy   TEWEN  =    -49542.30317295
  -Hartree energ DENC   =    -17289.70017001
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      3631.61262023
  PAW double counting   =    101753.97551621  -101750.21687641
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -8039.57811808
  atomic energy  EATOM  =     67142.68628395
  ---------------------------------------------------
  free energy    TOTEN  =      -934.56279863 eV

  energy without entropy =     -934.56279863  energy(sigma->0) =     -934.56279863


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




 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 -71.5268       2 -71.4540       3 -71.4967       4 -71.4958       5 -71.4542
       6 -71.5266       7 -71.5051       8 -71.4722       9 -71.4820      10 -71.4816
      11 -71.4722      12 -71.5049      13 -71.5033      14 -71.4522      15 -71.4907
      16 -71.4899      17 -71.4523      18 -71.5038      19 -71.4748      20 -71.4757
      21 -71.4679      22 -71.4669      23 -71.4760      24 -71.4761      25 -71.4869
      26 -71.4908      27 -71.5449      28 -71.5442      29 -71.4911      30 -71.4878
      31 -71.5067      32 -71.4884      33 -71.5247      34 -71.5234      35 -71.4886
      36 -71.5082      37 -71.7477      38 -71.7309      39 -71.7062      40 -71.7066
      41 -71.7309      42 -71.7483      43 -71.7493      44 -71.7308      45 -71.6991
      46 -71.6985      47 -71.7308      48 -71.7501      49 -71.7135      50 -71.7240
      51 -71.6990      52 -71.6990      53 -71.7241      54 -71.7144      55 -71.6960
      56 -71.6900      57 -71.6830      58 -71.6825      59 -71.6898      60 -71.6966
      61 -71.7555      62 -71.6937      63 -71.6947      64 -71.6940      65 -71.6940
      66 -71.7557      67 -71.7292      68 -71.6875      69 -71.6938      70 -71.6930
      71 -71.6876      72 -71.7294      73 -71.3426      74 -71.0870      75 -71.1544
      76 -71.1537      77 -71.0874      78 -71.3437      79 -44.6619      80 -44.5825
      81 -44.6213      82 -44.6205      83 -44.5826      84 -44.6626      85 -44.7159
      86 -44.5931      87 -44.6144      88 -44.6139      89 -44.5930      90 -44.7172
      91 -44.6218      92 -44.5942      93 -44.6161      94 -44.6155      95 -44.5944
      96 -44.6224      97 -44.7881      98 -44.9468      99 -44.8800     100 -44.9466
     101 -44.7887     102 -44.8807     103 -44.8308     104 -44.8616     105 -44.9037
     106 -44.9029     107 -44.8619     108 -44.8312     109 -86.5688     110 -86.5351
     111 -86.5412     112 -86.5403     113 -86.5346     114 -86.5697     115 -86.5680
     116 -86.5421     117 -86.5297     118 -86.5298     119 -86.5417     120 -86.5682
     121 -86.5706     122 -86.5371     123 -86.5428     124 -86.5416     125 -86.5369
     126 -86.5715     127 -35.8287     128 -35.7668     129 -36.3004     130 -36.2932
     131 -35.7661     132 -35.8286
 
 
 
 E-fermi :   2.0856     XC(G=0): -10.0060     alpha+bet :-11.5698


 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -36.0537      2.00000
      2     -36.0535      2.00000
      3     -36.0184      2.00000
      4     -36.0177      2.00000
      5     -35.9952      2.00000
      6     -35.9945      2.00000
      7     -35.9832      2.00000
      8     -35.9829      2.00000
      9     -35.9496      2.00000
     10     -35.9492      2.00000
     11     -35.9110      2.00000
     12     -35.9105      2.00000
     13     -35.8362      2.00000
     14     -35.8350      2.00000
     15     -35.7893      2.00000
     16     -35.7886      2.00000
     17     -35.7533      2.00000
     18     -35.7526      2.00000
     19     -35.7448      2.00000
     20     -35.7440      2.00000
     21     -35.7410      2.00000
     22     -35.7403      2.00000
     23     -35.7369      2.00000
     24     -35.7364      2.00000
     25     -35.7190      2.00000
     26     -35.7169      2.00000
     27     -35.7163      2.00000
     28     -35.7148      2.00000
     29     -35.7064      2.00000
     30     -35.7059      2.00000
     31     -18.3250      2.00000
     32     -18.3108      2.00000
     33     -18.2934      2.00000
     34     -18.2918      2.00000
     35     -18.2651      2.00000
     36     -18.2642      2.00000
     37     -18.2558      2.00000
     38     -18.2467      2.00000
     39     -18.2437      2.00000
     40     -18.2173      2.00000
     41     -18.2067      2.00000
     42     -18.1754      2.00000
     43     -18.1651      2.00000
     44     -18.1619      2.00000
     45     -18.1409      2.00000
     46     -18.1377      2.00000
     47     -18.0787      2.00000
     48     -18.0518      2.00000
     49     -17.5625      2.00000
     50     -17.4503      2.00000
     51     -17.4418      2.00000
     52     -17.3031      2.00000
     53     -17.2956      2.00000
     54     -17.2713      2.00000
     55     -17.2448      2.00000
     56     -17.2404      2.00000
     57     -17.2311      2.00000
     58     -17.2301      2.00000
     59     -17.2281      2.00000
     60     -17.2272      2.00000
     61     -17.2157      2.00000
     62     -17.1894      2.00000
     63     -17.1842      2.00000
     64     -17.1770      2.00000
     65     -17.1749      2.00000
     66     -17.1717      2.00000
     67     -17.1623      2.00000
     68     -17.1470      2.00000
     69     -17.1297      2.00000
     70     -17.1118      2.00000
     71     -17.1071      2.00000
     72     -17.1009      2.00000
     73     -17.0903      2.00000
     74     -17.0874      2.00000
     75     -17.0805      2.00000
     76     -17.0783      2.00000
     77     -17.0751      2.00000
     78     -17.0716      2.00000
     79     -17.0679      2.00000
     80     -17.0520      2.00000
     81     -17.0514      2.00000
     82     -17.0453      2.00000
     83     -17.0413      2.00000
     84     -17.0376      2.00000
     85     -17.0358      2.00000
     86     -17.0296      2.00000
     87     -17.0270      2.00000
     88     -17.0044      2.00000
     89     -16.9913      2.00000
     90     -16.9667      2.00000
     91     -16.9600      2.00000
     92     -16.9507      2.00000
     93     -16.9355      2.00000
     94     -16.9333      2.00000
     95     -16.9260      2.00000
     96     -16.9241      2.00000
     97     -16.9169      2.00000
     98     -16.8960      2.00000
     99     -16.8917      2.00000
    100     -16.8899      2.00000
    101     -16.8861      2.00000
    102     -16.8836      2.00000
    103     -16.8794      2.00000
    104     -16.8747      2.00000
    105     -16.8727      2.00000
    106     -16.8685      2.00000
    107     -16.8613      2.00000
    108     -16.8602      2.00000
    109     -16.8558      2.00000
    110     -16.8532      2.00000
    111     -16.8475      2.00000
    112     -16.8445      2.00000
    113     -16.8404      2.00000
    114     -16.8395      2.00000
    115     -16.8342      2.00000
    116     -16.8061      2.00000
    117     -16.8004      2.00000
    118     -16.7893      2.00000
    119     -16.7819      2.00000
    120     -16.7731      2.00000
    121     -16.7698      2.00000
    122     -16.7399      2.00000
    123     -16.7324      2.00000
    124     -16.7012      2.00000
    125     -16.6964      2.00000
    126     -16.6922      2.00000
    127     -16.6867      2.00000
    128     -16.6813      2.00000
    129     -16.6794      2.00000
    130     -16.6758      2.00000
    131     -16.6427      2.00000
    132     -16.6421      2.00000
    133     -16.6392      2.00000
    134     -16.6338      2.00000
    135     -16.6120      2.00000
    136     -16.6107      2.00000
    137     -16.5945      2.00000
    138     -16.5891      2.00000
    139     -15.5865      2.00000
    140     -15.4535      2.00000
    141     -15.4439      2.00000
    142     -15.4325      2.00000
    143     -15.4206      2.00000
    144     -15.3920      2.00000
    145     -15.3856      2.00000
    146     -15.3757      2.00000
    147     -15.3684      2.00000
    148     -15.3592      2.00000
    149     -15.3491      2.00000
    150     -15.3485      2.00000
    151     -15.3239      2.00000
    152     -15.3151      2.00000
    153     -15.3107      2.00000
    154     -15.3074      2.00000
    155     -15.2715      2.00000
    156     -15.2459      2.00000
    157     -15.2429      2.00000
    158     -15.2310      2.00000
    159     -15.2308      2.00000
    160     -15.2259      2.00000
    161     -15.2184      2.00000
    162     -15.2032      2.00000
    163     -15.2020      2.00000
    164     -15.1914      2.00000
    165     -15.1900      2.00000
    166     -15.1861      2.00000
    167     -15.1822      2.00000
    168     -15.1753      2.00000
    169     -15.1708      2.00000
    170     -15.1656      2.00000
    171     -15.1650      2.00000
    172     -15.1568      2.00000
    173     -15.1446      2.00000
    174     -15.1340      2.00000
    175     -15.1118      2.00000
    176     -15.1023      2.00000
    177     -15.0936      2.00000
    178     -15.0851      2.00000
    179     -15.0826      2.00000
    180     -15.0797      2.00000
    181     -15.0750      2.00000
    182     -15.0582      2.00000
    183     -15.0487      2.00000
    184     -15.0411      2.00000
    185     -15.0378      2.00000
    186     -15.0345      2.00000
    187     -15.0297      2.00000
    188     -15.0218      2.00000
    189     -15.0063      2.00000
    190     -14.9818      2.00000
    191     -14.9543      2.00000
    192     -14.9415      2.00000
    193     -14.9294      2.00000
    194     -14.8196      2.00000
    195     -14.7509      2.00000
    196     -14.7301      2.00000
    197     -14.6561      2.00000
    198     -14.6423      2.00000
    199      -5.3267      2.00000
    200      -5.1824      2.00000
    201      -5.1743      2.00000
    202      -4.9985      2.00000
    203      -4.9949      2.00000
    204      -4.9350      2.00000
    205      -4.9229      2.00000
    206      -4.9105      2.00000
    207      -4.9055      2.00000
    208      -4.9017      2.00000
    209      -4.8966      2.00000
    210      -4.8500      2.00000
    211      -4.8480      2.00000
    212      -4.8261      2.00000
    213      -4.8187      2.00000
    214      -4.8168      2.00000
    215      -4.8142      2.00000
    216      -4.8137      2.00000
    217      -3.3600      2.00000
    218      -3.1322      2.00000
    219      -3.0777      2.00000
    220      -3.0765      2.00000
    221      -3.0260      2.00000
    222      -3.0246      2.00000
    223      -3.0185      2.00000
    224      -3.0158      2.00000
    225      -2.9983      2.00000
    226      -2.9955      2.00000
    227      -2.9903      2.00000
    228      -2.9826      2.00000
    229      -2.9780      2.00000
    230      -2.9679      2.00000
    231      -2.9619      2.00000
    232      -2.9311      2.00000
    233      -2.9284      2.00000
    234      -2.9249      2.00000
    235      -2.8671      2.00000
    236      -2.8436      2.00000
    237      -2.8194      2.00000
    238      -2.7846      2.00000
    239      -2.7664      2.00000
    240      -2.7508      2.00000
    241      -2.7482      2.00000
    242      -2.7161      2.00000
    243      -2.6961      2.00000
    244      -2.6556      2.00000
    245      -2.6475      2.00000
    246      -2.6443      2.00000
    247      -2.6393      2.00000
    248      -2.6295      2.00000
    249      -2.6136      2.00000
    250      -2.6027      2.00000
    251      -2.5701      2.00000
    252      -2.5583      2.00000
    253      -2.5503      2.00000
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    255      -2.5456      2.00000
    256      -2.5443      2.00000
    257      -2.4814      2.00000
    258      -2.4790      2.00000
    259      -2.4686      2.00000
    260      -2.4619      2.00000
    261      -2.4601      2.00000
    262      -2.4533      2.00000
    263      -2.4378      2.00000
    264      -2.4302      2.00000
    265      -2.4184      2.00000
    266      -2.4171      2.00000
    267      -2.4164      2.00000
    268      -2.4136      2.00000
    269      -2.4071      2.00000
    270      -2.3520      2.00000
    271      -2.3359      2.00000
    272      -2.3274      2.00000
    273      -2.3184      2.00000
    274      -2.1440      2.00000
    275      -1.8795      2.00000
    276      -1.7484      2.00000
    277      -1.1059      2.00000
    278      -1.0912      2.00000
    279      -1.0827      2.00000
    280      -1.0603      2.00000
    281      -1.0408      2.00000
    282      -1.0073      2.00000
    283      -0.8818      2.00000
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    285      -0.8654      2.00000
    286      -0.8652      2.00000
    287      -0.7924      2.00000
    288      -0.7838      2.00000
    289      -0.7417      2.00000
    290      -0.7380      2.00000
    291      -0.7163      2.00000
    292      -0.6870      2.00000
    293      -0.6859      2.00000
    294      -0.6832      2.00000
    295      -0.6727      2.00000
    296      -0.6630      2.00000
    297      -0.6617      2.00000
    298      -0.6112      2.00000
    299      -0.5283      2.00000
    300      -0.5180      2.00000
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    302      -0.5104      2.00000
    303      -0.5081      2.00000
    304      -0.4912      2.00000
    305      -0.4907      2.00000
    306      -0.4664      2.00000
    307      -0.4628      2.00000
    308      -0.4614      2.00000
    309      -0.4565      2.00000
    310      -0.4523      2.00000
    311      -0.4351      2.00000
    312      -0.4031      2.00000
    313      -0.3972      2.00000
    314      -0.3860      2.00000
    315      -0.3671      2.00000
    316      -0.3647      2.00000
    317      -0.3563      2.00000
    318      -0.3465      2.00000
    319      -0.3425      2.00000
    320      -0.3344      2.00000
    321      -0.3154      2.00000
    322      -0.3117      2.00000
    323      -0.2988      2.00000
    324      -0.2714      2.00000
    325      -0.2673      2.00000
    326      -0.2649      2.00000
    327      -0.2547      2.00000
    328      -0.2429      2.00000
    329      -0.0629      2.00000
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    331       0.0146      2.00000
    332       0.0153      2.00000
    333       0.0401      2.00000
    334       0.0438      2.00000
    335       0.0480      2.00000
    336       0.0489      2.00000
    337       0.0593      2.00000
    338       0.0941      2.00000
    339       0.1044      2.00000
    340       0.1156      2.00000
    341       0.1187      2.00000
    342       0.1302      2.00000
    343       0.1456      2.00000
    344       0.1798      2.00000
    345       0.1820      2.00000
    346       0.1822      2.00000
    347       0.1957      2.00000
    348       0.2006      2.00000
    349       0.2021      2.00000
    350       0.2055      2.00000
    351       0.2298      2.00000
    352       0.2449      2.00000
    353       0.2612      2.00000
    354       0.2649      2.00000
    355       0.2745      2.00000
    356       0.2785      2.00000
    357       0.2883      2.00000
    358       0.3077      2.00000
    359       0.3721      2.00000
    360       0.3874      2.00000
    361       0.4012      2.00000
    362       0.4063      2.00000
    363       0.4164      2.00000
    364       0.4619      2.00000
    365       0.4691      2.00000
    366       0.6854      2.00000
    367       0.8700      2.00000
    368       0.8741      2.00000
    369       0.9105      2.00000
    370       0.9329      2.00000
    371       0.9476      2.00000
    372       0.9649      2.00000
    373       0.9667      2.00000
    374       0.9724      2.00000
    375       0.9854      2.00000
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    457       8.8871      0.00000
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    521       9.8511      0.00000
    522       9.8743      0.00000

 k-point     3 :       0.0000    0.5000    0.0000
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      2     -36.0535      2.00000
      3     -36.0184      2.00000
      4     -36.0177      2.00000
      5     -35.9952      2.00000
      6     -35.9946      2.00000
      7     -35.9831      2.00000
      8     -35.9829      2.00000
      9     -35.9496      2.00000
     10     -35.9492      2.00000
     11     -35.9110      2.00000
     12     -35.9105      2.00000
     13     -35.8362      2.00000
     14     -35.8350      2.00000
     15     -35.7893      2.00000
     16     -35.7886      2.00000
     17     -35.7533      2.00000
     18     -35.7526      2.00000
     19     -35.7448      2.00000
     20     -35.7440      2.00000
     21     -35.7409      2.00000
     22     -35.7403      2.00000
     23     -35.7369      2.00000
     24     -35.7364      2.00000
     25     -35.7190      2.00000
     26     -35.7169      2.00000
     27     -35.7163      2.00000
     28     -35.7147      2.00000
     29     -35.7064      2.00000
     30     -35.7058      2.00000
     31     -18.3288      2.00000
     32     -18.3158      2.00000
     33     -18.2926      2.00000
     34     -18.2922      2.00000
     35     -18.2838      2.00000
     36     -18.2786      2.00000
     37     -18.2665      2.00000
     38     -18.2509      2.00000
     39     -18.2331      2.00000
     40     -18.2026      2.00000
     41     -18.2014      2.00000
     42     -18.1876      2.00000
     43     -18.1593      2.00000
     44     -18.1461      2.00000
     45     -18.1380      2.00000
     46     -18.1331      2.00000
     47     -18.1085      2.00000
     48     -18.0380      2.00000
     49     -17.4102      2.00000
     50     -17.3945      2.00000
     51     -17.3715      2.00000
     52     -17.3620      2.00000
     53     -17.3467      2.00000
     54     -17.3433      2.00000
     55     -17.2687      2.00000
     56     -17.2491      2.00000
     57     -17.2409      2.00000
     58     -17.2380      2.00000
     59     -17.2201      2.00000
     60     -17.2144      2.00000
     61     -17.2075      2.00000
     62     -17.2009      2.00000
     63     -17.1938      2.00000
     64     -17.1878      2.00000
     65     -17.1761      2.00000
     66     -17.1581      2.00000
     67     -17.1501      2.00000
     68     -17.1480      2.00000
     69     -17.1377      2.00000
     70     -17.1256      2.00000
     71     -17.1205      2.00000
     72     -17.1173      2.00000
     73     -17.1164      2.00000
     74     -17.1102      2.00000
     75     -17.1012      2.00000
     76     -17.0859      2.00000
     77     -17.0722      2.00000
     78     -17.0606      2.00000
     79     -17.0571      2.00000
     80     -17.0496      2.00000
     81     -17.0473      2.00000
     82     -17.0387      2.00000
     83     -17.0375      2.00000
     84     -17.0362      2.00000
     85     -17.0177      2.00000
     86     -17.0163      2.00000
     87     -17.0027      2.00000
     88     -16.9905      2.00000
     89     -16.9881      2.00000
     90     -16.9761      2.00000
     91     -16.9549      2.00000
     92     -16.9495      2.00000
     93     -16.9413      2.00000
     94     -16.9350      2.00000
     95     -16.9234      2.00000
     96     -16.9188      2.00000
     97     -16.9123      2.00000
     98     -16.9007      2.00000
     99     -16.8971      2.00000
    100     -16.8937      2.00000
    101     -16.8935      2.00000
    102     -16.8898      2.00000
    103     -16.8851      2.00000
    104     -16.8788      2.00000
    105     -16.8734      2.00000
    106     -16.8732      2.00000
    107     -16.8657      2.00000
    108     -16.8590      2.00000
    109     -16.8487      2.00000
    110     -16.8460      2.00000
    111     -16.8444      2.00000
    112     -16.8427      2.00000
    113     -16.8411      2.00000
    114     -16.8272      2.00000
    115     -16.8154      2.00000
    116     -16.8041      2.00000
    117     -16.8018      2.00000
    118     -16.7916      2.00000
    119     -16.7820      2.00000
    120     -16.7794      2.00000
    121     -16.7716      2.00000
    122     -16.7661      2.00000
    123     -16.7289      2.00000
    124     -16.7221      2.00000
    125     -16.7164      2.00000
    126     -16.7051      2.00000
    127     -16.6868      2.00000
    128     -16.6737      2.00000
    129     -16.6687      2.00000
    130     -16.6598      2.00000
    131     -16.6422      2.00000
    132     -16.6418      2.00000
    133     -16.6263      2.00000
    134     -16.6197      2.00000
    135     -16.6140      2.00000
    136     -16.6131      2.00000
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    140     -15.4911      2.00000
    141     -15.4387      2.00000
    142     -15.4276      2.00000
    143     -15.4273      2.00000
    144     -15.4238      2.00000
    145     -15.3981      2.00000
    146     -15.3824      2.00000
    147     -15.3561      2.00000
    148     -15.3527      2.00000
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    150     -15.3293      2.00000
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    154     -15.3079      2.00000
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    159     -15.2406      2.00000
    160     -15.2347      2.00000
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    162     -15.2168      2.00000
    163     -15.2102      2.00000
    164     -15.2090      2.00000
    165     -15.2010      2.00000
    166     -15.1930      2.00000
    167     -15.1667      2.00000
    168     -15.1659      2.00000
    169     -15.1518      2.00000
    170     -15.1496      2.00000
    171     -15.1425      2.00000
    172     -15.1365      2.00000
    173     -15.1176      2.00000
    174     -15.1076      2.00000
    175     -15.1057      2.00000
    176     -15.0933      2.00000
    177     -15.0824      2.00000
    178     -15.0810      2.00000
    179     -15.0765      2.00000
    180     -15.0647      2.00000
    181     -15.0587      2.00000
    182     -15.0574      2.00000
    183     -15.0516      2.00000
    184     -15.0511      2.00000
    185     -15.0475      2.00000
    186     -15.0359      2.00000
    187     -15.0303      2.00000
    188     -14.9996      2.00000
    189     -14.9974      2.00000
    190     -14.9877      2.00000
    191     -14.9753      2.00000
    192     -14.9446      2.00000
    193     -14.9031      2.00000
    194     -14.8088      2.00000
    195     -14.7358      2.00000
    196     -14.7252      2.00000
    197     -14.6549      2.00000
    198     -14.6454      2.00000
    199      -5.1959      2.00000
    200      -5.1214      2.00000
    201      -5.0879      2.00000
    202      -5.0761      2.00000
    203      -4.9994      2.00000
    204      -4.9972      2.00000
    205      -4.9947      2.00000
    206      -4.9340      2.00000
    207      -4.9245      2.00000
    208      -4.9186      2.00000
    209      -4.9061      2.00000
    210      -4.9052      2.00000
    211      -4.8523      2.00000
    212      -4.8365      2.00000
    213      -4.8268      2.00000
    214      -4.7957      2.00000
    215      -4.7799      2.00000
    216      -4.7389      2.00000
    217      -3.3461      2.00000
    218      -3.3019      2.00000
    219      -3.2449      2.00000
    220      -3.2123      2.00000
    221      -3.2076      2.00000
    222      -3.1901      2.00000
    223      -3.1887      2.00000
    224      -3.0275      2.00000
    225      -2.9927      2.00000
    226      -2.9916      2.00000
    227      -2.9704      2.00000
    228      -2.9549      2.00000
    229      -2.9488      2.00000
    230      -2.9219      2.00000
    231      -2.8811      2.00000
    232      -2.8792      2.00000
    233      -2.8646      2.00000
    234      -2.8612      2.00000
    235      -2.8528      2.00000
    236      -2.8455      2.00000
    237      -2.8345      2.00000
    238      -2.8256      2.00000
    239      -2.8228      2.00000
    240      -2.8031      2.00000
    241      -2.7950      2.00000
    242      -2.7858      2.00000
    243      -2.7388      2.00000
    244      -2.6820      2.00000
    245      -2.6597      2.00000
    246      -2.6404      2.00000
    247      -2.6298      2.00000
    248      -2.6221      2.00000
    249      -2.6181      2.00000
    250      -2.6124      2.00000
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    256      -2.4692      2.00000
    257      -2.4648      2.00000
    258      -2.4481      2.00000
    259      -2.4455      2.00000
    260      -2.4340      2.00000
    261      -2.4291      2.00000
    262      -2.4261      2.00000
    263      -2.4184      2.00000
    264      -2.3727      2.00000
    265      -2.3617      2.00000
    266      -2.3504      2.00000
    267      -2.3419      2.00000
    268      -2.3337      2.00000
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    275      -1.8823      2.00000
    276      -1.7348      2.00000
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    278      -1.0093      2.00000
    279      -1.0035      2.00000
    280      -0.9809      2.00000
    281      -0.9728      2.00000
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    286      -0.8013      2.00000
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    289      -0.7809      2.00000
    290      -0.7785      2.00000
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    293      -0.6736      2.00000
    294      -0.6245      2.00000
    295      -0.6164      2.00000
    296      -0.5888      2.00000
    297      -0.5731      2.00000
    298      -0.5727      2.00000
    299      -0.5647      2.00000
    300      -0.5552      2.00000
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    303      -0.5425      2.00000
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    310      -0.4425      2.00000
    311      -0.4406      2.00000
    312      -0.4204      2.00000
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    314      -0.3989      2.00000
    315      -0.3900      2.00000
    316      -0.3552      2.00000
    317      -0.3371      2.00000
    318      -0.3361      2.00000
    319      -0.3137      2.00000
    320      -0.3112      2.00000
    321      -0.3083      2.00000
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    323      -0.2772      2.00000
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    333      -0.0506      2.00000
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    335      -0.0345      2.00000
    336      -0.0339      2.00000
    337       0.0346      2.00000
    338       0.0413      2.00000
    339       0.0696      2.00000
    340       0.0946      2.00000
    341       0.1028      2.00000
    342       0.1082      2.00000
    343       0.1505      2.00000
    344       0.1542      2.00000
    345       0.1618      2.00000
    346       0.1661      2.00000
    347       0.1847      2.00000
    348       0.1849      2.00000
    349       0.2060      2.00000
    350       0.2175      2.00000
    351       0.2355      2.00000
    352       0.2364      2.00000
    353       0.2661      2.00000
    354       0.3078      2.00000
    355       0.3206      2.00000
    356       0.3376      2.00000
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    358       0.4156      2.00000
    359       0.4264      2.00000
    360       0.4644      2.00000
    361       0.4879      2.00000
    362       0.4883      2.00000
    363       0.5063      2.00000
    364       0.5124      2.00000
    365       0.5132      2.00000
    366       0.5622      2.00000
    367       0.8502      2.00000
    368       0.8831      2.00000
    369       0.9033      2.00000
    370       0.9114      2.00000
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    372       0.9559      2.00000
    373       0.9820      2.00000
    374       1.0136      2.00000
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    376       1.0728      2.00000
    377       1.0913      2.00000
    378       1.1039      2.00000
    379       1.1163      2.00000
    380       1.1477      2.00000
    381       1.1508      2.00000
    382       1.1634      2.00000
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    396       1.3184      2.00000
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    400       1.3636      2.00000
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    411       1.5081      2.00000
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    452       8.7657      0.00000
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    522       9.8714      0.00000

 k-point     4 :       0.5000    0.5000    0.0000
  band No.  band energies     occupation 
      1     -36.0537      2.00000
      2     -36.0535      2.00000
      3     -36.0184      2.00000
      4     -36.0177      2.00000
      5     -35.9952      2.00000
      6     -35.9946      2.00000
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--------------------------------------------------------------------------------------------------------


 soft charge-density along one line, spin component           1
         0         1         2         3         4         5         6         7         8         9
 total charge-density along one line
 
 pseudopotential strength for first ion, spin component:           1
 12.379 -15.078   0.026  -0.066  -0.039  -0.032   0.083   0.050
-15.078  18.386  -0.033   0.084   0.050   0.041  -0.106  -0.063
  0.026  -0.033  -8.574   0.029   0.019  10.319  -0.039  -0.025
 -0.066   0.084   0.029  -8.652  -0.050  -0.039  10.422   0.067
 -0.039   0.050   0.019  -0.050  -8.597  -0.025   0.067  10.349
 -0.032   0.041  10.319  -0.039  -0.025 -12.269   0.052   0.034
  0.083  -0.106  -0.039  10.422   0.067   0.052 -12.408  -0.090
  0.050  -0.063  -0.025   0.067  10.349   0.034  -0.090 -12.309
 total augmentation occupancy for first ion, spin component:           1
  2.911   0.518  -0.096   0.248   0.151  -0.041   0.109   0.066
  0.518   0.136  -0.091   0.234   0.141  -0.022   0.061   0.036
 -0.096  -0.091   2.208  -0.043  -0.038   0.265  -0.041  -0.029
  0.248   0.234  -0.043   2.378   0.104  -0.041   0.380   0.075
  0.151   0.141  -0.038   0.104   2.245  -0.029   0.075   0.296
 -0.041  -0.022   0.265  -0.041  -0.029   0.036  -0.012  -0.008
  0.109   0.061  -0.041   0.380   0.075  -0.012   0.071   0.022
  0.066   0.036  -0.029   0.075   0.296  -0.008   0.022   0.046


------------------------ 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    0.44: real time    0.44
    STRESS:  cpu time    1.33: real time    1.33
    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  3158.96112  3158.96112  3158.96112
  Ewald  -16845.57664-16851.07148-15846.12337    -4.21016     0.09782   -84.18527
  Hartree  5613.72615  5613.93198  6062.04692    -0.81909    -5.02624   -20.60003
  E(xc)   -4053.23349 -4053.27387 -4048.53550    -0.00966    -0.01262    -0.24827
  Local   -2029.93149 -2031.09678 -3396.53247     4.88227     4.76268    87.29375
  n-local -2179.86586 -2181.46761 -2195.74992    -0.01999     0.61331    -0.98274
  augment  1163.85573  1164.53306  1164.03067    -0.00272    -0.00109     1.20768
  Kinetic 15125.35620 15135.77998 15056.32698     0.79227    -1.02883    19.58362
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total     -46.70829   -43.70361   -45.57558     0.61294    -0.59497     2.06873
  in kB     -45.67478   -42.73658   -44.56713     0.59937    -0.58181     2.02296
  external pressure =      -44.33 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
 -----------------------------------------------------------------------------------------------
   0.833E+02 -.974E+00 0.975E+02   -.994E+02 0.115E+02 -.124E+03   0.161E+02 -.105E+02 0.270E+02   0.587E-04 -.500E-03 0.175E-03
   0.839E+02 -.138E+01 0.930E+02   -.991E+02 0.126E+02 -.121E+03   0.152E+02 -.112E+02 0.278E+02   0.123E-03 -.192E-04 0.359E-03
   0.933E+02 0.647E+01 0.111E+03   -.110E+03 0.308E+01 -.138E+03   0.169E+02 -.955E+01 0.271E+02   -.249E-04 -.982E-04 0.115E-03
   -.933E+02 -.646E+01 -.111E+03   0.110E+03 -.310E+01 0.138E+03   -.169E+02 0.956E+01 -.271E+02   0.230E-04 0.103E-03 -.322E-04
   -.839E+02 0.139E+01 -.930E+02   0.991E+02 -.126E+02 0.121E+03   -.152E+02 0.112E+02 -.278E+02   -.102E-03 0.216E-04 -.297E-03
   -.833E+02 0.926E+00 -.975E+02   0.994E+02 -.114E+02 0.124E+03   -.161E+02 0.105E+02 -.269E+02   -.842E-04 0.505E-03 -.309E-03
   -.450E+02 0.790E+02 0.102E+03   0.454E+02 -.994E+02 -.129E+03   -.413E+00 0.203E+02 0.272E+02   0.262E-03 -.175E-02 -.940E-03
   -.400E+02 0.755E+02 0.913E+02   0.383E+02 -.948E+02 -.119E+03   0.175E+01 0.193E+02 0.274E+02   -.216E-04 -.366E-03 0.337E-03
   -.518E+02 0.798E+02 0.112E+03   0.534E+02 -.100E+03 -.138E+03   -.165E+01 0.207E+02 0.266E+02   -.453E-05 -.146E-03 -.733E-04
   0.518E+02 -.798E+02 -.112E+03   -.534E+02 0.100E+03 0.138E+03   0.164E+01 -.207E+02 -.266E+02   -.708E-05 0.125E-03 0.117E-03
   0.400E+02 -.755E+02 -.913E+02   -.383E+02 0.948E+02 0.119E+03   -.175E+01 -.193E+02 -.274E+02   0.197E-04 0.377E-03 -.270E-03
   0.450E+02 -.790E+02 -.102E+03   -.454E+02 0.994E+02 0.129E+03   0.419E+00 -.203E+02 -.272E+02   -.251E-03 0.176E-02 0.846E-03
   -.403E+02 -.772E+02 0.100E+03   0.573E+02 0.863E+02 -.128E+03   -.170E+02 -.916E+01 0.277E+02   -.165E-03 0.824E-03 -.464E-03
   -.428E+02 -.714E+02 0.929E+02   0.599E+02 0.793E+02 -.121E+03   -.171E+02 -.790E+01 0.278E+02   -.238E-03 0.159E-03 0.386E-03
   -.410E+02 -.824E+02 0.112E+03   0.576E+02 0.928E+02 -.139E+03   -.166E+02 -.104E+02 0.271E+02   -.236E-03 0.102E-03 0.849E-05
   0.410E+02 0.824E+02 -.112E+03   -.576E+02 -.928E+02 0.139E+03   0.166E+02 0.104E+02 -.271E+02   0.235E-03 -.106E-03 0.719E-04
   0.428E+02 0.714E+02 -.929E+02   -.599E+02 -.794E+02 0.121E+03   0.171E+02 0.791E+01 -.278E+02   0.232E-03 -.162E-03 -.329E-03
   0.403E+02 0.772E+02 -.100E+03   -.573E+02 -.863E+02 0.128E+03   0.170E+02 0.915E+01 -.277E+02   0.164E-03 -.827E-03 0.342E-03
   -.873E+02 -.315E+01 0.966E+02   0.104E+03 -.714E+01 -.124E+03   -.167E+02 0.103E+02 0.272E+02   -.336E-03 0.118E-03 -.842E-03
   -.105E+03 -.720E+01 0.106E+03   0.124E+03 -.135E+01 -.132E+03   -.186E+02 0.855E+01 0.264E+02   -.161E-05 0.166E-04 -.271E-03
   -.888E+02 -.298E+01 0.104E+03   0.107E+03 -.589E+01 -.131E+03   -.180E+02 0.886E+01 0.267E+02   -.497E-04 0.633E-03 0.257E-02
   0.888E+02 0.295E+01 -.104E+03   -.107E+03 0.591E+01 0.131E+03   0.181E+02 -.885E+01 -.267E+02   0.568E-04 -.632E-03 -.258E-02
   0.105E+03 0.721E+01 -.106E+03   -.124E+03 0.133E+01 0.132E+03   0.186E+02 -.854E+01 -.264E+02   0.180E-04 -.199E-04 0.266E-03
   0.873E+02 0.317E+01 -.966E+02   -.104E+03 0.712E+01 0.124E+03   0.167E+02 -.103E+02 -.272E+02   0.325E-03 -.112E-03 0.841E-03
   0.418E+02 -.754E+02 0.920E+02   -.403E+02 0.944E+02 -.119E+03   -.151E+01 -.190E+02 0.274E+02   -.198E-03 0.897E-03 -.187E-02
   0.591E+02 -.845E+02 0.106E+03   -.601E+02 0.104E+03 -.133E+03   0.103E+01 -.199E+02 0.269E+02   0.277E-05 0.209E-03 -.119E-03
   0.480E+02 -.786E+02 0.109E+03   -.469E+02 0.974E+02 -.136E+03   -.115E+01 -.187E+02 0.276E+02   0.518E-03 0.479E-03 0.715E-03
   -.480E+02 0.786E+02 -.109E+03   0.469E+02 -.974E+02 0.136E+03   0.114E+01 0.187E+02 -.276E+02   -.521E-03 -.464E-03 -.750E-03
   -.591E+02 0.845E+02 -.106E+03   0.601E+02 -.104E+03 0.133E+03   -.104E+01 0.199E+02 -.269E+02   0.408E-05 -.200E-03 0.108E-03
   -.418E+02 0.754E+02 -.920E+02   0.403E+02 -.944E+02 0.119E+03   0.151E+01 0.190E+02 -.274E+02   0.194E-03 -.926E-03 0.190E-02
   0.450E+02 0.769E+02 0.903E+02   -.628E+02 -.857E+02 -.117E+03   0.179E+02 0.882E+01 0.267E+02   0.281E-03 -.444E-03 -.145E-02
   0.463E+02 0.953E+02 0.105E+03   -.634E+02 -.107E+03 -.131E+03   0.171E+02 0.113E+02 0.264E+02   0.151E-03 -.955E-04 -.168E-03
   0.402E+02 0.824E+02 0.108E+03   -.571E+02 -.932E+02 -.135E+03   0.169E+02 0.108E+02 0.267E+02   0.205E-03 -.465E-03 0.168E-02
   -.402E+02 -.824E+02 -.108E+03   0.571E+02 0.932E+02 0.135E+03   -.169E+02 -.108E+02 -.267E+02   -.202E-03 0.453E-03 -.169E-02
   -.463E+02 -.953E+02 -.105E+03   0.634E+02 0.107E+03 0.131E+03   -.171E+02 -.113E+02 -.264E+02   -.161E-03 0.997E-04 0.163E-03
   -.450E+02 -.769E+02 -.903E+02   0.628E+02 0.857E+02 0.117E+03   -.179E+02 -.882E+01 -.267E+02   -.287E-03 0.443E-03 0.144E-02
   -.630E+02 -.294E+02 -.271E+01   0.891E+02 0.488E+02 0.294E+01   -.260E+02 -.194E+02 -.238E+00   0.826E-03 0.526E-03 -.883E-03
   -.642E+02 -.218E+02 -.449E+01   0.901E+02 0.406E+02 0.387E+01   -.259E+02 -.188E+02 0.632E+00   0.115E-03 -.405E-04 0.490E-03
   -.658E+02 -.262E+02 0.118E+02   0.916E+02 0.457E+02 -.118E+02   -.257E+02 -.195E+02 -.315E-01   0.365E-03 0.236E-03 0.508E-03
   0.658E+02 0.261E+02 -.118E+02   -.915E+02 -.456E+02 0.118E+02   0.257E+02 0.195E+02 0.284E-01   -.335E-03 -.211E-03 -.456E-03
   0.642E+02 0.218E+02 0.452E+01   -.901E+02 -.406E+02 -.389E+01   0.259E+02 0.188E+02 -.628E+00   -.132E-03 0.175E-04 -.462E-03
   0.630E+02 0.294E+02 0.268E+01   -.891E+02 -.489E+02 -.291E+01   0.260E+02 0.194E+02 0.236E+00   -.830E-03 -.537E-03 0.805E-03
   0.543E+02 -.432E+02 -.637E+01   -.842E+02 0.555E+02 0.682E+01   0.299E+02 -.123E+02 -.463E+00   0.420E-03 0.385E-03 -.109E-02
   0.504E+02 -.452E+02 -.977E+01   -.796E+02 0.580E+02 0.975E+01   0.292E+02 -.128E+02 0.115E-01   0.730E-04 0.160E-03 0.384E-03
   0.560E+02 -.412E+02 0.397E+01   -.859E+02 0.538E+02 -.328E+01   0.299E+02 -.126E+02 -.701E+00   0.220E-03 0.117E-03 0.675E-03
   -.561E+02 0.412E+02 -.398E+01   0.860E+02 -.538E+02 0.329E+01   -.299E+02 0.126E+02 0.702E+00   -.204E-03 -.122E-03 -.617E-03
   -.505E+02 0.452E+02 0.980E+01   0.797E+02 -.580E+02 -.979E+01   -.292E+02 0.128E+02 -.941E-02   -.519E-04 -.165E-03 -.359E-03
   -.543E+02 0.432E+02 0.633E+01   0.842E+02 -.555E+02 -.678E+01   -.299E+02 0.123E+02 0.460E+00   -.430E-03 -.391E-03 0.101E-02
   0.631E+01 0.652E+02 -.972E+00   -.178E+01 -.968E+02 0.546E+00   -.461E+01 0.317E+02 0.452E+00   -.261E-03 0.137E-02 -.117E-02
   0.135E+02 0.671E+02 -.587E+01   -.100E+02 -.988E+02 0.525E+01   -.347E+01 0.317E+02 0.614E+00   0.176E-03 0.246E-03 0.462E-03
   0.895E+01 0.659E+02 0.896E+01   -.499E+01 -.979E+02 -.924E+01   -.398E+01 0.320E+02 0.301E+00   -.602E-04 0.505E-03 0.840E-03
   -.894E+01 -.659E+02 -.895E+01   0.498E+01 0.978E+02 0.923E+01   0.398E+01 -.320E+02 -.303E+00   0.493E-04 -.510E-03 -.787E-03
   -.134E+02 -.672E+02 0.588E+01   0.997E+01 0.989E+02 -.527E+01   0.347E+01 -.317E+02 -.610E+00   -.172E-03 -.216E-03 -.433E-03
   -.635E+01 -.652E+02 0.951E+00   0.182E+01 0.968E+02 -.528E+00   0.461E+01 -.317E+02 -.450E+00   0.258E-03 -.139E-02 0.109E-02
   -.840E+02 0.125E+02 -.545E+01   0.112E+03 0.251E+01 0.626E+01   -.282E+02 -.151E+02 -.851E+00   -.562E-03 -.522E-03 -.839E-03
   -.873E+02 0.119E+02 -.158E+02   0.116E+03 0.281E+01 0.179E+02   -.286E+02 -.147E+02 -.209E+01   0.207E-04 -.225E-03 0.370E-03
   -.863E+02 0.134E+02 0.784E+01   0.115E+03 0.142E+01 -.829E+01   -.285E+02 -.148E+02 0.508E+00   -.326E-03 -.436E-03 0.773E-03
   0.863E+02 -.134E+02 -.779E+01   -.115E+03 -.142E+01 0.823E+01   0.285E+02 0.148E+02 -.498E+00   0.319E-03 0.457E-03 -.728E-03
   0.873E+02 -.118E+02 0.158E+02   -.116E+03 -.283E+01 -.179E+02   0.286E+02 0.147E+02 0.209E+01   -.409E-04 0.212E-03 -.355E-03
   0.840E+02 -.125E+02 0.537E+01   -.112E+03 -.247E+01 -.617E+01   0.282E+02 0.151E+02 0.840E+00   0.577E-03 0.525E-03 0.778E-03
   0.342E+02 -.753E+02 0.444E+01   -.614E+02 0.922E+02 -.573E+01   0.270E+02 -.169E+02 0.134E+01   -.663E-03 0.408E-03 -.993E-03
   0.335E+02 -.833E+02 -.830E+01   -.605E+02 0.101E+03 0.930E+01   0.271E+02 -.176E+02 -.991E+00   -.955E-04 -.771E-04 0.490E-03
   0.335E+02 -.785E+02 0.173E+02   -.608E+02 0.954E+02 -.187E+02   0.272E+02 -.168E+02 0.136E+01   -.319E-03 0.659E-04 0.362E-03
   -.335E+02 0.785E+02 -.173E+02   0.608E+02 -.954E+02 0.187E+02   -.272E+02 0.168E+02 -.136E+01   0.287E-03 -.704E-04 -.315E-03
   -.335E+02 0.833E+02 0.832E+01   0.606E+02 -.101E+03 -.931E+01   -.271E+02 0.176E+02 0.987E+00   0.109E-03 0.696E-04 -.475E-03
   -.342E+02 0.753E+02 -.445E+01   0.613E+02 -.922E+02 0.574E+01   -.270E+02 0.169E+02 -.134E+01   0.669E-03 -.411E-03 0.926E-03
   0.476E+02 0.704E+02 -.109E+02   -.482E+02 -.102E+03 0.121E+02   0.562E+00 0.319E+02 -.121E+01   -.565E-04 -.421E-03 -.985E-03
   0.542E+02 0.710E+02 -.143E+02   -.557E+02 -.103E+03 0.161E+02   0.158E+01 0.322E+02 -.176E+01   -.852E-04 -.645E-04 0.423E-03
   0.541E+02 0.673E+02 0.754E+01   -.553E+02 -.994E+02 -.786E+01   0.123E+01 0.320E+02 0.311E+00   -.176E-03 -.135E-03 0.465E-03
   -.541E+02 -.674E+02 -.751E+01   0.553E+02 0.994E+02 0.782E+01   -.122E+01 -.320E+02 -.302E+00   0.185E-03 0.146E-03 -.410E-03
   -.541E+02 -.710E+02 0.143E+02   0.557E+02 0.103E+03 -.161E+02   -.158E+01 -.322E+02 0.176E+01   0.825E-04 0.649E-04 -.408E-03
   -.476E+02 -.704E+02 0.109E+02   0.482E+02 0.102E+03 -.121E+02   -.563E+00 -.319E+02 0.121E+01   0.465E-04 0.421E-03 0.916E-03
   0.205E+02 -.105E+01 -.463E+02   -.327E+02 0.907E+00 0.778E+02   0.122E+02 0.147E+00 -.314E+02   -.430E-03 0.373E-03 -.159E-02
   0.472E+00 0.582E-01 -.487E+02   -.220E+00 -.199E+00 0.813E+02   -.259E+00 0.144E+00 -.326E+02   -.781E-04 0.214E-04 0.434E-03
   0.213E+00 -.110E+01 0.362E+02   -.281E+00 0.152E+01 -.686E+02   0.451E-01 -.417E+00 0.324E+02   0.767E-04 0.194E-04 0.728E-03
   -.211E+00 0.109E+01 -.362E+02   0.280E+00 -.151E+01 0.687E+02   -.467E-01 0.414E+00 -.324E+02   -.729E-04 -.223E-04 -.676E-03
   -.465E+00 -.473E-01 0.487E+02   0.213E+00 0.190E+00 -.814E+02   0.259E+00 -.146E+00 0.326E+02   0.736E-04 -.192E-04 -.404E-03
   -.206E+02 0.104E+01 0.464E+02   0.329E+02 -.904E+00 -.778E+02   -.123E+02 -.144E+00 0.314E+02   0.453E-03 -.364E-03 0.146E-02
   0.973E+02 0.504E+02 -.699E+01   -.953E+02 -.507E+02 0.746E+01   -.194E+01 0.280E+00 -.441E+00   0.205E-03 -.120E-02 -.211E-02
   0.111E+03 0.510E+02 -.249E+02   -.109E+03 -.520E+02 0.248E+02   -.191E+01 0.104E+01 0.111E+00   0.127E-03 -.150E-03 0.671E-03
   0.106E+03 0.484E+02 0.184E+02   -.104E+03 -.491E+02 -.182E+02   -.197E+01 0.672E+00 -.181E+00   0.325E-03 -.448E-03 0.110E-02
   -.106E+03 -.484E+02 -.184E+02   0.104E+03 0.490E+02 0.183E+02   0.197E+01 -.673E+00 0.183E+00   -.317E-03 0.430E-03 -.101E-02
   -.111E+03 -.510E+02 0.249E+02   0.109E+03 0.520E+02 -.248E+02   0.191E+01 -.104E+01 -.110E+00   -.130E-03 0.158E-03 -.626E-03
   -.973E+02 -.505E+02 0.696E+01   0.953E+02 0.507E+02 -.742E+01   0.194E+01 -.277E+00 0.440E+00   -.208E-03 0.121E-02 0.197E-02
   -.918E+02 0.656E+02 -.167E+02   0.912E+02 -.636E+02 0.164E+02   0.601E+00 -.198E+01 0.427E+00   0.421E-03 -.375E-03 -.252E-02
   -.100E+03 0.706E+02 -.250E+02   0.100E+03 -.685E+02 0.249E+02   0.772E-01 -.214E+01 0.152E+00   -.172E-03 -.205E-03 0.376E-03
   -.947E+02 0.666E+02 0.178E+02   0.942E+02 -.646E+02 -.177E+02   0.461E+00 -.201E+01 -.130E+00   -.120E-03 -.205E-03 0.138E-02
   0.947E+02 -.666E+02 -.179E+02   -.942E+02 0.646E+02 0.178E+02   -.460E+00 0.201E+01 0.132E+00   0.138E-03 0.201E-03 -.130E-02
   0.100E+03 -.706E+02 0.251E+02   -.100E+03 0.685E+02 -.250E+02   -.762E-01 0.214E+01 -.152E+00   0.171E-03 0.208E-03 -.339E-03
   0.919E+02 -.656E+02 0.167E+02   -.913E+02 0.636E+02 -.163E+02   -.604E+00 0.199E+01 -.429E+00   -.438E-03 0.383E-03 0.239E-02
   -.140E+02 -.114E+03 -.420E+01   0.125E+02 0.113E+03 0.472E+01   0.150E+01 0.167E+01 -.538E+00   -.357E-03 0.972E-03 -.172E-02
   -.105E+02 -.120E+03 -.254E+02   0.869E+01 0.119E+03 0.252E+02   0.184E+01 0.111E+01 0.219E+00   -.152E-03 0.280E-03 0.822E-03
   -.105E+02 -.118E+03 0.171E+02   0.900E+01 0.117E+03 -.171E+02   0.153E+01 0.133E+01 -.440E-02   0.592E-04 0.634E-03 0.985E-03
   0.105E+02 0.118E+03 -.171E+02   -.898E+01 -.117E+03 0.171E+02   -.153E+01 -.133E+01 0.424E-02   -.784E-04 -.614E-03 -.901E-03
   0.105E+02 0.120E+03 0.255E+02   -.869E+01 -.119E+03 -.253E+02   -.184E+01 -.111E+01 -.218E+00   0.150E-03 -.285E-03 -.785E-03
   0.140E+02 0.115E+03 0.416E+01   -.125E+02 -.113E+03 -.468E+01   -.149E+01 -.167E+01 0.539E+00   0.391E-03 -.965E-03 0.160E-02
   0.394E+01 0.259E+01 -.680E+02   -.389E+01 -.252E+01 0.681E+02   -.566E-01 -.653E-01 -.636E-01   0.412E-03 0.419E-03 0.425E-03
   0.117E+01 0.257E+01 -.310E+02   -.109E+01 -.250E+01 0.315E+02   -.799E-01 -.759E-01 -.469E+00   0.127E-03 0.406E-03 -.259E-03
   0.218E+01 -.543E+01 -.495E+02   -.212E+01 0.545E+01 0.497E+02   -.541E-01 -.885E-02 -.226E+00   0.531E-03 0.855E-03 -.240E-03
   -.115E+01 -.259E+01 0.310E+02   0.107E+01 0.252E+01 -.315E+02   0.799E-01 0.767E-01 0.469E+00   -.126E-03 -.409E-03 0.356E-03
   -.394E+01 -.256E+01 0.681E+02   0.388E+01 0.250E+01 -.681E+02   0.562E-01 0.648E-01 0.627E-01   -.416E-03 -.419E-03 -.325E-03
   -.219E+01 0.544E+01 0.494E+02   0.214E+01 -.546E+01 -.496E+02   0.549E-01 0.842E-02 0.226E+00   -.531E-03 -.857E-03 0.534E-04
   0.783E+01 0.899E+00 -.587E+02   -.775E+01 -.110E+01 0.590E+02   -.111E+00 0.172E+00 -.334E+00   -.323E-03 -.889E-03 -.238E-02
   0.128E+01 0.204E+01 -.492E+02   -.128E+01 -.202E+01 0.492E+02   -.262E-03 -.217E-01 0.283E-01   -.198E-03 -.282E-03 0.478E-06
   0.200E+01 0.318E+01 -.434E+02   -.197E+01 -.325E+01 0.436E+02   -.294E-01 0.649E-01 -.153E+00   -.342E-03 -.675E-03 0.227E-02
   -.205E+01 -.318E+01 0.434E+02   0.203E+01 0.325E+01 -.436E+02   0.309E-01 -.645E-01 0.152E+00   0.331E-03 0.674E-03 -.229E-02
   -.126E+01 -.205E+01 0.492E+02   0.126E+01 0.203E+01 -.492E+02   -.526E-03 0.217E-01 -.265E-01   0.198E-03 0.277E-03 0.105E-04
   -.776E+01 -.840E+00 0.587E+02   0.768E+01 0.105E+01 -.591E+02   0.110E+00 -.173E+00 0.333E+00   0.333E-03 0.891E-03 0.238E-02
   0.817E+01 0.389E+02 -.284E+01   -.911E+01 -.382E+02 0.305E+01   0.918E+00 -.664E+00 -.183E+00   -.198E-03 -.169E-04 -.933E-03
   0.858E+01 0.398E+02 -.788E+01   -.972E+01 -.389E+02 0.775E+01   0.114E+01 -.862E+00 0.125E+00   0.823E-04 0.702E-05 0.344E-03
   0.112E+02 0.418E+02 0.596E+01   -.121E+02 -.411E+02 -.586E+01   0.940E+00 -.630E+00 -.130E+00   -.618E-04 -.420E-05 0.582E-03
   -.111E+02 -.418E+02 -.595E+01   0.121E+02 0.412E+02 0.585E+01   -.941E+00 0.633E+00 0.132E+00   0.532E-04 0.143E-04 -.541E-03
   -.858E+01 -.398E+02 0.789E+01   0.972E+01 0.389E+02 -.777E+01   -.114E+01 0.862E+00 -.126E+00   -.744E-04 -.393E-05 -.324E-03
   -.822E+01 -.389E+02 0.277E+01   0.916E+01 0.382E+02 -.299E+01   -.913E+00 0.660E+00 0.193E+00   0.197E-03 0.125E-04 0.875E-03
   -.400E+02 -.976E+01 -.198E+01   0.400E+02 0.854E+01 0.176E+01   0.213E-01 0.122E+01 0.286E+00   -.271E-04 -.310E-03 -.758E-03
   -.399E+02 -.125E+02 -.640E+01   0.397E+02 0.112E+02 0.626E+01   0.205E+00 0.135E+01 0.145E+00   0.275E-04 -.140E-03 0.354E-03
   -.398E+02 -.119E+02 0.127E+02   0.398E+02 0.106E+02 -.125E+02   0.368E-01 0.130E+01 -.196E+00   0.728E-04 -.179E-03 0.515E-03
   0.398E+02 0.119E+02 -.127E+02   -.398E+02 -.106E+02 0.125E+02   -.392E-01 -.130E+01 0.195E+00   -.817E-04 0.171E-03 -.476E-03
   0.399E+02 0.125E+02 0.642E+01   -.397E+02 -.112E+02 -.628E+01   -.204E+00 -.135E+01 -.146E+00   -.264E-04 0.139E-03 -.334E-03
   0.400E+02 0.978E+01 0.198E+01   -.400E+02 -.856E+01 -.175E+01   -.142E-01 -.122E+01 -.285E+00   0.335E-04 0.311E-03 0.698E-03
   0.303E+02 -.295E+02 -.559E+01   -.292E+02 0.300E+02 0.534E+01   -.110E+01 -.541E+00 0.337E+00   0.184E-04 0.229E-03 -.890E-03
   0.300E+02 -.286E+02 -.782E+01   -.287E+02 0.291E+02 0.759E+01   -.129E+01 -.513E+00 0.220E+00   -.108E-03 0.684E-04 0.325E-03
   0.327E+02 -.289E+02 0.867E+01   -.316E+02 0.294E+02 -.861E+01   -.114E+01 -.552E+00 -.113E+00   -.105E-03 0.998E-04 0.514E-03
   -.327E+02 0.289E+02 -.867E+01   0.316E+02 -.294E+02 0.861E+01   0.114E+01 0.552E+00 0.111E+00   0.111E-03 -.101E-03 -.472E-03
   -.300E+02 0.286E+02 0.785E+01   0.287E+02 -.291E+02 -.762E+01   0.129E+01 0.514E+00 -.221E+00   0.106E-03 -.674E-04 -.306E-03
   -.303E+02 0.295E+02 0.556E+01   0.291E+02 -.300E+02 -.531E+01   0.110E+01 0.543E+00 -.333E+00   -.240E-04 -.234E-03 0.830E-03
   0.174E+00 -.607E+00 0.725E+02   -.118E+00 0.675E+00 -.805E+02   -.187E-01 -.839E-01 0.789E+01   0.275E-04 -.158E-04 -.293E-03
   -.507E+00 0.281E+00 -.707E+02   0.552E+00 -.313E+00 0.786E+02   -.498E-01 0.335E-01 -.789E+01   0.276E-04 -.514E-05 -.285E-04
   0.210E+02 -.687E-01 -.654E+02   -.239E+02 0.964E-02 0.726E+02   0.293E+01 0.194E-01 -.720E+01   0.500E-04 -.401E-04 0.114E-03
   -.209E+02 0.598E-01 0.653E+02   0.238E+02 -.664E-03 -.725E+02   -.292E+01 -.200E-01 0.719E+01   -.486E-04 0.410E-04 -.134E-03
   0.509E+00 -.275E+00 0.707E+02   -.553E+00 0.307E+00 -.786E+02   0.496E-01 -.330E-01 0.789E+01   -.279E-04 0.509E-05 0.397E-04
   -.168E+00 0.609E+00 -.725E+02   0.112E+00 -.678E+00 0.804E+02   0.193E-01 0.845E-01 -.789E+01   -.270E-04 0.157E-04 0.296E-03
 -----------------------------------------------------------------------------------------------
   0.371E-01 0.293E-02 -.547E-02   -.204E-13 -.907E-12 0.540E-12   -.375E-01 -.269E-02 0.783E-02   0.131E-04 0.960E-05 -.593E-04
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      2.88508      0.71885      0.44813         0.023732     -0.036063      0.141098
      2.95507      0.75195      7.35036         0.005953      0.000687     -0.003341
      2.87903      0.70138     14.28779        -0.017869     -0.002737      0.072560
      1.89812      7.57078      6.44680         0.017732      0.003905     -0.070005
      1.82300      7.52075     13.38415        -0.003965     -0.001555      0.006018
      1.89246      7.55361     20.28641        -0.027882      0.038472     -0.148526
      7.53625      2.10494      0.49199         0.022168     -0.102851     -0.138928
      7.44230      2.16441      7.36897         0.001872     -0.011275     -0.002829
      7.59496      2.08690     14.33343        -0.004354      0.015368     -0.045686
     -2.81718      6.18556      6.40120         0.003194     -0.017696      0.043574
     -2.66466      6.10805     13.36554        -0.001514      0.012674      0.005565
     -2.75935      6.16763     20.24239        -0.022387      0.103667      0.140008
      3.93151      5.40207      0.46132         0.006292      0.021978     -0.046958
      3.93305      5.34750      7.36435        -0.007801      0.003473     -0.001470
      3.93368      5.47016     14.31025        -0.015382      0.001526     -0.004342
      0.84392      2.80210      6.42427         0.014994     -0.002436      0.007450
      0.84475      2.92489     13.37019         0.006342     -0.003746      0.003454
      0.84578      2.87033     20.27328        -0.005374     -0.021928      0.043463
      1.87217      7.55361      3.93745        -0.027084      0.031702      0.011852
      2.00064      7.63058     10.89185         0.000411      0.001806     -0.005150
      1.96260      7.61376     17.78087        -0.138786      0.001017      0.125770
      2.81415      0.65817      2.95346         0.138768     -0.000502     -0.125308
      2.77694      0.64180      9.84267         0.001104     -0.002391      0.004212
      2.90565      0.71894     16.79734         0.027120     -0.030891     -0.013860
     -2.67948      6.09077      3.90689         0.010971      0.067417     -0.062897
     -2.77590      6.15793     10.86711         0.000966     -0.001946      0.002912
     -2.68706      6.11055     17.73668        -0.062892      0.099768     -0.013607
      7.46424      2.16192      2.99788         0.062929     -0.098362      0.010653
      7.55401      2.11442      9.86747        -0.000886      0.003206     -0.004745
      7.45693      2.18165     16.82762        -0.011997     -0.070529      0.066527
      0.80692      2.87602      3.92825        -0.016254     -0.024654     -0.050906
      0.81988      2.76069     10.87327         0.003578     -0.004043     -0.001583
      0.81517      2.77958     17.77032         0.053141      0.017453      0.029997
      3.96223      5.49290      2.96416        -0.053542     -0.018507     -0.030047
      3.95793      5.51193      9.86130        -0.004570      0.004098      0.001175
      3.97053      5.39611     16.80642         0.015796      0.024093      0.049200
     -0.83983      4.01036      1.73335         0.084168      0.113505     -0.004708
     -0.83820      4.02015      8.61715        -0.002015     -0.003157      0.004846
     -0.84858      4.03552     15.56253         0.020422      0.042265     -0.024620
      5.62597      4.23683      5.17219        -0.017374     -0.039530      0.024853
      5.61614      4.25236     12.11731        -0.000515      0.000456     -0.004497
      5.61723      4.26195     19.00116        -0.085885     -0.115331      0.004239
      1.70562      5.51141      1.74418         0.024445     -0.011428     -0.014366
      1.70908      5.52992      8.64579         0.009283      0.002300     -0.000136
      1.70884      5.52266     15.58508         0.041072     -0.006553     -0.008281
      3.06868      2.74975      5.14939        -0.038738      0.005850      0.008623
      3.06863      2.74257     12.08880        -0.007069     -0.002967      0.000154
      3.07175      2.76111     18.99043        -0.024619      0.010564      0.014041
     -0.84884      6.98774      1.69616        -0.077356      0.109557      0.025491
     -0.87880      6.98226      8.60792         0.004075      0.011754      0.000213
     -0.84379      6.99799     15.53796        -0.020640      0.033100      0.029102
      5.62142      1.27454      5.19671         0.019490     -0.033079     -0.029130
      5.65662      1.29016     12.12659        -0.004433     -0.007706      0.000363
      5.62603      1.28458     19.03816         0.077564     -0.110396     -0.025553
      5.00895      1.03850      1.75667        -0.037249     -0.057354     -0.046151
      5.02234      1.01558      8.73551         0.002080     -0.005492     -0.003062
      5.04564      1.03702     15.52299        -0.063511     -0.023617      0.051487
     -0.26813      7.23541      5.21113         0.061746      0.024590     -0.051012
     -0.24440      7.25697     11.99942        -0.005379      0.003363      0.002617
     -0.23187      7.23379     18.97822         0.038773      0.058595      0.046256
      6.15649      3.83536      1.67410        -0.102266      0.020284      0.047992
      6.15223      3.85391      8.69155        -0.000942      0.001141      0.003188
      6.15059      3.82241     15.48010        -0.041678      0.039269     -0.050078
     -1.37301      4.44998      5.25444         0.038540     -0.038921      0.049862
     -1.37435      4.41856     12.04327         0.003198     -0.002528     -0.003336
     -1.37915      4.43734     19.06058         0.100775     -0.019860     -0.048840
      3.17617      3.41255      1.78213        -0.033859     -0.043031     -0.005904
      3.14504      3.40325      8.72863        -0.002698     -0.002465      0.004069
      3.15716      3.40463     15.53214        -0.009693     -0.004542     -0.004286
      1.62022      4.86761      5.20224         0.010620      0.007070      0.005157
      1.63281      4.86925     12.00611         0.002205      0.003081     -0.004098
      1.60117      4.85986     18.95250         0.033567      0.040953      0.005462
      0.03225     -0.00021      1.60467        -0.010375      0.005856      0.018340
      9.54544      0.00273      8.26727        -0.006784      0.003132     -0.000246
     -4.75173      8.25948     15.79721        -0.022616      0.007928     -0.065697
      9.52921      0.01276      4.93755         0.022819     -0.007845      0.068412
     -4.76760      8.26975     12.46707         0.006428     -0.003124      0.000289
     -0.03150      0.00041     19.12982         0.018960     -0.005578     -0.038323
      1.19859      2.12669      1.75968         0.032954      0.015141      0.025063
      1.18274      2.04389      8.64464         0.001286      0.001024     -0.000471
      1.20222      2.06786     15.53670        -0.007536      0.008574      0.000408
      3.57525      6.20438      5.19788         0.006651     -0.008006     -0.000950
      3.59499      6.22862     12.08999        -0.001171     -0.000956     -0.000217
      3.57870      6.14557     18.97477        -0.033188     -0.015405     -0.023632
      2.38463      8.26843      1.74202        -0.011205      0.015517      0.044407
      7.18562      0.00670      8.65592        -0.000464      0.001952     -0.000263
      2.39681      8.26028     15.55863        -0.008682      0.016973     -0.035980
      2.38067      0.01217      5.17599         0.008625     -0.017189      0.035531
     -2.40779      8.26574     12.07866         0.000503     -0.002436     -0.000502
      2.39248      0.00403     18.99259         0.011077     -0.015930     -0.043360
     -3.56624      6.16196      1.75787         0.013958      0.040333     -0.020708
      5.95175      6.23262      8.64137         0.001368      0.000246     -0.000363
     -3.56717      6.18501     15.53020         0.001940     -0.002730      0.012773
      8.34465      2.08733      5.20432        -0.001260      0.002720     -0.013298
     -1.17397      2.03985     12.09326        -0.001110     -0.000173      0.000250
     -1.20871      2.11095     18.97657        -0.014241     -0.040780      0.021490
      0.02815      5.52179      6.92772         0.002506      0.000172     -0.005262
      0.02378      5.52073     13.81212        -0.001889     -0.005379     -0.004110
      0.03155      5.50837      0.00948         0.003841      0.017259     -0.012511
      4.75394      2.75165      6.92258         0.001423      0.005373      0.003905
      4.74956      2.75079     13.80679        -0.002458     -0.000119      0.004285
      4.74581      2.76393     20.72510        -0.003518     -0.017155      0.013305
      4.82517      2.75782      3.47370        -0.034199     -0.033623     -0.003324
      4.79931      2.76586     10.40365         0.003171      0.001589     -0.002227
      4.80025      2.75466     17.27431        -0.005053     -0.008494     -0.006379
     -0.02304      5.51768      3.46015         0.005287      0.008439      0.006608
     -0.02147      5.50665     10.33095        -0.003259     -0.001299      0.002508
     -0.04763      5.51482     17.26097         0.034105      0.033378      0.002613
      3.66042      0.24543      1.71555        -0.027429      0.003873      0.030595
      3.66744      0.24425      8.63403        -0.009694     -0.003297     -0.003440
      3.69042      0.25618     15.53887         0.017188     -0.011469     -0.031246
      1.08701      8.01633      5.19568        -0.014198      0.008699      0.030999
      1.11044      8.02827     12.10061         0.009045      0.002286      0.001809
      1.11669      8.02688     19.01891         0.030344     -0.006367     -0.024212
      7.50233      3.04681      1.71952        -0.008176     -0.000732      0.058500
      7.49637      3.05995      8.63545        -0.000236      0.009961      0.006276
      7.50730      3.05213     15.54425         0.001266      0.005557     -0.005549
     -2.72982      5.22022      5.19035         0.001352     -0.002315      0.004524
     -2.71844      5.21248     12.09915        -0.000346     -0.008571     -0.007187
     -2.72516      5.22570     19.01497         0.011778     -0.000121     -0.056091
      3.15897      4.97481      1.73680         0.041777     -0.024963      0.091056
      3.15320      4.96373      8.65071         0.008968     -0.001844     -0.004991
      3.15511      4.96704     15.55742        -0.018456     -0.038258     -0.051832
      1.62242      3.30525      5.17715         0.016499      0.037612      0.048896
      1.62456      3.30878     12.08390        -0.008382      0.001917      0.004010
      1.61836      3.29754     18.99773        -0.041677      0.028975     -0.087292
      9.52990      0.02405      3.95927         0.036605     -0.015519     -0.061759
     -4.76091      8.26543     13.44511        -0.005446      0.001922      0.000237
      9.15809     -0.00167     20.03721        -0.023308     -0.039689      0.002565
      0.39356      0.00196      0.69628         0.015449      0.039159      0.017243
      9.53878      0.00700      7.28922         0.005351     -0.001890     -0.000138
     -4.75250      8.24810     16.77554        -0.036793      0.015755      0.059410
 -----------------------------------------------------------------------------------
    total drift:                               -0.000330      0.000243      0.002299


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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -934.56279863 eV

  energy  without entropy=     -934.56279863  energy(sigma->0) =     -934.56279863
 
 d Force = 0.6758243E-02[ 0.226E-03, 0.133E-01]  d Energy = 0.6830369E-02-0.721E-04
 d Force = 0.1058248E+01[ 0.103E+01, 0.109E+01]  d Ewald  = 0.1058294E+01-0.460E-04


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


    POTLOK:  cpu time    0.04: real time    0.04


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


 stress matrix after NEB project (eV)
    -46.70829      0.61294      2.06873
      0.61294    -43.70361     -0.59497
      2.06873     -0.59497    -45.57558
  FORCES: max atom, RMS     0.187298    0.062929
  FORCE total and by dimension    0.722997    0.148526
  Stress total and by dimension   78.605480   46.708292


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


    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   :      61332.90 KBytes
  max/ min on nodes  :       5751.47       4784.26

    ORTHCH:  cpu time    0.24: real time    0.25
     LOOP+:  cpu time   16.15: real time   16.22


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


    POTLOK:  cpu time    0.03: real time    0.03
    SETDIJ:  cpu time    0.01: real time    0.01
     EDDAV:  cpu time    1.78: real time    1.79
       DOS:  cpu time    0.00: real time    0.00
    CHARGE:  cpu time    0.04: real time    0.04
    MIXING:  cpu time    0.00: real time    0.00
    --------------------------------------------
      LOOP:  cpu time    1.86: real time    1.87

 eigenvalue-minimisations  :  4248
 total energy-change (2. order) :-0.2545156E-02  (-0.1857675E+00)
 number of electron     863.9999990 magnetization 
 augmentation part      122.8593129 magnetization 

 Broyden mixing:
  rms(total) = 0.44305E-01    rms(broyden)= 0.44203E-01
  rms(prec ) = 0.44760E-01
  weight for this iteration     100.00

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      3158.96111844
  Ewald energy   TEWEN  =    -49543.34151338
  -Hartree energ DENC   =    -17288.97468379
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      3631.60052611
  PAW double counting   =    101753.93921406  -101750.17959259
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -8039.25669599
  atomic energy  EATOM  =     67142.68628395
  ---------------------------------------------------
  free energy    TOTEN  =      -934.56534320 eV

  energy without entropy =     -934.56534320  energy(sigma->0) =     -934.56534320


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




----------------------------------------- Iteration   12(   2)  ---------------------------------------


    POTLOK:  cpu time    0.03: real time    0.03
    SETDIJ:  cpu time    0.01: real time    0.01
    EDDIAG:  cpu time    0.34: real time    0.34
  RMM-DIIS:  cpu time    0.73: real time    0.73
    ORTHCH:  cpu time    0.12: real time    0.12
       DOS:  cpu time    0.00: real time    0.00
    CHARGE:  cpu time    0.04: real time    0.04
    MIXING:  cpu time    0.00: real time    0.00
    --------------------------------------------
      LOOP:  cpu time    1.27: real time    1.28

 eigenvalue-minimisations  :  4176
 total energy-change (2. order) :-0.4586942E-02  (-0.5375718E-02)
 number of electron     863.9999990 magnetization 
 augmentation part      122.8594150 magnetization 

 Broyden mixing:
  rms(total) = 0.13750E-01    rms(broyden)= 0.13708E-01
  rms(prec ) = 0.14390E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.0797
  1.0797

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      3158.96111844
  Ewald energy   TEWEN  =    -49543.34151338
  -Hartree energ DENC   =    -17288.81654495
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      3631.58813819
  PAW double counting   =    101750.81655039  -101747.05889412
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -8039.40506867
  atomic energy  EATOM  =     67142.68628395
  ---------------------------------------------------
  free energy    TOTEN  =      -934.56993015 eV

  energy without entropy =     -934.56993015  energy(sigma->0) =     -934.56993015


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




----------------------------------------- Iteration   12(   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    1.46: real time    1.46

 eigenvalue-minimisations  :  5087
 total energy-change (2. order) : 0.4756167E-03  (-0.1754945E-03)
 number of electron     863.9999990 magnetization 
 augmentation part      122.8592120 magnetization 

 Broyden mixing:
  rms(total) = 0.76414E-02    rms(broyden)= 0.76342E-02
  rms(prec ) = 0.80348E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.6155
  1.0284  2.2026

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      3158.96111844
  Ewald energy   TEWEN  =    -49543.34151338
  -Hartree energ DENC   =    -17288.84319747
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      3631.58906037
  PAW double counting   =    101748.74598641  -101744.98745366
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -8039.37973918
  atomic energy  EATOM  =     67142.68628395
  ---------------------------------------------------
  free energy    TOTEN  =      -934.56945453 eV

  energy without entropy =     -934.56945453  energy(sigma->0) =     -934.56945453


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




----------------------------------------- Iteration   12(   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    0.83: real time    0.83
    ORTHCH:  cpu time    0.12: real time    0.12
       DOS:  cpu time    0.00: real time    0.00
    CHARGE:  cpu time    0.04: real time    0.04
    MIXING:  cpu time    0.00: real time    0.00
    --------------------------------------------
      LOOP:  cpu time    1.36: real time    1.37

 eigenvalue-minimisations  :  4587
 total energy-change (2. order) : 0.8268851E-04  (-0.8483728E-04)
 number of electron     863.9999990 magnetization 
 augmentation part      122.8587669 magnetization 

 Broyden mixing:
  rms(total) = 0.22392E-02    rms(broyden)= 0.22355E-02
  rms(prec ) = 0.23615E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.4070
  2.2429  0.9890  0.9890

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      3158.96111844
  Ewald energy   TEWEN  =    -49543.34151338
  -Hartree energ DENC   =    -17288.88349555
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      3631.59082601
  PAW double counting   =    101745.91988502  -101742.15940248
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -8039.34307383
  atomic energy  EATOM  =     67142.68628395
  ---------------------------------------------------
  free energy    TOTEN  =      -934.56937184 eV

  energy without entropy =     -934.56937184  energy(sigma->0) =     -934.56937184


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




----------------------------------------- Iteration   12(   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    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  :  6898
 total energy-change (2. order) : 0.1093419E-04  (-0.8979938E-05)
 number of electron     863.9999990 magnetization 
 augmentation part      122.8587983 magnetization 

 Broyden mixing:
  rms(total) = 0.12009E-02    rms(broyden)= 0.12005E-02
  rms(prec ) = 0.12670E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.4462
  2.3488  0.8602  1.2880  1.2880

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      3158.96111844
  Ewald energy   TEWEN  =    -49543.34151338
  -Hartree energ DENC   =    -17288.86818416
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      3631.58955448
  PAW double counting   =    101745.57154776  -101741.80993999
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -8039.35822800
  atomic energy  EATOM  =     67142.68628395
  ---------------------------------------------------
  free energy    TOTEN  =      -934.56936091 eV

  energy without entropy =     -934.56936091  energy(sigma->0) =     -934.56936091


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




----------------------------------------- Iteration   12(   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    1.17: real time    1.17
    ORTHCH:  cpu time    0.12: real time    0.12
       DOS:  cpu time    0.00: real time    0.00
    CHARGE:  cpu time    0.05: real time    0.04
    MIXING:  cpu time    0.00: real time    0.00
    --------------------------------------------
      LOOP:  cpu time    1.71: real time    1.72

 eigenvalue-minimisations  :  6491
 total energy-change (2. order) :-0.1041248E-05  (-0.3771828E-05)
 number of electron     863.9999990 magnetization 
 augmentation part      122.8588381 magnetization 

 Broyden mixing:
  rms(total) = 0.47591E-03    rms(broyden)= 0.47549E-03
  rms(prec ) = 0.51254E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.4289
  2.4054  1.0281  1.2700  1.2205  1.2205

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      3158.96111844
  Ewald energy   TEWEN  =    -49543.34151338
  -Hartree energ DENC   =    -17288.86546342
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      3631.58915423
  PAW double counting   =    101745.18283395  -101741.41991627
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -8039.36185945
  atomic energy  EATOM  =     67142.68628395
  ---------------------------------------------------
  free energy    TOTEN  =      -934.56936195 eV

  energy without entropy =     -934.56936195  energy(sigma->0) =     -934.56936195


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




----------------------------------------- Iteration   12(   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    0.96: real time    0.96
    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    1.50: real time    1.51

 eigenvalue-minimisations  :  5087
 total energy-change (2. order) :-0.8990173E-06  (-0.1503333E-05)
 number of electron     863.9999990 magnetization 
 augmentation part      122.8587987 magnetization 

 Broyden mixing:
  rms(total) = 0.21834E-03    rms(broyden)= 0.21822E-03
  rms(prec ) = 0.23603E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.4415
  2.5359  2.0175  1.0874  1.0874  0.9604  0.9604

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      3158.96111844
  Ewald energy   TEWEN  =    -49543.34151338
  -Hartree energ DENC   =    -17288.87174028
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      3631.58951351
  PAW double counting   =    101745.13626526  -101741.37304874
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -8039.35624161
  atomic energy  EATOM  =     67142.68628395
  ---------------------------------------------------
  free energy    TOTEN  =      -934.56936285 eV

  energy without entropy =     -934.56936285  energy(sigma->0) =     -934.56936285


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




----------------------------------------- Iteration   12(   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    0.57: real time    0.58
    ORTHCH:  cpu time    0.12: real time    0.12
       DOS:  cpu time    0.00: real time    0.00
    --------------------------------------------
      LOOP:  cpu time    1.07: real time    1.08

 eigenvalue-minimisations  :  2760
 total energy-change (2. order) :-0.4589674E-07  (-0.1279963E-06)
 number of electron     863.9999990 magnetization 
 augmentation part      122.8587987 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      3158.96111844
  Ewald energy   TEWEN  =    -49543.34151338
  -Hartree energ DENC   =    -17288.87392112
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      3631.58959295
  PAW double counting   =    101745.08578566  -101741.32212529
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -8039.35458409
  atomic energy  EATOM  =     67142.68628395
  ---------------------------------------------------
  free energy    TOTEN  =      -934.56936289 eV

  energy without entropy =     -934.56936289  energy(sigma->0) =     -934.56936289


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




 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 -71.5243       2 -71.4595       3 -71.5013       4 -71.5010       5 -71.4595
       6 -71.5250       7 -71.4952       8 -71.4732       9 -71.4848      10 -71.4846
      11 -71.4730      12 -71.4949      13 -71.4864      14 -71.4562      15 -71.4935
      16 -71.4931      17 -71.4560      18 -71.4870      19 -71.4733      20 -71.4803
      21 -71.4705      22 -71.4704      23 -71.4802      24 -71.4738      25 -71.4820
      26 -71.4942      27 -71.5471      28 -71.5472      29 -71.4942      30 -71.4822
      31 -71.4991      32 -71.4921      33 -71.5242      34 -71.5238      35 -71.4922
      36 -71.4996      37 -71.7386      38 -71.7344      39 -71.7065      40 -71.7070
      41 -71.7343      42 -71.7384      43 -71.7403      44 -71.7348      45 -71.7043
      46 -71.7041      47 -71.7346      48 -71.7403      49 -71.7062      50 -71.7291
      51 -71.7035      52 -71.7037      53 -71.7290      54 -71.7062      55 -71.6846
      56 -71.6936      57 -71.6876      58 -71.6876      59 -71.6933      60 -71.6846
      61 -71.7520      62 -71.6969      63 -71.6934      64 -71.6931      65 -71.6971
      66 -71.7524      67 -71.7224      68 -71.6915      69 -71.6986      70 -71.6984
      71 -71.6915      72 -71.7227      73 -71.3474      74 -71.0901      75 -71.1554
      76 -71.1555      77 -71.0903      78 -71.3481      79 -44.6574      80 -44.5859
      81 -44.6227      82 -44.6226      83 -44.5859      84 -44.6578      85 -44.7154
      86 -44.5989      87 -44.6184      88 -44.6185      89 -44.5986      90 -44.7157
      91 -44.6126      92 -44.5961      93 -44.6146      94 -44.6146      95 -44.5960
      96 -44.6128      97 -44.7922      98 -44.9501      99 -44.8706     100 -44.9502
     101 -44.7924     102 -44.8708     103 -44.8305     104 -44.8653     105 -44.8990
     106 -44.8989     107 -44.8658     108 -44.8307     109 -86.5563     110 -86.5395
     111 -86.5409     112 -86.5407     113 -86.5392     114 -86.5567     115 -86.5707
     116 -86.5449     117 -86.5327     118 -86.5329     119 -86.5447     120 -86.5706
     121 -86.5630     122 -86.5409     123 -86.5444     124 -86.5439     125 -86.5406
     126 -86.5633     127 -35.8155     128 -35.7695     129 -36.2914     130 -36.2896
     131 -35.7690     132 -35.8153
 
 
 
 E-fermi :   2.0697     XC(G=0): -10.0061     alpha+bet :-11.5698


 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -36.0571      2.00000
      2     -36.0571      2.00000
      3     -36.0134      2.00000
      4     -36.0134      2.00000
      5     -35.9871      2.00000
      6     -35.9867      2.00000
      7     -35.9859      2.00000
      8     -35.9857      2.00000
      9     -35.9488      2.00000
     10     -35.9487      2.00000
     11     -35.9147      2.00000
     12     -35.9145      2.00000
     13     -35.8346      2.00000
     14     -35.8343      2.00000
     15     -35.7846      2.00000
     16     -35.7842      2.00000
     17     -35.7465      2.00000
     18     -35.7464      2.00000
     19     -35.7435      2.00000
     20     -35.7433      2.00000
     21     -35.7412      2.00000
     22     -35.7411      2.00000
     23     -35.7391      2.00000
     24     -35.7391      2.00000
     25     -35.7232      2.00000
     26     -35.7220      2.00000
     27     -35.7186      2.00000
     28     -35.7179      2.00000
     29     -35.7098      2.00000
     30     -35.7093      2.00000
     31     -18.3183      2.00000
     32     -18.3014      2.00000
     33     -18.2941      2.00000
     34     -18.2857      2.00000
     35     -18.2640      2.00000
     36     -18.2582      2.00000
     37     -18.2572      2.00000
     38     -18.2475      2.00000
     39     -18.2449      2.00000
     40     -18.2217      2.00000
     41     -18.2113      2.00000
     42     -18.1708      2.00000
     43     -18.1669      2.00000
     44     -18.1604      2.00000
     45     -18.1448      2.00000
     46     -18.1420      2.00000
     47     -18.0766      2.00000
     48     -18.0557      2.00000
     49     -17.5619      2.00000
     50     -17.4483      2.00000
     51     -17.4426      2.00000
     52     -17.3011      2.00000
     53     -17.2919      2.00000
     54     -17.2737      2.00000
     55     -17.2414      2.00000
     56     -17.2393      2.00000
     57     -17.2316      2.00000
     58     -17.2302      2.00000
     59     -17.2291      2.00000
     60     -17.2269      2.00000
     61     -17.2150      2.00000
     62     -17.1878      2.00000
     63     -17.1826      2.00000
     64     -17.1760      2.00000
     65     -17.1745      2.00000
     66     -17.1709      2.00000
     67     -17.1619      2.00000
     68     -17.1480      2.00000
     69     -17.1300      2.00000
     70     -17.1131      2.00000
     71     -17.1059      2.00000
     72     -17.0995      2.00000
     73     -17.0880      2.00000
     74     -17.0861      2.00000
     75     -17.0796      2.00000
     76     -17.0795      2.00000
     77     -17.0774      2.00000
     78     -17.0706      2.00000
     79     -17.0701      2.00000
     80     -17.0516      2.00000
     81     -17.0501      2.00000
     82     -17.0436      2.00000
     83     -17.0414      2.00000
     84     -17.0362      2.00000
     85     -17.0362      2.00000
     86     -17.0294      2.00000
     87     -17.0259      2.00000
     88     -17.0054      2.00000
     89     -16.9912      2.00000
     90     -16.9662      2.00000
     91     -16.9583      2.00000
     92     -16.9496      2.00000
     93     -16.9350      2.00000
     94     -16.9306      2.00000
     95     -16.9220      2.00000
     96     -16.9209      2.00000
     97     -16.9113      2.00000
     98     -16.8957      2.00000
     99     -16.8913      2.00000
    100     -16.8889      2.00000
    101     -16.8866      2.00000
    102     -16.8827      2.00000
    103     -16.8816      2.00000
    104     -16.8756      2.00000
    105     -16.8738      2.00000
    106     -16.8704      2.00000
    107     -16.8617      2.00000
    108     -16.8614      2.00000
    109     -16.8538      2.00000
    110     -16.8517      2.00000
    111     -16.8497      2.00000
    112     -16.8453      2.00000
    113     -16.8431      2.00000
    114     -16.8415      2.00000
    115     -16.8341      2.00000
    116     -16.8058      2.00000
    117     -16.8034      2.00000
    118     -16.7903      2.00000
    119     -16.7831      2.00000
    120     -16.7757      2.00000
    121     -16.7720      2.00000
    122     -16.7369      2.00000
    123     -16.7302      2.00000
    124     -16.7019      2.00000
    125     -16.6946      2.00000
    126     -16.6920      2.00000
    127     -16.6848      2.00000
    128     -16.6829      2.00000
    129     -16.6818      2.00000
    130     -16.6750      2.00000
    131     -16.6442      2.00000
    132     -16.6428      2.00000
    133     -16.6384      2.00000
    134     -16.6293      2.00000
    135     -16.6146      2.00000
    136     -16.6109      2.00000
    137     -16.5974      2.00000
    138     -16.5926      2.00000
    139     -15.5855      2.00000
    140     -15.4474      2.00000
    141     -15.4417      2.00000
    142     -15.4323      2.00000
    143     -15.4215      2.00000
    144     -15.3914      2.00000
    145     -15.3819      2.00000
    146     -15.3749      2.00000
    147     -15.3701      2.00000
    148     -15.3559      2.00000
    149     -15.3490      2.00000
    150     -15.3471      2.00000
    151     -15.3239      2.00000
    152     -15.3157      2.00000
    153     -15.3116      2.00000
    154     -15.3085      2.00000
    155     -15.2684      2.00000
    156     -15.2426      2.00000
    157     -15.2408      2.00000
    158     -15.2321      2.00000
    159     -15.2290      2.00000
    160     -15.2225      2.00000
    161     -15.2189      2.00000
    162     -15.2028      2.00000
    163     -15.2015      2.00000
    164     -15.1880      2.00000
    165     -15.1870      2.00000
    166     -15.1856      2.00000
    167     -15.1831      2.00000
    168     -15.1763      2.00000
    169     -15.1708      2.00000
    170     -15.1680      2.00000
    171     -15.1669      2.00000
    172     -15.1574      2.00000
    173     -15.1441      2.00000
    174     -15.1356      2.00000
    175     -15.1101      2.00000
    176     -15.1041      2.00000
    177     -15.0899      2.00000
    178     -15.0856      2.00000
    179     -15.0834      2.00000
    180     -15.0804      2.00000
    181     -15.0758      2.00000
    182     -15.0584      2.00000
    183     -15.0503      2.00000
    184     -15.0393      2.00000
    185     -15.0358      2.00000
    186     -15.0354      2.00000
    187     -15.0317      2.00000
    188     -15.0229      2.00000
    189     -15.0077      2.00000
    190     -14.9769      2.00000
    191     -14.9516      2.00000
    192     -14.9451      2.00000
    193     -14.9305      2.00000
    194     -14.8158      2.00000
    195     -14.7483      2.00000
    196     -14.7271      2.00000
    197     -14.6572      2.00000
    198     -14.6438      2.00000
    199      -5.3256      2.00000
    200      -5.1817      2.00000
    201      -5.1748      2.00000
    202      -4.9979      2.00000
    203      -4.9932      2.00000
    204      -4.9336      2.00000
    205      -4.9240      2.00000
    206      -4.9101      2.00000
    207      -4.9039      2.00000
    208      -4.9006      2.00000
    209      -4.8972      2.00000
    210      -4.8486      2.00000
    211      -4.8443      2.00000
    212      -4.8268      2.00000
    213      -4.8207      2.00000
    214      -4.8177      2.00000
    215      -4.8161      2.00000
    216      -4.8147      2.00000
    217      -3.3667      2.00000
    218      -3.1312      2.00000
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    443       8.5078      0.00000
    444       8.5533      0.00000
    445       8.5544      0.00000
    446       8.5999      0.00000
    447       8.6304      0.00000
    448       8.6354      0.00000
    449       8.6778      0.00000
    450       8.7555      0.00000
    451       8.7720      0.00000
    452       8.7771      0.00000
    453       8.8249      0.00000
    454       8.8387      0.00000
    455       8.8736      0.00000
    456       8.8760      0.00000
    457       8.8966      0.00000
    458       8.9095      0.00000
    459       8.9097      0.00000
    460       8.9341      0.00000
    461       8.9425      0.00000
    462       8.9653      0.00000
    463       8.9760      0.00000
    464       9.0031      0.00000
    465       9.0267      0.00000
    466       9.0727      0.00000
    467       9.0846      0.00000
    468       9.0917      0.00000
    469       9.1300      0.00000
    470       9.1425      0.00000
    471       9.1485      0.00000
    472       9.1648      0.00000
    473       9.1724      0.00000
    474       9.1843      0.00000
    475       9.2259      0.00000
    476       9.2324      0.00000
    477       9.2389      0.00000
    478       9.2504      0.00000
    479       9.2506      0.00000
    480       9.2744      0.00000
    481       9.3042      0.00000
    482       9.3264      0.00000
    483       9.3294      0.00000
    484       9.3458      0.00000
    485       9.3617      0.00000
    486       9.3618      0.00000
    487       9.3748      0.00000
    488       9.3748      0.00000
    489       9.3805      0.00000
    490       9.4091      0.00000
    491       9.4105      0.00000
    492       9.4139      0.00000
    493       9.4251      0.00000
    494       9.4385      0.00000
    495       9.4409      0.00000
    496       9.4579      0.00000
    497       9.4629      0.00000
    498       9.4661      0.00000
    499       9.4681      0.00000
    500       9.4885      0.00000
    501       9.4887      0.00000
    502       9.5058      0.00000
    503       9.5153      0.00000
    504       9.5437      0.00000
    505       9.5780      0.00000
    506       9.5797      0.00000
    507       9.5945      0.00000
    508       9.6006      0.00000
    509       9.6464      0.00000
    510       9.6476      0.00000
    511       9.6699      0.00000
    512       9.6791      0.00000
    513       9.7047      0.00000
    514       9.7052      0.00000
    515       9.7504      0.00000
    516       9.7616      0.00000
    517       9.7620      0.00000
    518       9.7912      0.00000
    519       9.8079      0.00000
    520       9.8437      0.00000
    521       9.8527      0.00000
    522       9.8872      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
 12.379 -15.078   0.026  -0.066  -0.040  -0.032   0.083   0.050
-15.078  18.386  -0.033   0.084   0.050   0.041  -0.106  -0.063
  0.026  -0.033  -8.574   0.029   0.019  10.318  -0.039  -0.026
 -0.066   0.084   0.029  -8.651  -0.050  -0.039  10.421   0.067
 -0.040   0.050   0.019  -0.050  -8.596  -0.026   0.067  10.348
 -0.032   0.041  10.318  -0.039  -0.026 -12.268   0.053   0.034
  0.083  -0.106  -0.039  10.421   0.067   0.053 -12.406  -0.091
  0.050  -0.063  -0.026   0.067  10.348   0.034  -0.091 -12.308
 total augmentation occupancy for first ion, spin component:           1
  2.913   0.519  -0.096   0.249   0.152  -0.041   0.110   0.067
  0.519   0.137  -0.091   0.235   0.141  -0.022   0.061   0.037
 -0.096  -0.091   2.209  -0.043  -0.039   0.265  -0.041  -0.029
  0.249   0.235  -0.043   2.380   0.105  -0.041   0.381   0.075
  0.152   0.141  -0.039   0.105   2.247  -0.029   0.076   0.296
 -0.041  -0.022   0.265  -0.041  -0.029   0.036  -0.012  -0.008
  0.110   0.061  -0.041   0.381   0.076  -0.012   0.071   0.023
  0.067   0.037  -0.029   0.075   0.296  -0.008   0.023   0.046


------------------------ 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    0.44: real time    0.44
    STRESS:  cpu time    1.33: real time    1.33
    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  3158.96112  3158.96112  3158.96112
  Ewald  -16848.93040-16848.58586-15846.29348    -3.43836    -2.25956   -85.04184
  Hartree  5611.36843  5615.74717  6061.75961    -0.57007    -5.75055   -21.53323
  E(xc)   -4053.21218 -4053.24972 -4048.50465    -0.00543    -0.01558    -0.25156
  Local   -2024.44688 -2035.33844 -3396.02056     3.99113     7.51772    89.28173
  n-local -2179.83738 -2181.41838 -2195.70929    -0.03885     0.53173    -0.93813
  augment  1163.86114  1164.52649  1164.01005    -0.01696     0.01895     1.19285
  Kinetic 15125.49051 15135.63378 15055.94471     0.61913    -0.66756    19.44916
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total     -46.74563   -43.72384   -45.85250     0.54059    -0.62485     2.15896
  in kB     -45.71129   -42.75636   -44.83792     0.52863    -0.61102     2.11119
  external pressure =      -44.44 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
 -----------------------------------------------------------------------------------------------
   0.839E+02 -.107E+01 0.986E+02   -.100E+03 0.116E+02 -.126E+03   0.161E+02 -.106E+02 0.270E+02   -.423E-03 0.340E-04 0.112E-03
   0.839E+02 -.132E+01 0.929E+02   -.991E+02 0.125E+02 -.121E+03   0.152E+02 -.112E+02 0.278E+02   0.506E-04 -.698E-04 -.183E-05
   0.935E+02 0.648E+01 0.111E+03   -.110E+03 0.309E+01 -.138E+03   0.169E+02 -.956E+01 0.272E+02   -.170E-03 -.435E-05 -.386E-03
   -.935E+02 -.648E+01 -.111E+03   0.110E+03 -.310E+01 0.138E+03   -.169E+02 0.957E+01 -.271E+02   0.172E-03 0.157E-05 0.308E-03
   -.839E+02 0.133E+01 -.929E+02   0.991E+02 -.125E+02 0.121E+03   -.152E+02 0.112E+02 -.278E+02   -.540E-04 0.689E-04 -.619E-04
   -.839E+02 0.104E+01 -.986E+02   0.100E+03 -.116E+02 0.126E+03   -.161E+02 0.106E+02 -.270E+02   0.432E-03 -.235E-04 0.232E-04
   -.449E+02 0.780E+02 0.101E+03   0.453E+02 -.982E+02 -.128E+03   -.419E+00 0.202E+02 0.272E+02   0.194E-03 0.928E-04 0.466E-03
   -.400E+02 0.754E+02 0.912E+02   0.382E+02 -.947E+02 -.119E+03   0.175E+01 0.193E+02 0.274E+02   -.604E-04 -.130E-03 -.588E-04
   -.517E+02 0.797E+02 0.111E+03   0.534E+02 -.100E+03 -.138E+03   -.166E+01 0.207E+02 0.265E+02   0.129E-04 -.108E-04 -.220E-03
   0.517E+02 -.797E+02 -.111E+03   -.534E+02 0.100E+03 0.138E+03   0.165E+01 -.207E+02 -.265E+02   -.138E-04 0.148E-04 0.149E-03
   0.400E+02 -.754E+02 -.912E+02   -.383E+02 0.947E+02 0.119E+03   -.174E+01 -.193E+02 -.274E+02   0.647E-04 0.119E-03 -.681E-05
   0.449E+02 -.780E+02 -.101E+03   -.454E+02 0.982E+02 0.128E+03   0.427E+00 -.202E+02 -.272E+02   -.202E-03 -.100E-03 -.341E-03
   -.405E+02 -.771E+02 0.100E+03   0.575E+02 0.862E+02 -.128E+03   -.170E+02 -.911E+01 0.276E+02   0.655E-04 0.130E-03 0.304E-03
   -.429E+02 -.714E+02 0.930E+02   0.600E+02 0.794E+02 -.121E+03   -.172E+02 -.790E+01 0.279E+02   0.905E-05 0.755E-04 -.289E-04
   -.411E+02 -.824E+02 0.112E+03   0.577E+02 0.928E+02 -.139E+03   -.167E+02 -.105E+02 0.271E+02   0.738E-05 0.979E-04 -.258E-03
   0.411E+02 0.824E+02 -.112E+03   -.577E+02 -.928E+02 0.139E+03   0.167E+02 0.105E+02 -.271E+02   -.865E-05 -.922E-04 0.177E-03
   0.429E+02 0.715E+02 -.930E+02   -.600E+02 -.794E+02 0.121E+03   0.172E+02 0.791E+01 -.279E+02   -.166E-04 -.662E-04 -.323E-04
   0.405E+02 0.771E+02 -.100E+03   -.575E+02 -.862E+02 0.128E+03   0.170E+02 0.911E+01 -.276E+02   -.687E-04 -.135E-03 -.169E-03
   -.875E+02 -.309E+01 0.968E+02   0.104E+03 -.715E+01 -.124E+03   -.167E+02 0.103E+02 0.272E+02   0.172E-03 0.516E-04 0.105E-02
   -.105E+03 -.721E+01 0.106E+03   0.124E+03 -.134E+01 -.132E+03   -.186E+02 0.855E+01 0.264E+02   -.629E-04 0.130E-04 0.378E-04
   -.891E+02 -.287E+01 0.105E+03   0.107E+03 -.607E+01 -.131E+03   -.180E+02 0.892E+01 0.268E+02   0.282E-03 0.358E-04 -.152E-02
   0.892E+02 0.284E+01 -.105E+03   -.107E+03 0.609E+01 0.131E+03   0.180E+02 -.891E+01 -.268E+02   -.287E-03 -.351E-04 0.154E-02
   0.105E+03 0.722E+01 -.106E+03   -.124E+03 0.132E+01 0.132E+03   0.186E+02 -.855E+01 -.264E+02   0.630E-04 -.986E-05 -.411E-04
   0.875E+02 0.310E+01 -.968E+02   -.104E+03 0.713E+01 0.124E+03   0.166E+02 -.103E+02 -.272E+02   -.158E-03 -.487E-04 -.107E-02
   0.420E+02 -.747E+02 0.916E+02   -.405E+02 0.937E+02 -.119E+03   -.154E+01 -.189E+02 0.273E+02   0.477E-04 0.839E-04 0.127E-02
   0.591E+02 -.845E+02 0.106E+03   -.601E+02 0.104E+03 -.133E+03   0.103E+01 -.199E+02 0.269E+02   0.635E-04 0.827E-04 0.948E-04
   0.480E+02 -.780E+02 0.108E+03   -.470E+02 0.968E+02 -.136E+03   -.105E+01 -.188E+02 0.276E+02   -.203E-03 0.828E-05 -.837E-03
   -.481E+02 0.780E+02 -.108E+03   0.471E+02 -.968E+02 0.136E+03   0.106E+01 0.188E+02 -.276E+02   0.209E-03 -.221E-04 0.865E-03
   -.591E+02 0.845E+02 -.106E+03   0.601E+02 -.104E+03 0.133E+03   -.103E+01 0.199E+02 -.269E+02   -.692E-04 -.903E-04 -.960E-04
   -.420E+02 0.747E+02 -.916E+02   0.405E+02 -.937E+02 0.119E+03   0.154E+01 0.189E+02 -.273E+02   -.534E-04 -.786E-04 -.129E-02
   0.452E+02 0.766E+02 0.901E+02   -.630E+02 -.854E+02 -.117E+03   0.179E+02 0.879E+01 0.267E+02   -.948E-04 -.886E-04 0.107E-02
   0.463E+02 0.953E+02 0.105E+03   -.634E+02 -.107E+03 -.131E+03   0.171E+02 0.113E+02 0.264E+02   0.747E-04 -.144E-04 0.101E-03
   0.408E+02 0.824E+02 0.108E+03   -.578E+02 -.932E+02 -.135E+03   0.170E+02 0.108E+02 0.268E+02   0.538E-05 -.187E-03 -.118E-02
   -.408E+02 -.824E+02 -.108E+03   0.578E+02 0.932E+02 0.135E+03   -.170E+02 -.108E+02 -.268E+02   -.810E-05 0.198E-03 0.120E-02
   -.463E+02 -.953E+02 -.105E+03   0.634E+02 0.107E+03 0.131E+03   -.171E+02 -.113E+02 -.264E+02   -.743E-04 0.162E-04 -.105E-03
   -.452E+02 -.766E+02 -.901E+02   0.630E+02 0.854E+02 0.117E+03   -.179E+02 -.879E+01 -.267E+02   0.857E-04 0.860E-04 -.108E-02
   -.623E+02 -.291E+02 -.269E+01   0.883E+02 0.486E+02 0.286E+01   -.260E+02 -.193E+02 -.170E+00   -.198E-03 -.283E-03 0.903E-03
   -.642E+02 -.218E+02 -.444E+01   0.901E+02 0.406E+02 0.380E+01   -.259E+02 -.188E+02 0.643E+00   -.961E-05 0.222E-04 -.115E-03
   -.655E+02 -.260E+02 0.112E+02   0.913E+02 0.455E+02 -.112E+02   -.257E+02 -.195E+02 -.990E-01   -.172E-03 -.114E-03 -.887E-03
   0.655E+02 0.259E+02 -.113E+02   -.912E+02 -.454E+02 0.112E+02   0.257E+02 0.195E+02 0.945E-01   0.168E-03 0.112E-03 0.824E-03
   0.642E+02 0.218E+02 0.446E+01   -.901E+02 -.406E+02 -.383E+01   0.259E+02 0.188E+02 -.640E+00   0.161E-04 -.170E-04 0.805E-04
   0.623E+02 0.292E+02 0.266E+01   -.883E+02 -.486E+02 -.284E+01   0.260E+02 0.193E+02 0.170E+00   0.195E-03 0.277E-03 -.808E-03
   0.540E+02 -.433E+02 -.617E+01   -.839E+02 0.555E+02 0.657E+01   0.299E+02 -.122E+02 -.404E+00   0.379E-04 0.270E-04 0.947E-03
   0.504E+02 -.452E+02 -.980E+01   -.796E+02 0.580E+02 0.979E+01   0.292E+02 -.128E+02 0.267E-02   0.181E-04 0.996E-04 -.123E-03
   0.561E+02 -.410E+02 0.418E+01   -.860E+02 0.536E+02 -.347E+01   0.299E+02 -.126E+02 -.717E+00   0.488E-04 0.141E-04 -.869E-03
   -.561E+02 0.410E+02 -.419E+01   0.860E+02 -.536E+02 0.348E+01   -.299E+02 0.126E+02 0.718E+00   -.582E-04 -.618E-05 0.811E-03
   -.504E+02 0.452E+02 0.984E+01   0.796E+02 -.581E+02 -.983E+01   -.292E+02 0.128E+02 -.191E-02   -.187E-04 -.935E-04 0.868E-04
   -.540E+02 0.433E+02 0.614E+01   0.839E+02 -.555E+02 -.653E+01   -.299E+02 0.122E+02 0.403E+00   -.263E-04 -.266E-04 -.853E-03
   0.610E+01 0.660E+02 -.887E+00   -.155E+01 -.976E+02 0.466E+00   -.462E+01 0.317E+02 0.443E+00   -.786E-04 -.319E-03 0.104E-02
   0.134E+02 0.672E+02 -.586E+01   -.997E+01 -.989E+02 0.525E+01   -.347E+01 0.317E+02 0.612E+00   0.659E-04 0.105E-03 -.138E-03
   0.913E+01 0.664E+02 0.918E+01   -.518E+01 -.984E+02 -.947E+01   -.397E+01 0.320E+02 0.318E+00   -.774E-04 -.173E-04 -.838E-03
   -.912E+01 -.664E+02 -.917E+01   0.517E+01 0.984E+02 0.946E+01   0.397E+01 -.320E+02 -.320E+00   0.881E-04 0.383E-05 0.776E-03
   -.134E+02 -.672E+02 0.588E+01   0.995E+01 0.989E+02 -.527E+01   0.347E+01 -.317E+02 -.609E+00   -.574E-04 -.114E-03 0.103E-03
   -.612E+01 -.660E+02 0.874E+00   0.158E+01 0.976E+02 -.460E+00   0.462E+01 -.317E+02 -.436E+00   0.859E-04 0.329E-03 -.942E-03
   -.850E+02 0.125E+02 -.517E+01   0.113E+03 0.249E+01 0.591E+01   -.282E+02 -.150E+02 -.774E+00   0.369E-03 0.142E-03 0.880E-03
   -.873E+02 0.119E+02 -.158E+02   0.116E+03 0.278E+01 0.179E+02   -.286E+02 -.147E+02 -.210E+01   -.391E-06 -.619E-04 -.146E-03
   -.867E+02 0.131E+02 0.814E+01   0.115E+03 0.174E+01 -.860E+01   -.285E+02 -.149E+02 0.510E+00   0.134E-03 0.871E-04 -.727E-03
   0.867E+02 -.131E+02 -.810E+01   -.115E+03 -.173E+01 0.855E+01   0.285E+02 0.149E+02 -.502E+00   -.121E-03 -.894E-04 0.673E-03
   0.873E+02 -.119E+02 0.158E+02   -.116E+03 -.279E+01 -.179E+02   0.286E+02 0.147E+02 0.209E+01   0.106E-04 0.620E-04 0.124E-03
   0.850E+02 -.125E+02 0.510E+01   -.113E+03 -.245E+01 -.583E+01   0.282E+02 0.150E+02 0.768E+00   -.360E-03 -.140E-03 -.805E-03
   0.338E+02 -.753E+02 0.410E+01   -.610E+02 0.922E+02 -.536E+01   0.271E+02 -.169E+02 0.131E+01   0.323E-03 -.283E-03 0.902E-03
   0.335E+02 -.833E+02 -.825E+01   -.606E+02 0.101E+03 0.923E+01   0.271E+02 -.176E+02 -.981E+00   -.607E-04 -.542E-04 -.189E-03
   0.332E+02 -.784E+02 0.169E+02   -.604E+02 0.952E+02 -.183E+02   0.272E+02 -.168E+02 0.131E+01   0.130E-03 -.742E-04 -.660E-03
   -.332E+02 0.784E+02 -.170E+02   0.604E+02 -.952E+02 0.183E+02   -.272E+02 0.168E+02 -.131E+01   -.116E-03 0.683E-04 0.599E-03
   -.335E+02 0.833E+02 0.826E+01   0.606E+02 -.101E+03 -.924E+01   -.271E+02 0.176E+02 0.976E+00   0.541E-04 0.560E-04 0.169E-03
   -.338E+02 0.753E+02 -.411E+01   0.610E+02 -.921E+02 0.537E+01   -.271E+02 0.169E+02 -.132E+01   -.331E-03 0.278E-03 -.818E-03
   0.473E+02 0.698E+02 -.106E+02   -.479E+02 -.102E+03 0.118E+02   0.585E+00 0.319E+02 -.116E+01   -.161E-03 0.267E-04 0.862E-03
   0.541E+02 0.709E+02 -.143E+02   -.557E+02 -.103E+03 0.161E+02   0.158E+01 0.322E+02 -.176E+01   0.437E-04 -.310E-04 -.111E-03
   0.540E+02 0.673E+02 0.749E+01   -.553E+02 -.993E+02 -.778E+01   0.121E+01 0.320E+02 0.274E+00   0.245E-04 -.584E-04 -.705E-03
   -.540E+02 -.673E+02 -.747E+01   0.552E+02 0.993E+02 0.775E+01   -.121E+01 -.320E+02 -.267E+00   -.253E-04 0.630E-04 0.649E-03
   -.541E+02 -.709E+02 0.144E+02   0.557E+02 0.103E+03 -.161E+02   -.158E+01 -.322E+02 0.176E+01   -.428E-04 0.354E-04 0.886E-04
   -.473E+02 -.698E+02 0.106E+02   0.479E+02 0.102E+03 -.117E+02   -.587E+00 -.319E+02 0.116E+01   0.168E-03 -.186E-04 -.784E-03
   0.206E+02 -.121E+01 -.463E+02   -.326E+02 0.836E+00 0.777E+02   0.120E+02 0.397E+00 -.314E+02   -.347E-04 -.736E-04 0.846E-03
   0.501E+00 0.675E-01 -.487E+02   -.253E+00 -.204E+00 0.814E+02   -.256E+00 0.140E+00 -.326E+02   -.271E-04 -.397E-04 -.216E-03
   0.253E+00 -.121E+01 0.361E+02   -.242E+00 0.158E+01 -.685E+02   -.378E-01 -.366E+00 0.324E+02   0.767E-05 0.699E-04 -.762E-03
   -.250E+00 0.120E+01 -.361E+02   0.241E+00 -.157E+01 0.685E+02   0.358E-01 0.363E+00 -.324E+02   -.218E-04 -.690E-04 0.705E-03
   -.494E+00 -.556E-01 0.487E+02   0.246E+00 0.194E+00 -.814E+02   0.256E+00 -.142E+00 0.326E+02   0.198E-04 0.358E-04 0.180E-03
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   -.918E+02 0.660E+02 -.162E+02   0.912E+02 -.639E+02 0.159E+02   0.596E+00 -.200E+01 0.402E+00   0.463E-03 -.572E-04 0.147E-02
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   -.950E+02 0.661E+02 0.181E+02   0.945E+02 -.641E+02 -.180E+02   0.455E+00 -.201E+01 -.131E+00   0.172E-03 0.203E-03 -.139E-02
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   0.100E+03 -.707E+02 0.250E+02   -.100E+03 0.685E+02 -.249E+02   -.722E-01 0.215E+01 -.146E+00   0.670E-04 0.440E-04 0.146E-03
   0.919E+02 -.660E+02 0.162E+02   -.912E+02 0.640E+02 -.158E+02   -.598E+00 0.200E+01 -.405E+00   -.455E-03 0.624E-04 -.131E-02
   -.133E+02 -.113E+03 -.463E+01   0.118E+02 0.111E+03 0.510E+01   0.149E+01 0.163E+01 -.502E+00   -.257E-03 0.384E-04 0.165E-02
   -.105E+02 -.120E+03 -.255E+02   0.862E+01 0.119E+03 0.253E+02   0.184E+01 0.111E+01 0.225E+00   -.451E-04 0.105E-03 -.280E-03
   -.106E+02 -.118E+03 0.170E+02   0.910E+01 0.116E+03 -.170E+02   0.154E+01 0.133E+01 -.113E-01   0.245E-04 0.773E-04 -.128E-02
   0.106E+02 0.118E+03 -.170E+02   -.909E+01 -.116E+03 0.169E+02   -.154E+01 -.133E+01 0.105E-01   -.139E-04 -.999E-04 0.117E-02
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   0.413E+01 0.258E+01 -.680E+02   -.408E+01 -.253E+01 0.681E+02   -.551E-01 -.595E-01 -.626E-01   -.466E-04 0.179E-03 0.218E-03
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   0.257E+01 -.474E+01 -.496E+02   -.252E+01 0.476E+01 0.498E+02   -.544E-01 -.676E-02 -.224E+00   -.101E-03 -.282E-03 0.160E-03
   -.131E+01 -.272E+01 0.310E+02   0.124E+01 0.266E+01 -.315E+02   0.767E-01 0.713E-01 0.469E+00   0.412E-04 -.746E-04 0.316E-03
   -.413E+01 -.255E+01 0.681E+02   0.407E+01 0.250E+01 -.681E+02   0.547E-01 0.589E-01 0.615E-01   0.594E-04 -.175E-03 -.338E-03
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   0.668E+01 0.143E+00 -.587E+02   -.661E+01 -.338E+00 0.590E+02   -.985E-01 0.167E+00 -.320E+00   0.267E-03 0.816E-04 0.204E-02
   0.128E+01 0.204E+01 -.492E+02   -.128E+01 -.201E+01 0.492E+02   -.740E-03 -.227E-01 0.289E-01   -.931E-04 -.168E-03 -.295E-04
   0.151E+01 0.234E+01 -.436E+02   -.149E+01 -.241E+01 0.437E+02   -.254E-01 0.744E-01 -.165E+00   0.183E-03 0.163E-03 -.217E-02
   -.157E+01 -.234E+01 0.436E+02   0.155E+01 0.241E+01 -.437E+02   0.270E-01 -.740E-01 0.164E+00   -.170E-03 -.162E-03 0.218E-02
   -.126E+01 -.205E+01 0.492E+02   0.125E+01 0.202E+01 -.492E+02   -.523E-04 0.228E-01 -.277E-01   0.970E-04 0.166E-03 0.153E-04
   -.661E+01 -.839E-01 0.587E+02   0.655E+01 0.280E+00 -.590E+02   0.976E-01 -.169E+00 0.319E+00   -.253E-03 -.816E-04 -.204E-02
   0.798E+01 0.391E+02 -.264E+01   -.892E+01 -.384E+02 0.285E+01   0.978E+00 -.682E+00 -.192E+00   -.114E-03 -.454E-04 0.857E-03
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   -.857E+01 -.398E+02 0.790E+01   0.971E+01 0.389E+02 -.778E+01   -.114E+01 0.851E+00 -.125E+00   -.297E-04 -.631E-05 0.759E-04
   -.801E+01 -.391E+02 0.259E+01   0.895E+01 0.385E+02 -.280E+01   -.976E+00 0.682E+00 0.192E+00   0.120E-03 0.538E-04 -.791E-03
   -.399E+02 -.102E+02 -.187E+01   0.399E+02 0.897E+01 0.166E+01   0.340E-01 0.119E+01 0.200E+00   0.754E-04 -.138E-03 0.608E-03
   -.400E+02 -.125E+02 -.636E+01   0.397E+02 0.112E+02 0.622E+01   0.205E+00 0.134E+01 0.135E+00   -.357E-04 -.527E-04 -.122E-03
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   0.399E+02 0.102E+02 0.188E+01   -.398E+02 -.899E+01 -.166E+01   -.309E-01 -.119E+01 -.203E+00   -.778E-04 0.131E-03 -.540E-03
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   0.324E+02 -.289E+02 0.852E+01   -.313E+02 0.294E+02 -.846E+01   -.110E+01 -.531E+00 -.547E-01   0.595E-04 -.928E-05 -.594E-03
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   -.300E+02 0.286E+02 0.786E+01   0.287E+02 -.291E+02 -.763E+01   0.130E+01 0.515E+00 -.227E+00   -.281E-05 -.251E-04 0.739E-04
   -.301E+02 0.297E+02 0.521E+01   0.289E+02 -.302E+02 -.497E+01   0.113E+01 0.548E+00 -.241E+00   0.259E-04 0.293E-04 -.612E-03
   0.348E-01 -.507E+00 0.723E+02   0.337E-01 0.568E+00 -.802E+02   -.362E-01 -.736E-01 0.785E+01   0.874E-05 -.163E-04 0.205E-03
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   0.205E+02 0.382E+00 -.654E+02   -.234E+02 -.490E+00 0.725E+02   0.288E+01 0.749E-01 -.718E+01   0.399E-04 -.749E-05 -.179E-04
   -.204E+02 -.389E+00 0.654E+02   0.233E+02 0.498E+00 -.726E+02   -.286E+01 -.753E-01 0.719E+01   -.410E-04 0.805E-05 0.400E-04
   0.500E+00 -.262E+00 0.707E+02   -.542E+00 0.293E+00 -.786E+02   0.483E-01 -.322E-01 0.789E+01   -.836E-05 -.937E-05 0.268E-05
   -.284E-01 0.510E+00 -.723E+02   -.410E-01 -.571E+00 0.802E+02   0.369E-01 0.743E-01 -.785E+01   -.112E-04 0.166E-04 -.206E-03
 -----------------------------------------------------------------------------------------------
   0.505E-01 0.473E-02 0.397E-02   -.212E-12 -.466E-12 0.355E-12   -.509E-01 -.538E-02 -.265E-02   0.135E-04 0.211E-05 0.233E-05
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      2.88396      0.71840      0.45073        -0.016062     -0.020075      0.080567
      2.95509      0.75201      7.35031         0.005825      0.000805     -0.005281
      2.87896      0.70133     14.28946        -0.037901      0.003642      0.042758
      1.89820      7.57085      6.44513         0.038000     -0.002879     -0.039895
      1.82298      7.52066     13.38424        -0.004800     -0.001027      0.005679
      1.89355      7.55409     20.28373         0.015232      0.020571     -0.081677
      7.53632      2.10579      0.48869         0.011239     -0.058440     -0.052596
      7.44234      2.16438      7.36905         0.001697     -0.008139      0.003972
      7.59496      2.08678     14.33219        -0.008365      0.032240     -0.029662
     -2.81717      6.18566      6.40241         0.006922     -0.033464      0.028770
     -2.66469      6.10810     13.36548        -0.001277      0.008642     -0.002704
     -2.75944      6.16678     20.24570        -0.010967      0.058941      0.054141
      3.93210      5.40131      0.46129        -0.013562      0.017905     -0.013493
      3.93303      5.34741      7.36433        -0.006877      0.005135     -0.004743
      3.93364      5.47009     14.31009        -0.015658      0.000224     -0.014614
      0.84395      2.80216      6.42445         0.016055     -0.000342      0.015774
      0.84476      2.92498     13.37023         0.006163     -0.004821      0.005150
      0.84521      2.87111     20.27329         0.013144     -0.018072      0.012160
      1.87265      7.55505      3.93578        -0.031374      0.026571      0.024769
      2.00062      7.63060     10.89186         0.000839      0.002412     -0.004534
      1.95883      7.61235     17.78014        -0.088308     -0.019697      0.058412
      2.81791      0.65961      2.95419         0.088201      0.019925     -0.056744
      2.77697      0.64177      9.84264         0.000442     -0.002939      0.003984
      2.90516      0.71748     16.79902         0.031713     -0.025940     -0.027614
     -2.67839      6.09108      3.90761         0.006235      0.048991     -0.029066
     -2.77579      6.15792     10.86707         0.000646     -0.002540      0.001381
     -2.69041      6.11389     17.73802        -0.056964      0.078830      0.004248
      7.46758      2.15861      2.99651         0.057327     -0.079088     -0.005009
      7.55388      2.11444      9.86750        -0.000434      0.003562     -0.003058
      7.45585      2.18132     16.82695        -0.007444     -0.050318      0.029694
      0.80627      2.87626      3.92815         0.010035     -0.014798     -0.012847
      0.81984      2.76054     10.87328         0.003682     -0.003414     -0.001122
      0.81605      2.78099     17.77008         0.033684      0.000431     -0.004820
      3.96134      5.49150      2.96438        -0.033206     -0.000486      0.006913
      3.95796      5.51207      9.86129        -0.004635      0.003703      0.000588
      3.97117      5.39589     16.80651        -0.010860      0.013928      0.010731
     -0.83915      4.01134      1.73226         0.027044      0.083832      0.007719
     -0.83816      4.02023      8.61722         0.000250     -0.000781      0.006194
     -0.84832      4.03632     15.56256         0.005257      0.031040     -0.028829
      5.62573      4.23603      5.17215        -0.002040     -0.027984      0.028898
      5.61608      4.25227     12.11724        -0.001325     -0.000687     -0.006002
      5.61654      4.26096     19.00225        -0.027110     -0.084695     -0.007785
      1.70517      5.51049      1.74361         0.038620     -0.007204     -0.007604
      1.70914      5.52992      8.64581         0.010566      0.003222     -0.001141
      1.70915      5.52237     15.58482         0.027320     -0.001074     -0.012307
      3.06839      2.75001      5.14962        -0.027067      0.001042      0.012663
      3.06857      2.74257     12.08878        -0.008968     -0.003585      0.000993
      3.07220      2.76203     18.99099        -0.039395      0.006857      0.007515
     -0.85033      6.98865      1.69738        -0.074508      0.067490      0.023675
     -0.87878      6.98236      8.60785         0.005400      0.007320     -0.000175
     -0.84436      6.99837     15.53831        -0.012748      0.004306      0.026622
      5.62197      1.27418      5.19635         0.012187     -0.006489     -0.026788
      5.65658      1.29009     12.12666        -0.005262     -0.005444      0.000591
      5.62755      1.28368     19.03694         0.075050     -0.069105     -0.022907
      5.00860      1.03676      1.75418        -0.006701     -0.039739     -0.038716
      5.02233      1.01560      8.73546        -0.000898     -0.008231     -0.004040
      5.04407      1.03683     15.52380        -0.029208     -0.011316      0.049041
     -0.26658      7.23558      5.21034         0.028488      0.012960     -0.048938
     -0.24442      7.25693     11.99946        -0.001466      0.006420      0.003465
     -0.23151      7.23555     18.98070         0.008375      0.040591      0.039711
      6.15405      3.83338      1.67656        -0.056302      0.004599      0.054791
      6.15225      3.85391      8.69151        -0.003077      0.003496      0.004816
      6.14986      3.82330     15.47940        -0.018753      0.023356     -0.054531
     -1.37232      4.44912      5.25513         0.017455     -0.024201      0.054164
     -1.37433      4.41854     12.04332         0.003929     -0.003857     -0.005053
     -1.37670      4.43934     19.05811         0.056370     -0.005176     -0.055143
      3.17501      3.41169      1.78204        -0.024329     -0.039414      0.000956
      3.14509      3.40328      8.72876        -0.002365     -0.002845      0.003826
      3.15710      3.40450     15.53225        -0.012121     -0.017017     -0.011465
      1.62028      4.86776      5.20213         0.012952      0.018305      0.012060
      1.63276      4.86924     12.00598         0.001749      0.003080     -0.004108
      1.60234      4.86068     18.95260         0.023779      0.040339     -0.000988
      0.03544     -0.00294      1.60655        -0.007843      0.019891     -0.019818
      9.54539      0.00280      8.26724        -0.007494      0.002998      0.001483
     -4.75214      8.25952     15.79643        -0.026546      0.010207     -0.008924
      9.52962      0.01273      4.93837         0.026682     -0.010131      0.008075
     -4.76756      8.26968     12.46710         0.007141     -0.003078     -0.001600
     -0.03459      0.00312     19.12774         0.008096     -0.019637      0.018382
      1.19946      2.12702      1.76073         0.024820      0.023076      0.016520
      1.18285      2.04386      8.64467        -0.000214      0.001249     -0.000401
      1.20290      2.06733     15.53671        -0.013590      0.010054      0.004691
      3.57458      6.20491      5.19787         0.012840     -0.009617     -0.004888
      3.59488      6.22864     12.08996         0.000482     -0.001280     -0.000006
      3.57782      6.14524     18.97372        -0.024431     -0.023409     -0.015938
      2.38788      8.26958      1.74100        -0.026280      0.011972      0.039898
      7.18554      0.00664      8.65578         0.000089      0.003335     -0.002064
      2.39612      8.25985     15.55881        -0.006816      0.023297     -0.035885
      2.38137      0.01261      5.17581         0.006818     -0.023456      0.036059
     -2.40772      8.26581     12.07880        -0.000039     -0.003567      0.001488
      2.38922      0.00288     18.99361         0.026183     -0.012182     -0.039197
     -3.56435      6.16285      1.75830         0.008486      0.021168     -0.024367
      5.95172      6.23273      8.64148         0.000797      0.000048      0.000884
     -3.56711      6.18563     15.53001        -0.002720     -0.004507      0.017760
      8.34459      2.08671      5.20449         0.003124      0.004682     -0.017742
     -1.17395      2.03974     12.09316        -0.000500      0.000063     -0.001064
     -1.21060      2.11003     18.97616        -0.008418     -0.021631      0.024297
      0.02863      5.52217      6.92772        -0.000402     -0.002007     -0.006101
      0.02388      5.52098     13.81207        -0.004514     -0.006840     -0.003742
      0.03230      5.51093      0.00932        -0.000410      0.007456     -0.010749
      4.75384      2.75140      6.92262         0.004136      0.006879      0.003772
      4.74909      2.75040     13.80680         0.000253      0.002047      0.005345
      4.74506      2.76137     20.72528         0.000478     -0.007364      0.010938
      4.82299      2.75464      3.47379        -0.032145     -0.027336     -0.010936
      4.79934      2.76578     10.40366         0.003389      0.001835     -0.002596
      4.79879      2.75238     17.27414         0.002118      0.002251      0.003892
     -0.02158      5.51995      3.46031        -0.001856     -0.002344     -0.003461
     -0.02150      5.50672     10.33095        -0.003524     -0.001547      0.002987
     -0.04543      5.51801     17.26087         0.032035      0.027250      0.010099
      3.65946      0.24547      1.71605         0.041011     -0.009552      0.015519
      3.66734      0.24416      8.63392        -0.004153      0.004222      0.000992
      3.68999      0.25586     15.53971        -0.004260     -0.005657      0.000065
      1.08745      8.01663      5.19482         0.005633      0.004780      0.000392
      1.11054      8.02834     12.10070         0.003136     -0.004150     -0.000772
      1.11769      8.02681     19.01852        -0.041420      0.010442     -0.017667
      7.50206      3.04686      1.72001         0.018371     -0.012143     -0.013492
      7.49643      3.06018      8.63565        -0.002279     -0.000930     -0.004172
      7.50715      3.05288     15.54291        -0.006999     -0.012328      0.030422
     -2.72966      5.21950      5.19166         0.007573      0.013137     -0.029519
     -2.71850      5.21226     12.09894         0.001433      0.000994      0.004318
     -2.72484      5.22563     19.01451        -0.018709      0.013256      0.013040
      3.15911      4.97412      1.73784         0.025775     -0.027370      0.007846
      3.15337      4.96375      8.65066         0.004566     -0.001810     -0.000220
      3.15488      4.96650     15.55661         0.022780     -0.015355      0.000489
      1.62263      3.30578      5.17792        -0.022959      0.014675     -0.000910
      1.62438      3.30878     12.08394        -0.003955      0.001209      0.001192
      1.61821      3.29826     18.99674        -0.024771      0.027558     -0.008784
      9.53261      0.02273      3.95877         0.032355     -0.013014     -0.001699
     -4.76101      8.26545     13.44512        -0.006099      0.002045      0.001787
      9.16032     -0.00615     20.03852        -0.010411     -0.033549     -0.057644
      0.39126      0.00639      0.69517         0.010088      0.033110      0.059369
      9.53887      0.00698      7.28921         0.006035     -0.001982     -0.001531
     -4.75522      8.24944     16.77600        -0.032506      0.013193      0.002495
 -----------------------------------------------------------------------------------
    total drift:                               -0.000424     -0.000651      0.001324


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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -934.56936289 eV

  energy  without entropy=     -934.56936289  energy(sigma->0) =     -934.56936289
 
 d Force = 0.6523971E-02[ 0.467E-02, 0.838E-02]  d Energy = 0.6564266E-02-0.403E-04
 d Force = 0.1038325E+01[ 0.101E+01, 0.106E+01]  d Ewald  = 0.1038340E+01-0.151E-04


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


    POTLOK:  cpu time    0.04: real time    0.04


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


 stress matrix after NEB project (eV)
    -46.74563      0.54059      2.15896
      0.54059    -43.72384     -0.62485
      2.15896     -0.62485    -45.85250
  FORCES: max atom, RMS     0.107695    0.041900
  FORCE total and by dimension    0.481397    0.088308
  Stress total and by dimension   78.803980   46.745633
 Conjugate gradient step on ions:
 trial-energy change:   -0.006564  1 .order   -0.006524   -0.008376   -0.004672
  (g-gl).g = 0.101E-01      g.g   = 0.101E-01  gl.gl    = 0.770E-02
 g(Force)  = 0.101E-01   g(Stress)= 0.000E+00 ortho     = 0.852E-04
 gamma     =   1.30904
 trial     =   0.82126
 opt step  =   1.73196  (harmonic =   1.85734) maximal distance =0.00934656
 next E    =  -934.572008   (d E  =  -0.00921)


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


    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   :      61332.78 KBytes
  max/ min on nodes  :       5750.70       4784.45

    ORTHCH:  cpu time    0.24: real time    0.25
     LOOP+:  cpu time   14.28: real time   14.35


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


    POTLOK:  cpu time    0.03: real time    0.03
    SETDIJ:  cpu time    0.01: real time    0.01
     EDDAV:  cpu time    1.76: real time    1.76
       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    1.84: real time    1.85

 eigenvalue-minimisations  :  4212
 total energy-change (2. order) : 0.1968745E-02  (-0.2285005E+00)
 number of electron     863.9999988 magnetization 
 augmentation part      122.8577875 magnetization 

 Broyden mixing:
  rms(total) = 0.49236E-01    rms(broyden)= 0.49123E-01
  rms(prec ) = 0.49742E-01
  weight for this iteration     100.00

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      3158.96111844
  Ewald energy   TEWEN  =    -49544.43693385
  -Hartree energ DENC   =    -17288.12424998
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      3631.57582169
  PAW double counting   =    101745.06914275  -101741.30512843
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -8038.99344866
  atomic energy  EATOM  =     67142.68628395
  ---------------------------------------------------
  free energy    TOTEN  =      -934.56739410 eV

  energy without entropy =     -934.56739410  energy(sigma->0) =     -934.56739410


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




----------------------------------------- Iteration   13(   2)  ---------------------------------------


    POTLOK:  cpu time    0.03: real time    0.03
    SETDIJ:  cpu time    0.01: real time    0.01
    EDDIAG:  cpu time    0.34: real time    0.34
  RMM-DIIS:  cpu time    0.72: real time    0.73
    ORTHCH:  cpu time    0.12: real time    0.12
       DOS:  cpu time    0.00: real time    0.00
    CHARGE:  cpu time    0.04: real time    0.04
    MIXING:  cpu time    0.00: real time    0.00
    --------------------------------------------
      LOOP:  cpu time    1.27: real time    1.28

 eigenvalue-minimisations  :  4176
 total energy-change (2. order) :-0.5630928E-02  (-0.6606927E-02)
 number of electron     863.9999988 magnetization 
 augmentation part      122.8579558 magnetization 

 Broyden mixing:
  rms(total) = 0.15246E-01    rms(broyden)= 0.15199E-01
  rms(prec ) = 0.15958E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.0792
  1.0792

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      3158.96111844
  Ewald energy   TEWEN  =    -49544.43693385
  -Hartree energ DENC   =    -17287.94066653
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      3631.56142987
  PAW double counting   =    101741.99882401  -101738.23692601
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -8039.16615490
  atomic energy  EATOM  =     67142.68628395
  ---------------------------------------------------
  free energy    TOTEN  =      -934.57302503 eV

  energy without entropy =     -934.57302503  energy(sigma->0) =     -934.57302503


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




----------------------------------------- Iteration   13(   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  :  5073
 total energy-change (2. order) : 0.5871247E-03  (-0.2161976E-03)
 number of electron     863.9999988 magnetization 
 augmentation part      122.8577039 magnetization 

 Broyden mixing:
  rms(total) = 0.84726E-02    rms(broyden)= 0.84646E-02
  rms(prec ) = 0.89103E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.6153
  1.0289  2.2017

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      3158.96111844
  Ewald energy   TEWEN  =    -49544.43693385
  -Hartree energ DENC   =    -17287.97594757
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      3631.56277241
  PAW double counting   =    101739.81957215  -101736.05655017
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -8039.13275326
  atomic energy  EATOM  =     67142.68628395
  ---------------------------------------------------
  free energy    TOTEN  =      -934.57243790 eV

  energy without entropy =     -934.57243790  energy(sigma->0) =     -934.57243790


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




----------------------------------------- Iteration   13(   4)  ---------------------------------------


    POTLOK:  cpu time    0.03: real time    0.03
    SETDIJ:  cpu time    0.01: real time    0.01
    EDDIAG:  cpu time    0.34: real time    0.34
  RMM-DIIS:  cpu time    0.81: real time    0.82
    ORTHCH:  cpu time    0.12: real time    0.12
       DOS:  cpu time    0.00: real time    0.00
    CHARGE:  cpu time    0.04: real time    0.04
    MIXING:  cpu time    0.00: real time    0.00
    --------------------------------------------
      LOOP:  cpu time    1.36: real time    1.36

 eigenvalue-minimisations  :  4579
 total energy-change (2. order) : 0.1022602E-03  (-0.1045707E-03)
 number of electron     863.9999988 magnetization 
 augmentation part      122.8571622 magnetization 

 Broyden mixing:
  rms(total) = 0.24865E-02    rms(broyden)= 0.24823E-02
  rms(prec ) = 0.26229E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.4054
  2.2407  0.9877  0.9877

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      3158.96111844
  Ewald energy   TEWEN  =    -49544.43693385
  -Hartree energ DENC   =    -17288.02570774
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      3631.56501374
  PAW double counting   =    101736.87166288  -101733.10617490
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -8039.08759815
  atomic energy  EATOM  =     67142.68628395
  ---------------------------------------------------
  free energy    TOTEN  =      -934.57233564 eV

  energy without entropy =     -934.57233564  energy(sigma->0) =     -934.57233564


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




----------------------------------------- Iteration   13(   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    1.23: real time    1.24
    ORTHCH:  cpu time    0.12: real time    0.12
       DOS:  cpu time    0.00: real time    0.00
    CHARGE:  cpu time    0.04: real time    0.04
    MIXING:  cpu time    0.00: real time    0.00
    --------------------------------------------
      LOOP:  cpu time    1.78: real time    1.79

 eigenvalue-minimisations  :  6956
 total energy-change (2. order) : 0.1334466E-04  (-0.1110415E-04)
 number of electron     863.9999988 magnetization 
 augmentation part      122.8571953 magnetization 

 Broyden mixing:
  rms(total) = 0.13356E-02    rms(broyden)= 0.13351E-02
  rms(prec ) = 0.14093E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.4460
  2.3459  0.8579  1.2557  1.3247

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      3158.96111844
  Ewald energy   TEWEN  =    -49544.43693385
  -Hartree energ DENC   =    -17288.00692046
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      3631.56348420
  PAW double counting   =    101736.50708253  -101732.74021890
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -8039.10621821
  atomic energy  EATOM  =     67142.68628395
  ---------------------------------------------------
  free energy    TOTEN  =      -934.57232230 eV

  energy without entropy =     -934.57232230  energy(sigma->0) =     -934.57232230


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




----------------------------------------- Iteration   13(   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    1.17: real time    1.17
    ORTHCH:  cpu time    0.12: real time    0.12
       DOS:  cpu time    0.00: real time    0.00
    CHARGE:  cpu time    0.04: real time    0.04
    MIXING:  cpu time    0.00: real time    0.00
    --------------------------------------------
      LOOP:  cpu time    1.71: real time    1.72

 eigenvalue-minimisations  :  6604
 total energy-change (2. order) :-0.1423003E-05  (-0.4810300E-05)
 number of electron     863.9999988 magnetization 
 augmentation part      122.8572488 magnetization 

 Broyden mixing:
  rms(total) = 0.53667E-03    rms(broyden)= 0.53619E-03
  rms(prec ) = 0.57771E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.4271
  2.4041  1.0295  1.2559  1.2229  1.2229

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      3158.96111844
  Ewald energy   TEWEN  =    -49544.43693385
  -Hartree energ DENC   =    -17288.00297015
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      3631.56298005
  PAW double counting   =    101736.09460701  -101732.32609643
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -8039.11131273
  atomic energy  EATOM  =     67142.68628395
  ---------------------------------------------------
  free energy    TOTEN  =      -934.57232372 eV

  energy without entropy =     -934.57232372  energy(sigma->0) =     -934.57232372


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




----------------------------------------- Iteration   13(   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    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  :  5680
 total energy-change (2. order) :-0.1044085E-05  (-0.1812815E-05)
 number of electron     863.9999988 magnetization 
 augmentation part      122.8571985 magnetization 

 Broyden mixing:
  rms(total) = 0.25214E-03    rms(broyden)= 0.25199E-03
  rms(prec ) = 0.27195E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.4342
  2.5236  2.0196  1.0730  1.0730  0.9581  0.9581

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      3158.96111844
  Ewald energy   TEWEN  =    -49544.43693385
  -Hartree energ DENC   =    -17288.01060200
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      3631.56342656
  PAW double counting   =    101736.05233129  -101732.28346009
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -8039.10448906
  atomic energy  EATOM  =     67142.68628395
  ---------------------------------------------------
  free energy    TOTEN  =      -934.57232477 eV

  energy without entropy =     -934.57232477  energy(sigma->0) =     -934.57232477


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




----------------------------------------- Iteration   13(   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    0.62: real time    0.62
    ORTHCH:  cpu time    0.12: real time    0.12
       DOS:  cpu time    0.00: real time    0.00
    --------------------------------------------
      LOOP:  cpu time    1.11: real time    1.12

 eigenvalue-minimisations  :  2932
 total energy-change (2. order) :-0.1991721E-06  (-0.2820152E-06)
 number of electron     863.9999988 magnetization 
 augmentation part      122.8571985 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      3158.96111844
  Ewald energy   TEWEN  =    -49544.43693385
  -Hartree energ DENC   =    -17288.01283117
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      3631.56350333
  PAW double counting   =    101735.99885511  -101732.22943301
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -8039.10288776
  atomic energy  EATOM  =     67142.68628395
  ---------------------------------------------------
  free energy    TOTEN  =      -934.57232497 eV

  energy without entropy =     -934.57232497  energy(sigma->0) =     -934.57232497


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




 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 -71.5210       2 -71.4656       3 -71.5064       4 -71.5067       5 -71.4654
       6 -71.5229       7 -71.4843       8 -71.4743       9 -71.4883      10 -71.4883
      11 -71.4740      12 -71.4837      13 -71.4672      14 -71.4609      15 -71.4968
      16 -71.4969      17 -71.4602      18 -71.4679      19 -71.4720      20 -71.4854
      21 -71.4734      22 -71.4744      23 -71.4850      24 -71.4715      25 -71.4765
      26 -71.4981      27 -71.5494      28 -71.5506      29 -71.4979      30 -71.4759
      31 -71.4907      32 -71.4963      33 -71.5232      34 -71.5240      35 -71.4963
      36 -71.4901      37 -71.7283      38 -71.7386      39 -71.7070      40 -71.7076
      41 -71.7383      42 -71.7274      43 -71.7301      44 -71.7394      45 -71.7102
      46 -71.7104      47 -71.7389      48 -71.7293      49 -71.6977      50 -71.7349
      51 -71.7084      52 -71.7090      53 -71.7346      54 -71.6968      55 -71.6714
      56 -71.6977      57 -71.6927      58 -71.6933      59 -71.6974      60 -71.6708
      61 -71.7480      62 -71.7006      63 -71.6922      64 -71.6924      65 -71.7008
      66 -71.7486      67 -71.7148      68 -71.6960      69 -71.7041      70 -71.7045
      71 -71.6960      72 -71.7151      73 -71.3524      74 -71.0936      75 -71.1567
      76 -71.1576      77 -71.0936      78 -71.3526      79 -44.6521      80 -44.5899
      81 -44.6244      82 -44.6250      83 -44.5898      84 -44.6521      85 -44.7145
      86 -44.6054      87 -44.6231      88 -44.6238      89 -44.6050      90 -44.7137
      91 -44.6020      92 -44.5982      93 -44.6130      94 -44.6137      95 -44.5980
      96 -44.6019      97 -44.7970      98 -44.9541      99 -44.8599     100 -44.9543
     101 -44.7966     102 -44.8596     103 -44.8300     104 -44.8696     105 -44.8939
     106 -44.8946     107 -44.8701     108 -44.8299     109 -86.5420     110 -86.5445
     111 -86.5406     112 -86.5412     113 -86.5444     114 -86.5418     115 -86.5739
     116 -86.5482     117 -86.5361     118 -86.5365     119 -86.5481     120 -86.5734
     121 -86.5543     122 -86.5452     123 -86.5462     124 -86.5465     125 -86.5449
     126 -86.5540     127 -35.8011     128 -35.7726     129 -36.2799     130 -36.2841
     131 -35.7724     132 -35.8009
 
 
 
 E-fermi :   2.0638     XC(G=0): -10.0062     alpha+bet :-11.5698


 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -36.0612      2.00000
      2     -36.0610      2.00000
      3     -36.0087      2.00000
      4     -36.0080      2.00000
      5     -35.9914      2.00000
      6     -35.9908      2.00000
      7     -35.9758      2.00000
      8     -35.9755      2.00000
      9     -35.9477      2.00000
     10     -35.9476      2.00000
     11     -35.9192      2.00000
     12     -35.9189      2.00000
     13     -35.8333      2.00000
     14     -35.8325      2.00000
     15     -35.7790      2.00000
     16     -35.7790      2.00000
     17     -35.7489      2.00000
     18     -35.7482      2.00000
     19     -35.7460      2.00000
     20     -35.7453      2.00000
     21     -35.7386      2.00000
     22     -35.7379      2.00000
     23     -35.7328      2.00000
     24     -35.7327      2.00000
     25     -35.7290      2.00000
     26     -35.7282      2.00000
     27     -35.7209      2.00000
     28     -35.7206      2.00000
     29     -35.7137      2.00000
     30     -35.7131      2.00000
     31     -18.3138      2.00000
     32     -18.2968      2.00000
     33     -18.2935      2.00000
     34     -18.2765      2.00000
     35     -18.2650      2.00000
     36     -18.2585      2.00000
     37     -18.2531      2.00000
     38     -18.2468      2.00000
     39     -18.2460      2.00000
     40     -18.2248      2.00000
     41     -18.2157      2.00000
     42     -18.1693      2.00000
     43     -18.1658      2.00000
     44     -18.1574      2.00000
     45     -18.1483      2.00000
     46     -18.1464      2.00000
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    263      -2.4081      2.00000
    264      -2.3659      2.00000
    265      -2.3604      2.00000
    266      -2.3462      2.00000
    267      -2.3407      2.00000
    268      -2.3348      2.00000
    269      -2.3327      2.00000
    270      -2.3206      2.00000
    271      -2.2882      2.00000
    272      -2.2866      2.00000
    273      -2.2083      2.00000
    274      -2.1377      2.00000
    275      -1.8827      2.00000
    276      -1.7213      2.00000
    277      -1.0600      2.00000
    278      -0.9913      2.00000
    279      -0.9908      2.00000
    280      -0.9830      2.00000
    281      -0.9810      2.00000
    282      -0.9647      2.00000
    283      -0.9541      2.00000
    284      -0.8413      2.00000
    285      -0.8272      2.00000
    286      -0.8099      2.00000
    287      -0.8002      2.00000
    288      -0.7984      2.00000
    289      -0.7755      2.00000
    290      -0.7718      2.00000
    291      -0.7494      2.00000
    292      -0.6773      2.00000
    293      -0.6742      2.00000
    294      -0.6173      2.00000
    295      -0.6107      2.00000
    296      -0.5928      2.00000
    297      -0.5790      2.00000
    298      -0.5709      2.00000
    299      -0.5609      2.00000
    300      -0.5519      2.00000
    301      -0.5486      2.00000
    302      -0.5382      2.00000
    303      -0.5328      2.00000
    304      -0.4866      2.00000
    305      -0.4843      2.00000
    306      -0.4813      2.00000
    307      -0.4663      2.00000
    308      -0.4654      2.00000
    309      -0.4576      2.00000
    310      -0.4572      2.00000
    311      -0.4313      2.00000
    312      -0.4213      2.00000
    313      -0.4153      2.00000
    314      -0.3992      2.00000
    315      -0.3964      2.00000
    316      -0.3475      2.00000
    317      -0.3419      2.00000
    318      -0.3276      2.00000
    319      -0.3204      2.00000
    320      -0.3176      2.00000
    321      -0.3100      2.00000
    322      -0.2967      2.00000
    323      -0.2795      2.00000
    324      -0.2517      2.00000
    325      -0.2470      2.00000
    326      -0.2432      2.00000
    327      -0.2132      2.00000
    328      -0.1947      2.00000
    329      -0.1944      2.00000
    330      -0.1535      2.00000
    331      -0.1004      2.00000
    332      -0.0904      2.00000
    333      -0.0531      2.00000
    334      -0.0465      2.00000
    335      -0.0418      2.00000
    336      -0.0293      2.00000
    337       0.0279      2.00000
    338       0.0495      2.00000
    339       0.0644      2.00000
    340       0.0965      2.00000
    341       0.1134      2.00000
    342       0.1149      2.00000
    343       0.1450      2.00000
    344       0.1515      2.00000
    345       0.1688      2.00000
    346       0.1691      2.00000
    347       0.1776      2.00000
    348       0.1896      2.00000
    349       0.2146      2.00000
    350       0.2167      2.00000
    351       0.2299      2.00000
    352       0.2305      2.00000
    353       0.2783      2.00000
    354       0.3066      2.00000
    355       0.3138      2.00000
    356       0.3328      2.00000
    357       0.3374      2.00000
    358       0.4191      2.00000
    359       0.4365      2.00000
    360       0.4596      2.00000
    361       0.4757      2.00000
    362       0.4989      2.00000
    363       0.5049      2.00000
    364       0.5064      2.00000
    365       0.5199      2.00000
    366       0.5653      2.00000
    367       0.8276      2.00000
    368       0.8699      2.00000
    369       0.9163      2.00000
    370       0.9225      2.00000
    371       0.9308      2.00000
    372       0.9475      2.00000
    373       0.9781      2.00000
    374       1.0240      2.00000
    375       1.0567      2.00000
    376       1.0653      2.00000
    377       1.0872      2.00000
    378       1.0914      2.00000
    379       1.1399      2.00000
    380       1.1459      2.00000
    381       1.1547      2.00000
    382       1.1646      2.00000
    383       1.1751      2.00000
    384       1.1989      2.00000
    385       1.2041      2.00000
    386       1.2165      2.00000
    387       1.2188      2.00000
    388       1.2278      2.00000
    389       1.2407      2.00000
    390       1.2457      2.00000
    391       1.2634      2.00000
    392       1.2653      2.00000
    393       1.2846      2.00000
    394       1.2915      2.00000
    395       1.3102      2.00000
    396       1.3175      2.00000
    397       1.3388      2.00000
    398       1.3390      2.00000
    399       1.3498      2.00000
    400       1.3687      2.00000
    401       1.3714      2.00000
    402       1.3863      2.00000
    403       1.4070      2.00000
    404       1.4180      2.00000
    405       1.4428      2.00000
    406       1.4451      2.00000
    407       1.4718      2.00000
    408       1.4736      2.00000
    409       1.4920      2.00000
    410       1.4937      2.00000
    411       1.5091      2.00000
    412       1.5164      2.00000
    413       1.5503      2.00000
    414       1.5505      2.00000
    415       1.5580      2.00000
    416       1.5672      2.00000
    417       1.5711      2.00000
    418       1.5891      2.00000
    419       1.5955      2.00000
    420       1.6101      2.00000
    421       1.6196      2.00000
    422       1.6282      2.00000
    423       1.6418      2.00000
    424       1.6692      2.00000
    425       1.6708      2.00000
    426       1.7377      2.00000
    427       1.7808      2.00000
    428       1.7851      2.00000
    429       1.7990      2.00000
    430       1.8052      2.00000
    431       1.8057      2.00000
    432       1.8174      2.00000
    433       7.5860      0.00000
    434       8.1078      0.00000
    435       8.1177      0.00000
    436       8.1742      0.00000
    437       8.1746      0.00000
    438       8.4063      0.00000
    439       8.4431      0.00000
    440       8.4590      0.00000
    441       8.4744      0.00000
    442       8.4770      0.00000
    443       8.5100      0.00000
    444       8.5518      0.00000
    445       8.5538      0.00000
    446       8.6019      0.00000
    447       8.6300      0.00000
    448       8.6382      0.00000
    449       8.6771      0.00000
    450       8.7535      0.00000
    451       8.7692      0.00000
    452       8.7797      0.00000
    453       8.8238      0.00000
    454       8.8387      0.00000
    455       8.8735      0.00000
    456       8.8768      0.00000
    457       8.8960      0.00000
    458       8.9092      0.00000
    459       8.9099      0.00000
    460       8.9340      0.00000
    461       8.9417      0.00000
    462       8.9664      0.00000
    463       8.9778      0.00000
    464       9.0037      0.00000
    465       9.0258      0.00000
    466       9.0754      0.00000
    467       9.0863      0.00000
    468       9.0922      0.00000
    469       9.1287      0.00000
    470       9.1415      0.00000
    471       9.1480      0.00000
    472       9.1675      0.00000
    473       9.1736      0.00000
    474       9.1836      0.00000
    475       9.2258      0.00000
    476       9.2317      0.00000
    477       9.2407      0.00000
    478       9.2494      0.00000
    479       9.2507      0.00000
    480       9.2738      0.00000
    481       9.3034      0.00000
    482       9.3243      0.00000
    483       9.3288      0.00000
    484       9.3442      0.00000
    485       9.3603      0.00000
    486       9.3612      0.00000
    487       9.3727      0.00000
    488       9.3756      0.00000
    489       9.3830      0.00000
    490       9.4091      0.00000
    491       9.4102      0.00000
    492       9.4146      0.00000
    493       9.4265      0.00000
    494       9.4393      0.00000
    495       9.4430      0.00000
    496       9.4562      0.00000
    497       9.4640      0.00000
    498       9.4650      0.00000
    499       9.4704      0.00000
    500       9.4884      0.00000
    501       9.4901      0.00000
    502       9.5057      0.00000
    503       9.5136      0.00000
    504       9.5427      0.00000
    505       9.5788      0.00000
    506       9.5790      0.00000
    507       9.5945      0.00000
    508       9.6026      0.00000
    509       9.6464      0.00000
    510       9.6499      0.00000
    511       9.6706      0.00000
    512       9.6818      0.00000
    513       9.7049      0.00000
    514       9.7093      0.00000
    515       9.7496      0.00000
    516       9.7603      0.00000
    517       9.7617      0.00000
    518       9.7913      0.00000
    519       9.8075      0.00000
    520       9.8420      0.00000
    521       9.8495      0.00000
    522       9.8810      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
 12.378 -15.077   0.026  -0.066  -0.040  -0.033   0.083   0.050
-15.077  18.385  -0.033   0.084   0.051   0.042  -0.106  -0.064
  0.026  -0.033  -8.573   0.029   0.019  10.316  -0.039  -0.026
 -0.066   0.084   0.029  -8.650  -0.051  -0.039  10.420   0.068
 -0.040   0.051   0.019  -0.051  -8.595  -0.026   0.068  10.346
 -0.033   0.042  10.316  -0.039  -0.026 -12.266   0.053   0.034
  0.083  -0.106  -0.039  10.420   0.068   0.053 -12.404  -0.091
  0.050  -0.064  -0.026   0.068  10.346   0.034  -0.091 -12.306
 total augmentation occupancy for first ion, spin component:           1
  2.915   0.520  -0.097   0.251   0.154  -0.042   0.111   0.067
  0.520   0.137  -0.091   0.235   0.142  -0.022   0.061   0.037
 -0.097  -0.091   2.211  -0.044  -0.039   0.266  -0.041  -0.029
  0.251   0.235  -0.044   2.383   0.106  -0.041   0.382   0.076
  0.154   0.142  -0.039   0.106   2.249  -0.029   0.076   0.297
 -0.042  -0.022   0.266  -0.041  -0.029   0.036  -0.013  -0.008
  0.111   0.061  -0.041   0.382   0.076  -0.013   0.071   0.023
  0.067   0.037  -0.029   0.076   0.297  -0.008   0.023   0.046


------------------------ 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    0.44: real time    0.44
    STRESS:  cpu time    1.34: real time    1.34
    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  3158.96112  3158.96112  3158.96112
  Ewald  -16852.61273-16845.77206-15846.52037    -2.61959    -4.82528   -85.96101
  Hartree  5608.77945  5617.77613  6061.45858    -0.30786    -6.53208   -22.56588
  E(xc)   -4053.18777 -4053.22218 -4048.47004    -0.00083    -0.01885    -0.25515
  Local   -2018.42010 -2040.10309 -3395.44691     3.04737    10.50531    91.46238
  n-local -2179.80361 -2181.35746 -2195.65538    -0.05946     0.44230    -0.88852
  augment  1163.86625  1164.51818  1163.98710    -0.03228     0.04135     1.17608
  Kinetic 15125.63750 15135.46625 15055.53095     0.43269    -0.26629    19.29546
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total     -46.77990   -43.73311   -46.15494     0.46004    -0.65355     2.26336
  in kB     -45.74480   -42.76543   -45.13367     0.44986    -0.63909     2.21328
  external pressure =      -44.55 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
 -----------------------------------------------------------------------------------------------
   0.844E+02 -.118E+01 0.998E+02   -.101E+03 0.118E+02 -.127E+03   0.162E+02 -.106E+02 0.271E+02   -.493E-03 0.687E-04 -.237E-04
   0.839E+02 -.127E+01 0.929E+02   -.991E+02 0.125E+02 -.121E+03   0.152E+02 -.112E+02 0.278E+02   0.561E-04 -.792E-04 -.199E-04
   0.936E+02 0.649E+01 0.112E+03   -.111E+03 0.310E+01 -.139E+03   0.169E+02 -.957E+01 0.272E+02   -.198E-03 0.374E-05 -.457E-03
   -.936E+02 -.649E+01 -.112E+03   0.111E+03 -.310E+01 0.139E+03   -.169E+02 0.958E+01 -.272E+02   0.200E-03 -.615E-05 0.375E-03
   -.839E+02 0.126E+01 -.928E+02   0.991E+02 -.125E+02 0.121E+03   -.152E+02 0.112E+02 -.278E+02   -.595E-04 0.796E-04 -.497E-04
   -.845E+02 0.117E+01 -.998E+02   0.101E+03 -.117E+02 0.127E+03   -.162E+02 0.106E+02 -.271E+02   0.504E-03 -.600E-04 0.173E-03
   -.448E+02 0.769E+02 0.999E+02   0.452E+02 -.969E+02 -.127E+03   -.425E+00 0.200E+02 0.271E+02   0.183E-03 0.153E-03 0.653E-03
   -.400E+02 0.753E+02 0.912E+02   0.382E+02 -.946E+02 -.119E+03   0.175E+01 0.193E+02 0.274E+02   -.666E-04 -.139E-03 -.755E-04
   -.517E+02 0.795E+02 0.111E+03   0.533E+02 -.100E+03 -.137E+03   -.166E+01 0.207E+02 0.265E+02   0.116E-04 0.151E-05 -.156E-03
   0.517E+02 -.795E+02 -.111E+03   -.533E+02 0.100E+03 0.137E+03   0.165E+01 -.207E+02 -.265E+02   -.138E-04 0.477E-05 0.853E-04
   0.400E+02 -.753E+02 -.911E+02   -.383E+02 0.946E+02 0.119E+03   -.174E+01 -.193E+02 -.274E+02   0.699E-04 0.125E-03 0.433E-05
   0.448E+02 -.769E+02 -.100E+03   -.453E+02 0.969E+02 0.127E+03   0.437E+00 -.200E+02 -.271E+02   -.191E-03 -.161E-03 -.518E-03
   -.407E+02 -.770E+02 0.999E+02   0.577E+02 0.861E+02 -.127E+03   -.170E+02 -.906E+01 0.276E+02   0.422E-04 0.148E-03 0.340E-03
   -.430E+02 -.714E+02 0.931E+02   0.601E+02 0.794E+02 -.121E+03   -.172E+02 -.790E+01 0.279E+02   0.676E-05 0.854E-04 -.528E-04
   -.412E+02 -.824E+02 0.112E+03   0.579E+02 0.928E+02 -.139E+03   -.167E+02 -.105E+02 0.270E+02   0.654E-05 0.109E-03 -.253E-03
   0.412E+02 0.823E+02 -.112E+03   -.579E+02 -.928E+02 0.139E+03   0.167E+02 0.105E+02 -.270E+02   -.594E-05 -.102E-03 0.165E-03
   0.430E+02 0.715E+02 -.931E+02   -.601E+02 -.794E+02 0.121E+03   0.172E+02 0.790E+01 -.279E+02   -.142E-04 -.756E-04 -.126E-04
   0.407E+02 0.770E+02 -.999E+02   -.577E+02 -.861E+02 0.127E+03   0.170E+02 0.906E+01 -.276E+02   -.478E-04 -.153E-03 -.195E-03
   -.877E+02 -.303E+01 0.969E+02   0.104E+03 -.715E+01 -.124E+03   -.166E+02 0.102E+02 0.272E+02   0.200E-03 0.355E-06 0.108E-02
   -.105E+03 -.723E+01 0.106E+03   0.124E+03 -.132E+01 -.132E+03   -.186E+02 0.855E+01 0.264E+02   -.702E-04 0.132E-04 0.487E-04
   -.895E+02 -.275E+01 0.105E+03   0.107E+03 -.627E+01 -.132E+03   -.179E+02 0.898E+01 0.269E+02   0.428E-03 0.349E-04 -.168E-02
   0.895E+02 0.272E+01 -.105E+03   -.107E+03 0.630E+01 0.132E+03   0.179E+02 -.898E+01 -.269E+02   -.434E-03 -.363E-04 0.170E-02
   0.105E+03 0.724E+01 -.106E+03   -.124E+03 0.131E+01 0.132E+03   0.186E+02 -.855E+01 -.264E+02   0.695E-04 -.976E-05 -.488E-04
   0.877E+02 0.304E+01 -.969E+02   -.104E+03 0.714E+01 0.124E+03   0.166E+02 -.102E+02 -.272E+02   -.187E-03 0.401E-05 -.110E-02
   0.423E+02 -.740E+02 0.912E+02   -.407E+02 0.929E+02 -.119E+03   -.157E+01 -.189E+02 0.273E+02   0.196E-04 0.247E-04 0.139E-02
   0.591E+02 -.845E+02 0.106E+03   -.601E+02 0.104E+03 -.133E+03   0.103E+01 -.199E+02 0.269E+02   0.666E-04 0.873E-04 0.107E-03
   0.481E+02 -.773E+02 0.108E+03   -.472E+02 0.962E+02 -.135E+03   -.952E+00 -.188E+02 0.275E+02   -.109E-03 -.135E-03 -.830E-03
   -.481E+02 0.773E+02 -.108E+03   0.472E+02 -.962E+02 0.135E+03   0.956E+00 0.188E+02 -.275E+02   0.116E-03 0.121E-03 0.860E-03
   -.591E+02 0.845E+02 -.106E+03   0.601E+02 -.104E+03 0.133E+03   -.103E+01 0.199E+02 -.269E+02   -.731E-04 -.962E-04 -.105E-03
   -.422E+02 0.740E+02 -.912E+02   0.407E+02 -.929E+02 0.118E+03   0.157E+01 0.189E+02 -.273E+02   -.282E-04 -.162E-04 -.142E-02
   0.454E+02 0.763E+02 0.898E+02   -.632E+02 -.851E+02 -.116E+03   0.179E+02 0.875E+01 0.266E+02   -.762E-04 -.105E-03 0.115E-02
   0.463E+02 0.953E+02 0.105E+03   -.634E+02 -.107E+03 -.131E+03   0.171E+02 0.113E+02 0.264E+02   0.801E-04 -.144E-04 0.113E-03
   0.414E+02 0.824E+02 0.108E+03   -.584E+02 -.932E+02 -.135E+03   0.170E+02 0.108E+02 0.268E+02   -.431E-05 -.234E-03 -.126E-02
   -.414E+02 -.824E+02 -.108E+03   0.584E+02 0.932E+02 0.135E+03   -.171E+02 -.108E+02 -.268E+02   0.255E-05 0.246E-03 0.129E-02
   -.463E+02 -.953E+02 -.105E+03   0.634E+02 0.107E+03 0.131E+03   -.171E+02 -.113E+02 -.264E+02   -.791E-04 0.172E-04 -.115E-03
   -.454E+02 -.763E+02 -.898E+02   0.632E+02 0.851E+02 0.116E+03   -.179E+02 -.875E+01 -.266E+02   0.674E-04 0.102E-03 -.116E-02
   -.616E+02 -.289E+02 -.266E+01   0.875E+02 0.483E+02 0.278E+01   -.260E+02 -.193E+02 -.949E-01   -.330E-03 -.384E-03 0.976E-03
   -.642E+02 -.218E+02 -.438E+01   0.901E+02 0.407E+02 0.373E+01   -.259E+02 -.188E+02 0.655E+00   -.590E-05 0.241E-04 -.132E-03
   -.652E+02 -.257E+02 0.106E+02   0.910E+02 0.453E+02 -.105E+02   -.257E+02 -.195E+02 -.174E+00   -.212E-03 -.144E-03 -.915E-03
   0.652E+02 0.257E+02 -.107E+02   -.909E+02 -.452E+02 0.105E+02   0.257E+02 0.195E+02 0.168E+00   0.205E-03 0.140E-03 0.847E-03
   0.642E+02 0.218E+02 0.441E+01   -.901E+02 -.406E+02 -.376E+01   0.259E+02 0.188E+02 -.653E+00   0.152E-04 -.168E-04 0.977E-04
   0.615E+02 0.289E+02 0.264E+01   -.875E+02 -.483E+02 -.276E+01   0.260E+02 0.193E+02 0.969E-01   0.329E-03 0.377E-03 -.876E-03
   0.538E+02 -.433E+02 -.595E+01   -.836E+02 0.555E+02 0.629E+01   0.299E+02 -.122E+02 -.338E+00   0.546E-04 0.693E-04 0.101E-02
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 -----------------------------------------------------------------------------------------------
   0.657E-01 0.637E-02 0.149E-01   0.297E-12 -.108E-13 0.298E-12   -.651E-01 -.665E-02 -.139E-01   0.198E-04 0.174E-04 0.187E-05
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      2.88273      0.71790      0.45361        -0.060527     -0.002137      0.013767
      2.95511      0.75207      7.35026         0.005680      0.000921     -0.007582
      2.87888      0.70127     14.29131        -0.060325      0.010713      0.009693
      1.89829      7.57092      6.44327         0.060711     -0.010180     -0.006906
      1.82297      7.52056     13.38434        -0.005718     -0.000413      0.005383
      1.89475      7.55463     20.28077         0.063437      0.000553     -0.007967
      7.53641      2.10673      0.48503        -0.000841     -0.009988      0.041559
      7.44238      2.16435      7.36914         0.001431     -0.004737      0.011241
      7.59496      2.08665     14.33082        -0.012813      0.050966     -0.012036
     -2.81716      6.18577      6.40374         0.011116     -0.050870      0.012539
     -2.66472      6.10815     13.36542        -0.000986      0.004258     -0.011741
     -2.75955      6.16585     20.24936         0.001717      0.010083     -0.039613
      3.93275      5.40047      0.46126        -0.035281      0.013120      0.023236
      3.93300      5.34731      7.36431        -0.005842      0.006915     -0.008519
      3.93360      5.47000     14.30992        -0.015917     -0.001175     -0.026181
      0.84398      2.80222      6.42465         0.017198      0.001876      0.025050
      0.84476      2.92507     13.37028         0.005896     -0.006004      0.007134
      0.84457      2.87197     20.27331         0.033490     -0.013829     -0.022090
      1.87319      7.55666      3.93392        -0.036386      0.021302      0.039684
      2.00060      7.63063     10.89187         0.001276      0.003069     -0.003790
      1.95466      7.61078     17.77933        -0.033269     -0.043089     -0.017565
      2.82208      0.66121      2.95500         0.032958      0.043147      0.020587
      2.77700      0.64173      9.84260        -0.000266     -0.003549      0.003650
      2.90463      0.71586     16.80088         0.037137     -0.020949     -0.043425
     -2.67718      6.09142      3.90840         0.001224      0.029092      0.008271
     -2.77566      6.15792     10.86702         0.000317     -0.003284     -0.000214
     -2.69413      6.11760     17.73951        -0.050146      0.055800      0.023737
      7.47128      2.15493      2.99499         0.050843     -0.057864     -0.021914
      7.55374      2.11447      9.86754         0.000040      0.003981     -0.001313
      7.45465      2.18096     16.82621        -0.002487     -0.028133     -0.010965
      0.80554      2.87651      3.92805         0.038877     -0.003642      0.029224
      0.81980      2.76037     10.87329         0.003859     -0.002717     -0.000502
      0.81703      2.78254     17.76982         0.011902     -0.018445     -0.044454
      3.96036      5.48994      2.96461        -0.010518      0.019522      0.048912
      3.95798      5.51223      9.86127        -0.004714      0.003221     -0.000226
      3.97188      5.39564     16.80661        -0.040313      0.002608     -0.032007
     -0.83840      4.01242      1.73104        -0.035448      0.051488      0.021820
     -0.83812      4.02032      8.61730         0.002671      0.001818      0.007561
     -0.84804      4.03720     15.56260        -0.011699      0.018564     -0.033974
      5.62547      4.23516      5.17211         0.014943     -0.015212      0.033806
      5.61601      4.25216     12.11717        -0.002158     -0.001947     -0.007567
      5.61576      4.25986     19.00346         0.037214     -0.051444     -0.021528
      1.70467      5.50947      1.74299         0.054473     -0.002637      0.000459
      1.70922      5.52992      8.64584         0.012015      0.004227     -0.002387
      1.70949      5.52205     15.58454         0.012328      0.004815     -0.017172
      3.06808      2.75031      5.14988        -0.014283     -0.004157      0.017550
      3.06850      2.74256     12.08875        -0.011183     -0.004254      0.001989
      3.07269      2.76305     18.99162        -0.055644      0.002785     -0.000043
     -0.85199      6.98966      1.69873        -0.071646      0.020807      0.022386
     -0.87877      6.98246      8.60776         0.006891      0.002403     -0.000784
     -0.84498      6.99879     15.53869        -0.004110     -0.027605      0.023532
      5.62257      1.27379      5.19596         0.004079      0.023106     -0.023890
      5.65653      1.29002     12.12675        -0.006167     -0.002941      0.000917
      5.62923      1.28267     19.03559         0.072643     -0.023472     -0.020650
      5.00822      1.03483      1.75141         0.026840     -0.020620     -0.030733
      5.02232      1.01562      8.73541        -0.004207     -0.011242     -0.005261
      5.04234      1.03661     15.52469         0.009040      0.002285      0.046367
     -0.26487      7.23576      5.20946        -0.008401     -0.000058     -0.046622
     -0.24444      7.25688     11.99951         0.002854      0.009756      0.004523
     -0.23111      7.23750     18.98345        -0.025181      0.020833      0.032660
      6.15134      3.83118      1.67929        -0.005435     -0.012505      0.062259
      6.15226      3.85391      8.69146        -0.005443      0.006135      0.006419
      6.14906      3.82429     15.47862         0.006739      0.006032     -0.059770
     -1.37155      4.44817      5.25590        -0.005814     -0.008081      0.059244
     -1.37432      4.41851     12.04336         0.004774     -0.005326     -0.006822
     -1.37398      4.44155     19.05536         0.007022      0.010891     -0.062144
      3.17373      3.41074      1.78193        -0.013893     -0.035252      0.008851
      3.14514      3.40332      8.72890        -0.001970     -0.003256      0.003476
      3.15703      3.40436     15.53238        -0.014895     -0.030841     -0.019521
      1.62036      4.86793      5.20200         0.015521      0.030735      0.019863
      1.63272      4.86922     12.00585         0.001174      0.003057     -0.004048
      1.60363      4.86159     18.95271         0.013033      0.039394     -0.008513
      0.03899     -0.00596      1.60864        -0.003976      0.036286     -0.066282
      9.54534      0.00288      8.26721        -0.008257      0.002863      0.003148
     -4.75260      8.25955     15.79556        -0.031213      0.012974      0.053362
      9.53008      0.01270      4.93927         0.031223     -0.012819     -0.058024
     -4.76752      8.26960     12.46713         0.007906     -0.002977     -0.003474
     -0.03802      0.00613     19.12544        -0.004302     -0.036378      0.085139
      1.20042      2.12738      1.76188         0.015650      0.031775      0.007035
      1.18297      2.04384      8.64470        -0.001852      0.001478     -0.000276
      1.20365      2.06674     15.53672        -0.020441      0.011900      0.009595
      3.57383      6.20550      5.19786         0.019852     -0.011612     -0.009316
      3.59476      6.22867     12.08992         0.002357     -0.001661      0.000240
      3.57685      6.14488     18.97256        -0.014606     -0.032226     -0.007408
      2.39147      8.27085      1.73986        -0.042796      0.007691      0.034967
      7.18545      0.00658      8.65562         0.000687      0.004855     -0.004013
      2.39535      8.25937     15.55900        -0.004730      0.030283     -0.035761
      2.38214      0.01310      5.17561         0.004802     -0.030391      0.036508
     -2.40763      8.26588     12.07896        -0.000636     -0.004843      0.003669
      2.38561      0.00161     18.99475         0.043127     -0.007867     -0.034506
     -3.56226      6.16383      1.75878         0.002484     -0.000235     -0.028036
      5.95168      6.23284      8.64160         0.000121     -0.000179      0.002339
     -3.56704      6.18633     15.52981        -0.007922     -0.006632      0.023359
      8.34453      2.08602      5.20468         0.007923      0.006996     -0.022741
     -1.17393      2.03962     12.09304         0.000193      0.000269     -0.002443
     -1.21269      2.10900     18.97571        -0.002216     -0.000343      0.027165
      0.02917      5.52260      6.92772        -0.003622     -0.004390     -0.006996
      0.02398      5.52125     13.81201        -0.007413     -0.008530     -0.003305
      0.03313      5.51377      0.00913        -0.005208     -0.003555     -0.008828
      4.75374      2.75113      6.92267         0.007107      0.008592      0.003591
      4.74856      2.74998     13.80681         0.003222      0.004362      0.006471
      4.74424      2.75854     20.72547         0.005035      0.003594      0.008309
      4.82057      2.75112      3.47390        -0.029682     -0.020038     -0.019520
      4.79938      2.76569     10.40367         0.003630      0.002093     -0.003020
      4.79717      2.74986     17.27395         0.010089      0.014281      0.015344
     -0.01997      5.52246      3.46049        -0.009897     -0.014394     -0.014647
     -0.02154      5.50680     10.33094        -0.003828     -0.001844      0.003514
     -0.04300      5.52155     17.26076         0.029652      0.020143      0.018666
      3.65840      0.24553      1.71660         0.117267     -0.024799     -0.001341
      3.66723      0.24405      8.63380         0.001941      0.012447      0.005987
      3.68952      0.25551     15.54065        -0.028594      0.000967      0.034878
      1.08794      8.01695      5.19387         0.027570      0.000301     -0.033611
      1.11065      8.02843     12.10080        -0.003223     -0.011117     -0.003654
      1.11881      8.02673     19.01809        -0.121633      0.029326     -0.010446
      7.50176      3.04691      1.72056         0.047291     -0.024182     -0.092127
      7.49650      3.06044      8.63586        -0.004550     -0.012758     -0.015391
      7.50699      3.05371     15.54143        -0.016059     -0.032291      0.070057
     -2.72948      5.21870      5.19312         0.014741      0.030515     -0.067160
     -2.71857      5.21202     12.09871         0.003501      0.011735      0.017261
     -2.72449      5.22555     19.01400        -0.052072      0.027318      0.088602
      3.15927      4.97337      1.73900         0.007299     -0.030063     -0.084698
      3.15356      4.96376      8.65060        -0.000220     -0.001767      0.004971
      3.15462      4.96591     15.55571         0.068115      0.010129      0.058454
      1.62286      3.30637      5.17878        -0.066370     -0.010563     -0.055632
      1.62419      3.30878     12.08398         0.001149      0.000371     -0.001908
      1.61804      3.29906     18.99564        -0.005405      0.026353      0.078562
      9.53562      0.02126      3.95823         0.027286     -0.010086      0.064600
     -4.76112      8.26548     13.44513        -0.006828      0.002171      0.003508
      9.16279     -0.01111     20.03997         0.004680     -0.026025     -0.128390
      0.38871      0.01131      0.69395         0.002908      0.025959      0.110218
      9.53898      0.00695      7.28920         0.006759     -0.002106     -0.003098
     -4.75824      8.25091     16.77652        -0.027453      0.010220     -0.060382
 -----------------------------------------------------------------------------------
    total drift:                                0.000586     -0.000269      0.001085


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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -934.57232497 eV

  energy  without entropy=     -934.57232497  energy(sigma->0) =     -934.57232497
 
 d Force = 0.2901695E-02[ 0.622E-03, 0.518E-02]  d Energy = 0.2962073E-02-0.604E-04
 d Force = 0.1095393E+01[ 0.107E+01, 0.112E+01]  d Ewald  = 0.1095420E+01-0.274E-04


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


    POTLOK:  cpu time    0.04: real time    0.04


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


 stress matrix after NEB project (eV)
    -46.77990      0.46004      2.26336
      0.46004    -43.73311     -0.65355
      2.26336     -0.65355    -46.15494
  FORCES: max atom, RMS     0.131085    0.049337
  FORCE total and by dimension    0.566840    0.128390
  Stress total and by dimension   79.011047   46.779898


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


    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   :      61331.09 KBytes
  max/ min on nodes  :       5751.20       4785.20

    ORTHCH:  cpu time    0.25: real time    0.25
     LOOP+:  cpu time   14.36: real time   14.43


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


    POTLOK:  cpu time    0.03: real time    0.03
    SETDIJ:  cpu time    0.01: real time    0.01
     EDDAV:  cpu time    1.76: real time    1.76
       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    1.84: real time    1.85

 eigenvalue-minimisations  :  4212
 total energy-change (2. order) :-0.1719887E-02  (-0.1446208E+00)
 number of electron     863.9999986 magnetization 
 augmentation part      122.8595284 magnetization 

 Broyden mixing:
  rms(total) = 0.35724E-01    rms(broyden)= 0.35626E-01
  rms(prec ) = 0.36149E-01
  weight for this iteration     100.00

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      3158.96111844
  Ewald energy   TEWEN  =    -49543.83706475
  -Hartree energ DENC   =    -17288.19707602
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      3631.57974057
  PAW double counting   =    101735.97827147  -101732.20844668
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -8039.53687165
  atomic energy  EATOM  =     67142.68628395
  ---------------------------------------------------
  free energy    TOTEN  =      -934.57404465 eV

  energy without entropy =     -934.57404465  energy(sigma->0) =     -934.57404465


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




----------------------------------------- Iteration   14(   2)  ---------------------------------------


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

 eigenvalue-minimisations  :  4176
 total energy-change (2. order) :-0.3461001E-02  (-0.4022617E-02)
 number of electron     863.9999986 magnetization 
 augmentation part      122.8594517 magnetization 

 Broyden mixing:
  rms(total) = 0.11988E-01    rms(broyden)= 0.11949E-01
  rms(prec ) = 0.12642E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.0406
  1.0406

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      3158.96111844
  Ewald energy   TEWEN  =    -49543.83706475
  -Hartree energ DENC   =    -17288.32517748
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      3631.59061384
  PAW double counting   =    101740.09313624  -101736.32740121
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -8039.41901469
  atomic energy  EATOM  =     67142.68628395
  ---------------------------------------------------
  free energy    TOTEN  =      -934.57750565 eV

  energy without entropy =     -934.57750565  energy(sigma->0) =     -934.57750565


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




----------------------------------------- Iteration   14(   3)  ---------------------------------------


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

 eigenvalue-minimisations  :  5041
 total energy-change (2. order) : 0.3876729E-03  (-0.1331785E-03)
 number of electron     863.9999986 magnetization 
 augmentation part      122.8592617 magnetization 

 Broyden mixing:
  rms(total) = 0.68519E-02    rms(broyden)= 0.68451E-02
  rms(prec ) = 0.72611E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.5752
  1.0248  2.1256

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      3158.96111844
  Ewald energy   TEWEN  =    -49543.83706475
  -Hartree energ DENC   =    -17288.35813250
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      3631.59371676
  PAW double counting   =    101741.47465771  -101737.71160931
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -8039.38608828
  atomic energy  EATOM  =     67142.68628395
  ---------------------------------------------------
  free energy    TOTEN  =      -934.57711798 eV

  energy without entropy =     -934.57711798  energy(sigma->0) =     -934.57711798


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




----------------------------------------- Iteration   14(   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  :  4460
 total energy-change (2. order) : 0.8661624E-04  (-0.6915602E-04)
 number of electron     863.9999986 magnetization 
 augmentation part      122.8593060 magnetization 

 Broyden mixing:
  rms(total) = 0.19004E-02    rms(broyden)= 0.18964E-02
  rms(prec ) = 0.20268E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.4046
  2.1628  1.0255  1.0255

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      3158.96111844
  Ewald energy   TEWEN  =    -49543.83706475
  -Hartree energ DENC   =    -17288.35506046
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      3631.59418656
  PAW double counting   =    101742.80435991  -101739.04295015
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -8039.38790486
  atomic energy  EATOM  =     67142.68628395
  ---------------------------------------------------
  free energy    TOTEN  =      -934.57703136 eV

  energy without entropy =     -934.57703136  energy(sigma->0) =     -934.57703136


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




----------------------------------------- Iteration   14(   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    1.20: real time    1.20
    ORTHCH:  cpu time    0.19: real time    0.19
       DOS:  cpu time    0.00: real time    0.00
    CHARGE:  cpu time    0.04: real time    0.04
    MIXING:  cpu time    0.00: real time    0.00
    --------------------------------------------
      LOOP:  cpu time    1.81: real time    1.82

 eigenvalue-minimisations  :  6783
 total energy-change (2. order) : 0.9511743E-05  (-0.7489093E-05)
 number of electron     863.9999986 magnetization 
 augmentation part      122.8592101 magnetization 

 Broyden mixing:
  rms(total) = 0.98084E-03    rms(broyden)= 0.98028E-03
  rms(prec ) = 0.10440E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.4097
  2.3175  0.8963  1.2126  1.2126

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      3158.96111844
  Ewald energy   TEWEN  =    -49543.83706475
  -Hartree energ DENC   =    -17288.35859045
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      3631.59460084
  PAW double counting   =    101742.97435725  -101739.21294321
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -8039.38478392
  atomic energy  EATOM  =     67142.68628395
  ---------------------------------------------------
  free energy    TOTEN  =      -934.57702185 eV

  energy without entropy =     -934.57702185  energy(sigma->0) =     -934.57702185


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




----------------------------------------- Iteration   14(   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    1.17: real time    1.18
    ORTHCH:  cpu time    0.12: real time    0.12
       DOS:  cpu time    0.00: real time    0.00
    CHARGE:  cpu time    0.04: real time    0.04
    MIXING:  cpu time    0.00: real time    0.00
    --------------------------------------------
      LOOP:  cpu time    1.72: real time    1.72

 eigenvalue-minimisations  :  6327
 total energy-change (2. order) :-0.7762283E-06  (-0.2438041E-05)
 number of electron     863.9999986 magnetization 
 augmentation part      122.8591636 magnetization 

 Broyden mixing:
  rms(total) = 0.42454E-03    rms(broyden)= 0.42429E-03
  rms(prec ) = 0.46365E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.4350
  2.4174  1.0629  1.0629  1.3159  1.3159

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      3158.96111844
  Ewald energy   TEWEN  =    -49543.83706475
  -Hartree energ DENC   =    -17288.35624662
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      3631.59454069
  PAW double counting   =    101743.08145346  -101739.31963547
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -8039.38747233
  atomic energy  EATOM  =     67142.68628395
  ---------------------------------------------------
  free energy    TOTEN  =      -934.57702263 eV

  energy without entropy =     -934.57702263  energy(sigma->0) =     -934.57702263


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




----------------------------------------- Iteration   14(   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    0.70: real time    0.70
    ORTHCH:  cpu time    0.12: real time    0.12
       DOS:  cpu time    0.00: real time    0.00
    --------------------------------------------
      LOOP:  cpu time    1.20: real time    1.21

 eigenvalue-minimisations  :  3683
 total energy-change (2. order) :-0.4720059E-06  (-0.8468795E-06)
 number of electron     863.9999986 magnetization 
 augmentation part      122.8591636 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      3158.96111844
  Ewald energy   TEWEN  =    -49543.83706475
  -Hartree energ DENC   =    -17288.35459723
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      3631.59445452
  PAW double counting   =    101743.06980546  -101739.30751567
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -8039.38950782
  atomic energy  EATOM  =     67142.68628395
  ---------------------------------------------------
  free energy    TOTEN  =      -934.57702310 eV

  energy without entropy =     -934.57702310  energy(sigma->0) =     -934.57702310


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




 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 -71.5194       2 -71.4619       3 -71.5037       4 -71.5032       5 -71.4623
       6 -71.5195       7 -71.5040       8 -71.4710       9 -71.4822      10 -71.4816
      11 -71.4714      12 -71.5038      13 -71.4784      14 -71.4536      15 -71.4926
      16 -71.4922      17 -71.4537      18 -71.4787      19 -71.4783      20 -71.4813
      21 -71.4706      22 -71.4703      23 -71.4812      24 -71.4791      25 -71.4849
      26 -71.4916      27 -71.5506      28 -71.5503      29 -71.4915      30 -71.4857
      31 -71.5018      32 -71.4906      33 -71.5177      34 -71.5172      35 -71.4907
      36 -71.5024      37 -71.7399      38 -71.7311      39 -71.6989      40 -71.6990
      41 -71.7314      42 -71.7401      43 -71.7345      44 -71.7332      45 -71.7011
      46 -71.7008      47 -71.7333      48 -71.7349      49 -71.7125      50 -71.7286
      51 -71.7071      52 -71.7071      53 -71.7289      54 -71.7129      55 -71.6871
      56 -71.6940      57 -71.6923      58 -71.6920      59 -71.6940      60 -71.6871
      61 -71.7529      62 -71.6938      63 -71.6901      64 -71.6893      65 -71.6942
      66 -71.7532      67 -71.7228      68 -71.6904      69 -71.7016      70 -71.7012
      71 -71.6905      72 -71.7229      73 -71.3559      74 -71.0890      75 -71.1572
      76 -71.1569      77 -71.0894      78 -71.3568      79 -44.6579      80 -44.5844
      81 -44.6205      82 -44.6201      83 -44.5846      84 -44.6585      85 -44.7207
      86 -44.6016      87 -44.6221      88 -44.6218      89 -44.6016      90 -44.7213
      91 -44.6082      92 -44.5914      93 -44.6142      94 -44.6139      95 -44.5915
      96 -44.6087      97 -44.7922      98 -44.9485      99 -44.8720     100 -44.9486
     101 -44.7925     102 -44.8725     103 -44.8303     104 -44.8641     105 -44.9018
     106 -44.9012     107 -44.8643     108 -44.8306     109 -86.5429     110 -86.5398
     111 -86.5392     112 -86.5389     113 -86.5402     114 -86.5430     115 -86.5879
     116 -86.5422     117 -86.5366     118 -86.5359     119 -86.5426     120 -86.5881
     121 -86.5583     122 -86.5389     123 -86.5449     124 -86.5446     125 -86.5390
     126 -86.5585     127 -35.8183     128 -35.7676     129 -36.3190     130 -36.3169
     131 -35.7670     132 -35.8179
 
 
 
 E-fermi :   2.0628     XC(G=0): -10.0061     alpha+bet :-11.5698


 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -36.0555      2.00000
      2     -36.0554      2.00000
      3     -36.0161      2.00000
      4     -36.0156      2.00000
      5     -35.9876      2.00000
      6     -35.9872      2.00000
      7     -35.9855      2.00000
      8     -35.9853      2.00000
      9     -35.9486      2.00000
     10     -35.9485      2.00000
     11     -35.9148      2.00000
     12     -35.9145      2.00000
     13     -35.8401      2.00000
     14     -35.8395      2.00000
     15     -35.7855      2.00000
     16     -35.7848      2.00000
     17     -35.7457      2.00000
     18     -35.7453      2.00000
     19     -35.7433      2.00000
     20     -35.7430      2.00000
     21     -35.7393      2.00000
     22     -35.7389      2.00000
     23     -35.7388      2.00000
     24     -35.7384      2.00000
     25     -35.7252      2.00000
     26     -35.7246      2.00000
     27     -35.7143      2.00000
     28     -35.7142      2.00000
     29     -35.7084      2.00000
     30     -35.7078      2.00000
     31     -18.3159      2.00000
     32     -18.2972      2.00000
     33     -18.2919      2.00000
     34     -18.2771      2.00000
     35     -18.2667      2.00000
     36     -18.2543      2.00000
     37     -18.2523      2.00000
     38     -18.2477      2.00000
     39     -18.2462      2.00000
     40     -18.2244      2.00000
     41     -18.2195      2.00000
     42     -18.1693      2.00000
     43     -18.1647      2.00000
     44     -18.1563      2.00000
     45     -18.1496      2.00000
     46     -18.1492      2.00000
     47     -18.0708      2.00000
     48     -18.0626      2.00000
     49     -17.5616      2.00000
     50     -17.4482      2.00000
     51     -17.4422      2.00000
     52     -17.3025      2.00000
     53     -17.2926      2.00000
     54     -17.2733      2.00000
     55     -17.2412      2.00000
     56     -17.2392      2.00000
     57     -17.2321      2.00000
     58     -17.2302      2.00000
     59     -17.2280      2.00000
     60     -17.2270      2.00000
     61     -17.2161      2.00000
     62     -17.1888      2.00000
     63     -17.1825      2.00000
     64     -17.1764      2.00000
     65     -17.1753      2.00000
     66     -17.1710      2.00000
     67     -17.1622      2.00000
     68     -17.1480      2.00000
     69     -17.1299      2.00000
     70     -17.1141      2.00000
     71     -17.1045      2.00000
     72     -17.1017      2.00000
     73     -17.0872      2.00000
     74     -17.0871      2.00000
     75     -17.0796      2.00000
     76     -17.0790      2.00000
     77     -17.0769      2.00000
     78     -17.0712      2.00000
     79     -17.0690      2.00000
     80     -17.0521      2.00000
     81     -17.0507      2.00000
     82     -17.0435      2.00000
     83     -17.0413      2.00000
     84     -17.0371      2.00000
     85     -17.0359      2.00000
     86     -17.0306      2.00000
     87     -17.0267      2.00000
     88     -17.0051      2.00000
     89     -16.9913      2.00000
     90     -16.9668      2.00000
     91     -16.9586      2.00000
     92     -16.9498      2.00000
     93     -16.9353      2.00000
     94     -16.9321      2.00000
     95     -16.9233      2.00000
     96     -16.9203      2.00000
     97     -16.9097      2.00000
     98     -16.8958      2.00000
     99     -16.8914      2.00000
    100     -16.8895      2.00000
    101     -16.8863      2.00000
    102     -16.8835      2.00000
    103     -16.8822      2.00000
    104     -16.8760      2.00000
    105     -16.8741      2.00000
    106     -16.8699      2.00000
    107     -16.8618      2.00000
    108     -16.8612      2.00000
    109     -16.8532      2.00000
    110     -16.8505      2.00000
    111     -16.8495      2.00000
    112     -16.8450      2.00000
    113     -16.8426      2.00000
    114     -16.8398      2.00000
    115     -16.8342      2.00000
    116     -16.8052      2.00000
    117     -16.8026      2.00000
    118     -16.7903      2.00000
    119     -16.7827      2.00000
    120     -16.7755      2.00000
    121     -16.7715      2.00000
    122     -16.7362      2.00000
    123     -16.7320      2.00000
    124     -16.7036      2.00000
    125     -16.6944      2.00000
    126     -16.6927      2.00000
    127     -16.6829      2.00000
    128     -16.6823      2.00000
    129     -16.6813      2.00000
    130     -16.6746      2.00000
    131     -16.6435      2.00000
    132     -16.6434      2.00000
    133     -16.6389      2.00000
    134     -16.6279      2.00000
    135     -16.6156      2.00000
    136     -16.6091      2.00000
    137     -16.5964      2.00000
    138     -16.5917      2.00000
    139     -15.5849      2.00000
    140     -15.4424      2.00000
    141     -15.4404      2.00000
    142     -15.4342      2.00000
    143     -15.4211      2.00000
    144     -15.3881      2.00000
    145     -15.3785      2.00000
    146     -15.3763      2.00000
    147     -15.3739      2.00000
    148     -15.3527      2.00000
    149     -15.3508      2.00000
    150     -15.3474      2.00000
    151     -15.3219      2.00000
    152     -15.3172      2.00000
    153     -15.3116      2.00000
    154     -15.3058      2.00000
    155     -15.2744      2.00000
    156     -15.2412      2.00000
    157     -15.2405      2.00000
    158     -15.2300      2.00000
    159     -15.2286      2.00000
    160     -15.2212      2.00000
    161     -15.2198      2.00000
    162     -15.2026      2.00000
    163     -15.2022      2.00000
    164     -15.1873      2.00000
    165     -15.1868      2.00000
    166     -15.1863      2.00000
    167     -15.1837      2.00000
    168     -15.1778      2.00000
    169     -15.1721      2.00000
    170     -15.1679      2.00000
    171     -15.1659      2.00000
    172     -15.1611      2.00000
    173     -15.1423      2.00000
    174     -15.1379      2.00000
    175     -15.1101      2.00000
    176     -15.1042      2.00000
    177     -15.0891      2.00000
    178     -15.0847      2.00000
    179     -15.0825      2.00000
    180     -15.0802      2.00000
    181     -15.0794      2.00000
    182     -15.0565      2.00000
    183     -15.0533      2.00000
    184     -15.0410      2.00000
    185     -15.0356      2.00000
    186     -15.0337      2.00000
    187     -15.0331      2.00000
    188     -15.0255      2.00000
    189     -15.0093      2.00000
    190     -14.9795      2.00000
    191     -14.9494      2.00000
    192     -14.9474      2.00000
    193     -14.9305      2.00000
    194     -14.8257      2.00000
    195     -14.7491      2.00000
    196     -14.7299      2.00000
    197     -14.6565      2.00000
    198     -14.6431      2.00000
    199      -5.3254      2.00000
    200      -5.1810      2.00000
    201      -5.1749      2.00000
    202      -5.0005      2.00000
    203      -4.9917      2.00000
    204      -4.9337      2.00000
    205      -4.9241      2.00000
    206      -4.9096      2.00000
    207      -4.9014      2.00000
    208      -4.9012      2.00000
    209      -4.8973      2.00000
    210      -4.8520      2.00000
    211      -4.8412      2.00000
    212      -4.8265      2.00000
    213      -4.8198      2.00000
    214      -4.8174      2.00000
    215      -4.8147      2.00000
    216      -4.8145      2.00000
    217      -3.3780      2.00000
    218      -3.1306      2.00000
    219      -3.0769      2.00000
    220      -3.0731      2.00000
    221      -3.0262      2.00000
    222      -3.0207      2.00000
    223      -3.0163      2.00000
    224      -3.0155      2.00000
    225      -3.0005      2.00000
    226      -2.9910      2.00000
    227      -2.9891      2.00000
    228      -2.9820      2.00000
    229      -2.9787      2.00000
    230      -2.9693      2.00000
    231      -2.9638      2.00000
    232      -2.9295      2.00000
    233      -2.9285      2.00000
    234      -2.9262      2.00000
    235      -2.8651      2.00000
    236      -2.8449      2.00000
    237      -2.8210      2.00000
    238      -2.7798      2.00000
    239      -2.7690      2.00000
    240      -2.7491      2.00000
    241      -2.7474      2.00000
    242      -2.7181      2.00000
    243      -2.6903      2.00000
    244      -2.6548      2.00000
    245      -2.6464      2.00000
    246      -2.6421      2.00000
    247      -2.6412      2.00000
    248      -2.6296      2.00000
    249      -2.6086      2.00000
    250      -2.6021      2.00000
    251      -2.5713      2.00000
    252      -2.5553      2.00000
    253      -2.5487      2.00000
    254      -2.5459      2.00000
    255      -2.5457      2.00000
    256      -2.5444      2.00000
    257      -2.4805      2.00000
    258      -2.4797      2.00000
    259      -2.4673      2.00000
    260      -2.4603      2.00000
    261      -2.4597      2.00000
    262      -2.4580      2.00000
    263      -2.4347      2.00000
    264      -2.4306      2.00000
    265      -2.4177      2.00000
    266      -2.4158      2.00000
    267      -2.4148      2.00000
    268      -2.4146      2.00000
    269      -2.4080      2.00000
    270      -2.3555      2.00000
    271      -2.3344      2.00000
    272      -2.3282      2.00000
    273      -2.3189      2.00000
    274      -2.1467      2.00000
    275      -1.8797      2.00000
    276      -1.7450      2.00000
    277      -1.1019      2.00000
    278      -1.0857      2.00000
    279      -1.0816      2.00000
    280      -1.0616      2.00000
    281      -1.0433      2.00000
    282      -1.0094      2.00000
    283      -0.8768      2.00000
    284      -0.8687      2.00000
    285      -0.8676      2.00000
    286      -0.8647      2.00000
    287      -0.7888      2.00000
    288      -0.7865      2.00000
    289      -0.7391      2.00000
    290      -0.7363      2.00000
    291      -0.7153      2.00000
    292      -0.6866      2.00000
    293      -0.6818      2.00000
    294      -0.6795      2.00000
    295      -0.6738      2.00000
    296      -0.6675      2.00000
    297      -0.6591      2.00000
    298      -0.6115      2.00000
    299      -0.5291      2.00000
    300      -0.5154      2.00000
    301      -0.5113      2.00000
    302      -0.5109      2.00000
    303      -0.5036      2.00000
    304      -0.4929      2.00000
    305      -0.4916      2.00000
    306      -0.4629      2.00000
    307      -0.4621      2.00000
    308      -0.4610      2.00000
    309      -0.4585      2.00000
    310      -0.4488      2.00000
    311      -0.4385      2.00000
    312      -0.4014      2.00000
    313      -0.3967      2.00000
    314      -0.3835      2.00000
    315      -0.3692      2.00000
    316      -0.3655      2.00000
    317      -0.3537      2.00000
    318      -0.3461      2.00000
    319      -0.3426      2.00000
    320      -0.3313      2.00000
    321      -0.3187      2.00000
    322      -0.3098      2.00000
    323      -0.2985      2.00000
    324      -0.2710      2.00000
    325      -0.2684      2.00000
    326      -0.2660      2.00000
    327      -0.2588      2.00000
    328      -0.2433      2.00000
    329      -0.0616      2.00000
    330      -0.0521      2.00000
    331       0.0151      2.00000
    332       0.0196      2.00000
    333       0.0407      2.00000
    334       0.0454      2.00000
    335       0.0469      2.00000
    336       0.0498      2.00000
    337       0.0572      2.00000
    338       0.0958      2.00000
    339       0.1062      2.00000
    340       0.1174      2.00000
    341       0.1209      2.00000
    342       0.1316      2.00000
    343       0.1436      2.00000
    344       0.1789      2.00000
    345       0.1831      2.00000
    346       0.1865      2.00000
    347       0.1959      2.00000
    348       0.1984      2.00000
    349       0.2032      2.00000
    350       0.2052      2.00000
    351       0.2342      2.00000
    352       0.2429      2.00000
    353       0.2619      2.00000
    354       0.2652      2.00000
    355       0.2736      2.00000
    356       0.2773      2.00000
    357       0.2892      2.00000
    358       0.3058      2.00000
    359       0.3711      2.00000
    360       0.3872      2.00000
    361       0.4008      2.00000
    362       0.4034      2.00000
    363       0.4190      2.00000
    364       0.4587      2.00000
    365       0.4681      2.00000
    366       0.6858      2.00000
    367       0.8669      2.00000
    368       0.8704      2.00000
    369       0.9095      2.00000
    370       0.9285      2.00000
    371       0.9461      2.00000
    372       0.9618      2.00000
    373       0.9658      2.00000
    374       0.9702      2.00000
    375       0.9845      2.00000
    376       0.9933      2.00000
    377       1.0223      2.00000
    378       1.0253      2.00000
    379       1.0663      2.00000
    380       1.1205      2.00000
    381       1.1361      2.00000
    382       1.1848      2.00000
    383       1.1925      2.00000
    384       1.2088      2.00000
    385       1.2402      2.00000
    386       1.2508      2.00000
    387       1.2519      2.00000
    388       1.2555      2.00000
    389       1.2560      2.00000
    390       1.2643      2.00000
    391       1.2658      2.00000
    392       1.2725      2.00000
    393       1.2994      2.00000
    394       1.3055      2.00000
    395       1.3086      2.00000
    396       1.3130      2.00000
    397       1.3238      2.00000
    398       1.3261      2.00000
    399       1.3615      2.00000
    400       1.3771      2.00000
    401       1.3911      2.00000
    402       1.3924      2.00000
    403       1.3942      2.00000
    404       1.4219      2.00000
    405       1.4338      2.00000
    406       1.4501      2.00000
    407       1.4565      2.00000
    408       1.4894      2.00000
    409       1.4951      2.00000
    410       1.5121      2.00000
    411       1.5311      2.00000
    412       1.5489      2.00000
    413       1.5640      2.00000
    414       1.5747      2.00000
    415       1.6166      2.00000
    416       1.6252      2.00000
    417       1.6465      2.00000
    418       1.6584      2.00000
    419       1.6678      2.00000
    420       1.6682      2.00000
    421       1.6828      2.00000
    422       1.7063      2.00000
    423       1.7112      2.00000
    424       1.7141      2.00000
    425       1.7251      2.00000
    426       1.7334      2.00000
    427       1.7347      2.00000
    428       1.7542      2.00000
    429       1.7739      2.00000
    430       1.7851      2.00000
    431       1.8044      2.00000
    432       1.8126      2.00000
    433       7.0835      0.00000
    434       7.7070      0.00000
    435       7.7731      0.00000
    436       8.1737      0.00000
    437       8.3696      0.00000
    438       8.4672      0.00000
    439       8.4925      0.00000
    440       8.5095      0.00000
    441       8.5446      0.00000
    442       8.5654      0.00000
    443       8.5716      0.00000
    444       8.5816      0.00000
    445       8.5882      0.00000
    446       8.6203      0.00000
    447       8.6441      0.00000
    448       8.6572      0.00000
    449       8.6680      0.00000
    450       8.6910      0.00000
    451       8.7168      0.00000
    452       8.7241      0.00000
    453       8.7283      0.00000
    454       8.7318      0.00000
    455       8.7400      0.00000
    456       8.7581      0.00000
    457       8.8600      0.00000
    458       8.9314      0.00000
    459       8.9339      0.00000
    460       8.9830      0.00000
    461       9.0059      0.00000
    462       9.0304      0.00000
    463       9.0393      0.00000
    464       9.0459      0.00000
    465       9.0473      0.00000
    466       9.0721      0.00000
    467       9.0733      0.00000
    468       9.0855      0.00000
    469       9.0973      0.00000
    470       9.1359      0.00000
    471       9.1463      0.00000
    472       9.1682      0.00000
    473       9.1936      0.00000
    474       9.2172      0.00000
    475       9.2280      0.00000
    476       9.2311      0.00000
    477       9.2419      0.00000
    478       9.2487      0.00000
    479       9.2560      0.00000
    480       9.2596      0.00000
    481       9.2691      0.00000
    482       9.2812      0.00000
    483       9.2894      0.00000
    484       9.2951      0.00000
    485       9.3155      0.00000
    486       9.3298      0.00000
    487       9.3543      0.00000
    488       9.3695      0.00000
    489       9.3891      0.00000
    490       9.4760      0.00000
    491       9.5008      0.00000
    492       9.5017      0.00000
    493       9.5065      0.00000
    494       9.5205      0.00000
    495       9.5296      0.00000
    496       9.5329      0.00000
    497       9.5472      0.00000
    498       9.5560      0.00000
    499       9.5592      0.00000
    500       9.5697      0.00000
    501       9.5722      0.00000
    502       9.5746      0.00000
    503       9.5982      0.00000
    504       9.5987      0.00000
    505       9.6136      0.00000
    506       9.6372      0.00000
    507       9.6405      0.00000
    508       9.6448      0.00000
    509       9.6502      0.00000
    510       9.6536      0.00000
    511       9.6577      0.00000
    512       9.6830      0.00000
    513       9.7011      0.00000
    514       9.7073      0.00000
    515       9.7177      0.00000
    516       9.7213      0.00000
    517       9.7358      0.00000
    518       9.7692      0.00000
    519       9.7708      0.00000
    520       9.7901      0.00000
    521       9.8192      0.00000
    522       9.8249      0.00000

 k-point     2 :       0.5000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -36.0555      2.00000
      2     -36.0554      2.00000
      3     -36.0160      2.00000
      4     -36.0155      2.00000
      5     -35.9876      2.00000
      6     -35.9872      2.00000
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    153     -15.3124      2.00000
    154     -15.3047      2.00000
    155     -15.3045      2.00000
    156     -15.2975      2.00000
    157     -15.2645      2.00000
    158     -15.2545      2.00000
    159     -15.2510      2.00000
    160     -15.2469      2.00000
    161     -15.2178      2.00000
    162     -15.2155      2.00000
    163     -15.2104      2.00000
    164     -15.2062      2.00000
    165     -15.1963      2.00000
    166     -15.1845      2.00000
    167     -15.1763      2.00000
    168     -15.1762      2.00000
    169     -15.1635      2.00000
    170     -15.1605      2.00000
    171     -15.1290      2.00000
    172     -15.1181      2.00000
    173     -15.1150      2.00000
    174     -15.1143      2.00000
    175     -15.1057      2.00000
    176     -15.0991      2.00000
    177     -15.0873      2.00000
    178     -15.0836      2.00000
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    180     -15.0646      2.00000
    181     -15.0598      2.00000
    182     -15.0590      2.00000
    183     -15.0561      2.00000
    184     -15.0461      2.00000
    185     -15.0430      2.00000
    186     -15.0399      2.00000
    187     -15.0376      2.00000
    188     -15.0004      2.00000
    189     -14.9994      2.00000
    190     -14.9817      2.00000
    191     -14.9738      2.00000
    192     -14.9482      2.00000
    193     -14.9024      2.00000
    194     -14.8132      2.00000
    195     -14.7334      2.00000
    196     -14.7234      2.00000
    197     -14.6557      2.00000
    198     -14.6461      2.00000
    199      -5.1902      2.00000
    200      -5.1232      2.00000
    201      -5.0815      2.00000
    202      -5.0757      2.00000
    203      -5.0040      2.00000
    204      -5.0035      2.00000
    205      -4.9931      2.00000
    206      -4.9271      2.00000
    207      -4.9243      2.00000
    208      -4.9156      2.00000
    209      -4.9073      2.00000
    210      -4.9057      2.00000
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    212      -4.8394      2.00000
    213      -4.8269      2.00000
    214      -4.7887      2.00000
    215      -4.7799      2.00000
    216      -4.7386      2.00000
    217      -3.3796      2.00000
    218      -3.3069      2.00000
    219      -3.2449      2.00000
    220      -3.2200      2.00000
    221      -3.2062      2.00000
    222      -3.1940      2.00000
    223      -3.1876      2.00000
    224      -2.9934      2.00000
    225      -2.9849      2.00000
    226      -2.9786      2.00000
    227      -2.9627      2.00000
    228      -2.9622      2.00000
    229      -2.9512      2.00000
    230      -2.9153      2.00000
    231      -2.8901      2.00000
    232      -2.8828      2.00000
    233      -2.8676      2.00000
    234      -2.8667      2.00000
    235      -2.8490      2.00000
    236      -2.8454      2.00000
    237      -2.8396      2.00000
    238      -2.8280      2.00000
    239      -2.8218      2.00000
    240      -2.8044      2.00000
    241      -2.7881      2.00000
    242      -2.7820      2.00000
    243      -2.7547      2.00000
    244      -2.6738      2.00000
    245      -2.6605      2.00000
    246      -2.6466      2.00000
    247      -2.6292      2.00000
    248      -2.6222      2.00000
    249      -2.6157      2.00000
    250      -2.6136      2.00000
    251      -2.5874      2.00000
    252      -2.5749      2.00000
    253      -2.5538      2.00000
    254      -2.5477      2.00000
    255      -2.4913      2.00000
    256      -2.4714      2.00000
    257      -2.4598      2.00000
    258      -2.4497      2.00000
    259      -2.4428      2.00000
    260      -2.4417      2.00000
    261      -2.4195      2.00000
    262      -2.4189      2.00000
    263      -2.4100      2.00000
    264      -2.3668      2.00000
    265      -2.3630      2.00000
    266      -2.3470      2.00000
    267      -2.3393      2.00000
    268      -2.3350      2.00000
    269      -2.3311      2.00000
    270      -2.3182      2.00000
    271      -2.2894      2.00000
    272      -2.2873      2.00000
    273      -2.2086      2.00000
    274      -2.1410      2.00000
    275      -1.8823      2.00000
    276      -1.7249      2.00000
    277      -1.0611      2.00000
    278      -0.9952      2.00000
    279      -0.9903      2.00000
    280      -0.9824      2.00000
    281      -0.9805      2.00000
    282      -0.9625      2.00000
    283      -0.9528      2.00000
    284      -0.8442      2.00000
    285      -0.8281      2.00000
    286      -0.8125      2.00000
    287      -0.7977      2.00000
    288      -0.7950      2.00000
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    290      -0.7729      2.00000
    291      -0.7521      2.00000
    292      -0.6778      2.00000
    293      -0.6768      2.00000
    294      -0.6155      2.00000
    295      -0.6123      2.00000
    296      -0.5919      2.00000
    297      -0.5795      2.00000
    298      -0.5713      2.00000
    299      -0.5597      2.00000
    300      -0.5513      2.00000
    301      -0.5488      2.00000
    302      -0.5388      2.00000
    303      -0.5325      2.00000
    304      -0.4870      2.00000
    305      -0.4852      2.00000
    306      -0.4824      2.00000
    307      -0.4686      2.00000
    308      -0.4675      2.00000
    309      -0.4561      2.00000
    310      -0.4557      2.00000
    311      -0.4312      2.00000
    312      -0.4212      2.00000
    313      -0.4150      2.00000
    314      -0.3978      2.00000
    315      -0.3952      2.00000
    316      -0.3477      2.00000
    317      -0.3438      2.00000
    318      -0.3298      2.00000
    319      -0.3213      2.00000
    320      -0.3178      2.00000
    321      -0.3107      2.00000
    322      -0.2946      2.00000
    323      -0.2795      2.00000
    324      -0.2512      2.00000
    325      -0.2481      2.00000
    326      -0.2431      2.00000
    327      -0.2122      2.00000
    328      -0.1947      2.00000
    329      -0.1927      2.00000
    330      -0.1532      2.00000
    331      -0.0994      2.00000
    332      -0.0919      2.00000
    333      -0.0531      2.00000
    334      -0.0455      2.00000
    335      -0.0395      2.00000
    336      -0.0309      2.00000
    337       0.0260      2.00000
    338       0.0480      2.00000
    339       0.0636      2.00000
    340       0.0970      2.00000
    341       0.1130      2.00000
    342       0.1146      2.00000
    343       0.1420      2.00000
    344       0.1521      2.00000
    345       0.1676      2.00000
    346       0.1696      2.00000
    347       0.1774      2.00000
    348       0.1897      2.00000
    349       0.2132      2.00000
    350       0.2166      2.00000
    351       0.2304      2.00000
    352       0.2310      2.00000
    353       0.2753      2.00000
    354       0.3071      2.00000
    355       0.3146      2.00000
    356       0.3337      2.00000
    357       0.3395      2.00000
    358       0.4167      2.00000
    359       0.4371      2.00000
    360       0.4577      2.00000
    361       0.4754      2.00000
    362       0.5014      2.00000
    363       0.5059      2.00000
    364       0.5070      2.00000
    365       0.5198      2.00000
    366       0.5656      2.00000
    367       0.8228      2.00000
    368       0.8661      2.00000
    369       0.9190      2.00000
    370       0.9247      2.00000
    371       0.9345      2.00000
    372       0.9474      2.00000
    373       0.9771      2.00000
    374       1.0168      2.00000
    375       1.0573      2.00000
    376       1.0666      2.00000
    377       1.0893      2.00000
    378       1.0930      2.00000
    379       1.1401      2.00000
    380       1.1469      2.00000
    381       1.1500      2.00000
    382       1.1610      2.00000
    383       1.1782      2.00000
    384       1.1979      2.00000
    385       1.2022      2.00000
    386       1.2156      2.00000
    387       1.2162      2.00000
    388       1.2267      2.00000
    389       1.2406      2.00000
    390       1.2452      2.00000
    391       1.2589      2.00000
    392       1.2664      2.00000
    393       1.2856      2.00000
    394       1.2921      2.00000
    395       1.3106      2.00000
    396       1.3180      2.00000
    397       1.3381      2.00000
    398       1.3390      2.00000
    399       1.3485      2.00000
    400       1.3688      2.00000
    401       1.3729      2.00000
    402       1.3888      2.00000
    403       1.4052      2.00000
    404       1.4201      2.00000
    405       1.4441      2.00000
    406       1.4447      2.00000
    407       1.4699      2.00000
    408       1.4757      2.00000
    409       1.4894      2.00000
    410       1.4922      2.00000
    411       1.5104      2.00000
    412       1.5172      2.00000
    413       1.5504      2.00000
    414       1.5519      2.00000
    415       1.5566      2.00000
    416       1.5686      2.00000
    417       1.5695      2.00000
    418       1.5861      2.00000
    419       1.5973      2.00000
    420       1.6085      2.00000
    421       1.6170      2.00000
    422       1.6327      2.00000
    423       1.6415      2.00000
    424       1.6654      2.00000
    425       1.6691      2.00000
    426       1.7389      2.00000
    427       1.7789      2.00000
    428       1.7837      2.00000
    429       1.7985      2.00000
    430       1.8058      2.00000
    431       1.8059      2.00000
    432       1.8187      2.00000
    433       7.5924      0.00000
    434       8.1078      0.00000
    435       8.1218      0.00000
    436       8.1748      0.00000
    437       8.1786      0.00000
    438       8.4055      0.00000
    439       8.4433      0.00000
    440       8.4577      0.00000
    441       8.4729      0.00000
    442       8.4779      0.00000
    443       8.5112      0.00000
    444       8.5524      0.00000
    445       8.5540      0.00000
    446       8.6033      0.00000
    447       8.6314      0.00000
    448       8.6399      0.00000
    449       8.6775      0.00000
    450       8.7538      0.00000
    451       8.7697      0.00000
    452       8.7793      0.00000
    453       8.8246      0.00000
    454       8.8391      0.00000
    455       8.8728      0.00000
    456       8.8759      0.00000
    457       8.8953      0.00000
    458       8.9070      0.00000
    459       8.9098      0.00000
    460       8.9343      0.00000
    461       8.9421      0.00000
    462       8.9674      0.00000
    463       8.9785      0.00000
    464       9.0035      0.00000
    465       9.0273      0.00000
    466       9.0766      0.00000
    467       9.0869      0.00000
    468       9.0941      0.00000
    469       9.1300      0.00000
    470       9.1408      0.00000
    471       9.1482      0.00000
    472       9.1656      0.00000
    473       9.1727      0.00000
    474       9.1830      0.00000
    475       9.2262      0.00000
    476       9.2296      0.00000
    477       9.2394      0.00000
    478       9.2487      0.00000
    479       9.2490      0.00000
    480       9.2748      0.00000
    481       9.3016      0.00000
    482       9.3245      0.00000
    483       9.3291      0.00000
    484       9.3449      0.00000
    485       9.3610      0.00000
    486       9.3619      0.00000
    487       9.3742      0.00000
    488       9.3771      0.00000
    489       9.3823      0.00000
    490       9.4096      0.00000
    491       9.4097      0.00000
    492       9.4128      0.00000
    493       9.4250      0.00000
    494       9.4394      0.00000
    495       9.4439      0.00000
    496       9.4575      0.00000
    497       9.4628      0.00000
    498       9.4667      0.00000
    499       9.4694      0.00000
    500       9.4880      0.00000
    501       9.4886      0.00000
    502       9.5038      0.00000
    503       9.5128      0.00000
    504       9.5442      0.00000
    505       9.5764      0.00000
    506       9.5794      0.00000
    507       9.5945      0.00000
    508       9.6040      0.00000
    509       9.6483      0.00000
    510       9.6485      0.00000
    511       9.6703      0.00000
    512       9.6790      0.00000
    513       9.7035      0.00000
    514       9.7069      0.00000
    515       9.7507      0.00000
    516       9.7614      0.00000
    517       9.7620      0.00000
    518       9.7905      0.00000
    519       9.8081      0.00000
    520       9.8434      0.00000
    521       9.8493      0.00000
    522       9.8785      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
 12.378 -15.077   0.026  -0.066  -0.040  -0.032   0.083   0.050
-15.077  18.384  -0.033   0.084   0.051   0.041  -0.106  -0.064
  0.026  -0.033  -8.572   0.029   0.019  10.316  -0.039  -0.026
 -0.066   0.084   0.029  -8.649  -0.051  -0.039  10.419   0.068
 -0.040   0.051   0.019  -0.051  -8.595  -0.026   0.068  10.346
 -0.032   0.041  10.316  -0.039  -0.026 -12.265   0.053   0.035
  0.083  -0.106  -0.039  10.419   0.068   0.053 -12.403  -0.091
  0.050  -0.064  -0.026   0.068  10.346   0.035  -0.091 -12.306
 total augmentation occupancy for first ion, spin component:           1
  2.915   0.520  -0.096   0.250   0.154  -0.041   0.110   0.067
  0.520   0.137  -0.091   0.235   0.142  -0.022   0.061   0.037
 -0.096  -0.091   2.211  -0.044  -0.040   0.266  -0.041  -0.029
  0.250   0.235  -0.044   2.382   0.106  -0.041   0.381   0.076
  0.154   0.142  -0.040   0.106   2.250  -0.029   0.076   0.298
 -0.041  -0.022   0.266  -0.041  -0.029   0.036  -0.012  -0.008
  0.110   0.061  -0.041   0.381   0.076  -0.012   0.071   0.023
  0.067   0.037  -0.029   0.076   0.298  -0.008   0.023   0.046


------------------------ 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    0.44: real time    0.44
    STRESS:  cpu time    1.33: real time    1.33
    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  3158.96112  3158.96112  3158.96112
  Ewald  -16855.70297-16842.66216-15845.94011    -0.47176    -4.52540   -87.64472
  Hartree  5607.65759  5619.57848  6061.11628    -0.09761    -6.59994   -23.37857
  E(xc)   -4053.22379 -4053.25439 -4048.50623     0.00384    -0.02098    -0.25598
  Local   -2014.58254 -2044.87880 -3395.27411     0.96523    10.15715    93.89116
  n-local -2179.96812 -2181.32979 -2195.74157     0.02471     0.48992    -0.90087
  augment  1163.90375  1164.51351  1163.98982    -0.04866     0.06044     1.16451
  Kinetic 15126.18976 15135.30944 15055.64557     0.07596    -0.04716    19.15813
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total     -46.76520   -43.76260   -45.74924     0.45171    -0.48596     2.03368
  in kB     -45.73043   -42.79427   -44.73695     0.44171    -0.47521     1.98868
  external pressure =      -44.42 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
 -----------------------------------------------------------------------------------------------
   0.848E+02 -.116E+01 0.100E+03   -.101E+03 0.117E+02 -.127E+03   0.162E+02 -.105E+02 0.270E+02   -.664E-03 -.188E-03 0.185E-03
   0.839E+02 -.123E+01 0.928E+02   -.991E+02 0.125E+02 -.121E+03   0.152E+02 -.112E+02 0.278E+02   0.155E-03 -.244E-03 -.222E-03
   0.935E+02 0.661E+01 0.112E+03   -.111E+03 0.297E+01 -.139E+03   0.169E+02 -.958E+01 0.272E+02   -.325E-03 -.133E-04 0.114E-02
   -.935E+02 -.662E+01 -.112E+03   0.111E+03 -.297E+01 0.139E+03   -.169E+02 0.959E+01 -.272E+02   0.324E-03 0.352E-04 -.959E-03
   -.839E+02 0.122E+01 -.927E+02   0.991E+02 -.124E+02 0.121E+03   -.152E+02 0.112E+02 -.278E+02   -.146E-03 0.264E-03 0.355E-03
   -.848E+02 0.114E+01 -.100E+03   0.101E+03 -.117E+02 0.127E+03   -.163E+02 0.105E+02 -.270E+02   0.684E-03 0.168E-03 -.445E-03
   -.448E+02 0.763E+02 0.997E+02   0.452E+02 -.963E+02 -.127E+03   -.409E+00 0.200E+02 0.272E+02   0.762E-04 0.179E-03 -.102E-02
   -.400E+02 0.753E+02 0.913E+02   0.382E+02 -.947E+02 -.119E+03   0.174E+01 0.193E+02 0.274E+02   -.492E-04 -.119E-03 -.487E-04
   -.517E+02 0.794E+02 0.110E+03   0.533E+02 -.100E+03 -.137E+03   -.167E+01 0.206E+02 0.265E+02   -.313E-03 0.277E-03 0.378E-03
   0.517E+02 -.794E+02 -.110E+03   -.533E+02 0.100E+03 0.137E+03   0.166E+01 -.206E+02 -.265E+02   0.294E-03 -.295E-03 -.240E-03
   0.400E+02 -.753E+02 -.913E+02   -.383E+02 0.947E+02 0.119E+03   -.174E+01 -.193E+02 -.274E+02   0.411E-04 0.136E-03 0.202E-03
   0.448E+02 -.763E+02 -.997E+02   -.452E+02 0.963E+02 0.127E+03   0.418E+00 -.200E+02 -.272E+02   -.590E-04 -.164E-03 0.749E-03
   -.411E+02 -.771E+02 0.999E+02   0.582E+02 0.862E+02 -.128E+03   -.170E+02 -.913E+01 0.277E+02   0.577E-04 -.126E-03 -.463E-03
   -.430E+02 -.714E+02 0.931E+02   0.601E+02 0.793E+02 -.121E+03   -.172E+02 -.790E+01 0.279E+02   -.103E-04 0.162E-03 -.217E-03
   -.413E+02 -.823E+02 0.112E+03   0.579E+02 0.928E+02 -.139E+03   -.166E+02 -.105E+02 0.271E+02   -.570E-04 -.285E-04 0.567E-03
   0.412E+02 0.823E+02 -.112E+03   -.579E+02 -.928E+02 0.139E+03   0.166E+02 0.105E+02 -.271E+02   0.820E-04 0.219E-04 -.416E-03
   0.430E+02 0.714E+02 -.931E+02   -.602E+02 -.793E+02 0.121E+03   0.172E+02 0.790E+01 -.279E+02   0.190E-04 -.186E-03 0.348E-03
   0.412E+02 0.771E+02 -.999E+02   -.582E+02 -.862E+02 0.128E+03   0.170E+02 0.913E+01 -.277E+02   -.637E-04 0.125E-03 0.178E-03
   -.880E+02 -.277E+01 0.972E+02   0.105E+03 -.743E+01 -.125E+03   -.167E+02 0.102E+02 0.273E+02   -.424E-03 0.834E-03 -.176E-02
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   0.213E+00 0.340E+00 -.723E+02   -.305E+00 -.390E+00 0.801E+02   0.677E-01 0.573E-01 -.785E+01   -.120E-04 0.105E-04 0.389E-03
 -----------------------------------------------------------------------------------------------
   0.436E-01 0.757E-02 0.707E-02   -.431E-12 0.105E-12 0.384E-12   -.437E-01 -.971E-02 -.668E-02   -.682E-04 -.108E-04 0.110E-03
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      2.88081      0.71755      0.45563        -0.046249     -0.004222      0.000156
      2.95523      0.75212      7.35008         0.005813      0.000298     -0.003934
      2.87767      0.70144     14.29262        -0.052916      0.003845      0.013472
      1.89952      7.57077      6.44200         0.052732     -0.003220     -0.011993
      1.82285      7.52050     13.38450        -0.005843      0.000300      0.002630
      1.89671      7.55496     20.27881         0.045345      0.004607     -0.001339
      7.53645      2.10711      0.48361        -0.001719     -0.005634      0.031013
      7.44244      2.16424      7.36942         0.001018     -0.011001     -0.001158
      7.59471      2.08755     14.32976        -0.015606      0.051243      0.013438
     -2.81694      6.18486      6.40479         0.014265     -0.050441     -0.011445
     -2.66475      6.10827     13.36515        -0.000907      0.010616      0.001007
     -2.75958      6.16548     20.25082         0.002383      0.005162     -0.031196
      3.93247      5.40021      0.46169        -0.013783      0.013238     -0.007712
      3.93287      5.34739      7.36413        -0.005915      0.004812     -0.003379
      3.93327      5.46993     14.30931        -0.009199     -0.006621     -0.008059
      0.84433      2.80230      6.42526         0.010078      0.006990      0.007620
      0.84488      2.92502     13.37044         0.005743     -0.004607      0.003582
      0.84484      2.87223     20.27289         0.013739     -0.013586      0.006088
      1.87281      7.55805      3.93356        -0.005361      0.001332     -0.012508
      2.00060      7.63071     10.89180         0.001002      0.002134     -0.001437
      1.95147      7.60899     17.77850        -0.034291     -0.045820     -0.033072
      2.82525      0.66301      2.95590         0.035865      0.045458      0.031185
      2.77701      0.64164      9.84264        -0.001575     -0.001796      0.003547
      2.90502      0.71447     16.80117         0.004572     -0.000499      0.012091
     -2.67642      6.09219      3.90904         0.002264      0.028673     -0.004472
     -2.77558      6.15785     10.86698         0.000863     -0.002794      0.002463
     -2.69736      6.12093     17.74088        -0.052253      0.019465      0.072972
      7.47451      2.15157      2.99364         0.052554     -0.019707     -0.073467
      7.55365      2.11456      9.86754        -0.000607      0.002014     -0.001428
      7.45388      2.18019     16.82555        -0.003341     -0.028667      0.003511
      0.80585      2.87660      3.92855         0.009228     -0.011908     -0.009936
      0.81985      2.76021     10.87329         0.002321     -0.002178     -0.000141
      0.81786      2.78313     17.76880         0.020704     -0.003460     -0.002645
      3.95956      5.48936      2.96571        -0.021164      0.002490      0.002575
      3.95791      5.51239      9.86125        -0.002032      0.003054      0.001370
      3.97154      5.39554     16.80605        -0.008685      0.011930      0.010396
     -0.83863      4.01408      1.73073        -0.058071      0.032180      0.012670
     -0.83804      4.02041      8.61749        -0.002551     -0.003049      0.005141
     -0.84810      4.03810     15.56197        -0.037443     -0.006102     -0.017241
      5.62559      4.23433      5.17274         0.037043      0.006077      0.017146
      5.61592      4.25206     12.11698         0.002919      0.003007     -0.004838
      5.61601      4.25820     19.00378         0.058550     -0.032498     -0.012932
      1.70542      5.50880      1.74262         0.027267      0.003086     -0.005403
      1.70949      5.53001      8.64581         0.005021      0.006059     -0.002237
      1.70994      5.52195     15.58403         0.029895     -0.000700     -0.010174
      3.06761      2.75041      5.15038        -0.030338      0.000854      0.010708
      3.06824      2.74247     12.08878        -0.004470     -0.006253      0.002291
      3.07192      2.76372     18.99200        -0.025746     -0.004128      0.005012
     -0.85439      6.99068      1.69999        -0.042488     -0.057874      0.013582
     -0.87862      6.98257      8.60770         0.006141      0.005107     -0.001082
     -0.84544      6.99851     15.53938        -0.005212     -0.022461      0.021033
      5.62302      1.27400      5.19526         0.004820      0.021203     -0.021183
      5.65638      1.28992     12.12682        -0.005609     -0.005616      0.001448
      5.63166      1.28161     19.03436         0.042171      0.060129     -0.013196
      5.00851      1.03326      1.74914         0.081871      0.002858     -0.032908
      5.02224      1.01542      8.73528         0.002328     -0.005182     -0.004407
      5.04146      1.03652     15.52613         0.013786      0.003419      0.041022
     -0.26399      7.23587      5.20802        -0.013300     -0.001642     -0.040836
     -0.24440      7.25704     11.99963        -0.002194      0.005012      0.004273
     -0.23135      7.23909     18.98576        -0.082817     -0.002823      0.033307
      6.14958      3.82960      1.68215         0.045593     -0.035347      0.046872
      6.15217      3.85403      8.69155        -0.001461      0.001444      0.004416
      6.14870      3.82501     15.47699         0.016107     -0.007855     -0.037351
     -1.37120      4.44744      5.25752        -0.015111      0.006186      0.037429
     -1.37421      4.41840     12.04326        -0.000059     -0.000452     -0.004404
     -1.37219      4.44311     19.05249        -0.047262      0.035845     -0.047324
      3.17268      3.40947      1.78204        -0.000571     -0.020064     -0.001539
      3.14513      3.40327      8.72905        -0.000397     -0.002197      0.003652
      3.15670      3.40368     15.53208        -0.002284     -0.011226     -0.010036
      1.62071      4.86863      5.20231         0.002704      0.010117      0.010576
      1.63271      4.86927     12.00569        -0.000033      0.000957     -0.003651
      1.60467      4.86291     18.95261         0.000466      0.020950      0.001119
      0.04107     -0.00710      1.60863        -0.050422      0.040292      0.035885
      9.54515      0.00298      8.26725        -0.007204      0.002938     -0.002503
     -4.75349      8.25983     15.79607        -0.031135      0.012515     -0.005984
      9.53096      0.01244      4.93870         0.031275     -0.012431      0.007446
     -4.76734      8.26950     12.46709         0.006941     -0.003076      0.003019
     -0.04019      0.00725     19.12569         0.051360     -0.040061     -0.038444
      1.20131      2.12822      1.76272         0.015014      0.019715      0.006519
      1.18301      2.04385      8.64471        -0.002592      0.002655      0.000894
      1.20371      2.06661     15.53691        -0.024472      0.017690      0.004363
      3.57377      6.20563      5.19768         0.023869     -0.017116     -0.004439
      3.59473      6.22865     12.08991         0.002845     -0.002755     -0.001291
      3.57598      6.14403     18.97171        -0.014873     -0.019962     -0.005802
      2.39283      8.27177      1.73985        -0.035694     -0.002300      0.033284
      7.18540      0.00663      8.65544         0.001156      0.003547     -0.004105
      2.39480      8.25966     15.55842        -0.007255      0.026455     -0.038324
      2.38270      0.01281      5.17619         0.007181     -0.026736      0.038579
     -2.40759      8.26583     12.07913        -0.001130     -0.003674      0.003402
      2.38425      0.00068     18.99477         0.035901      0.002022     -0.032653
     -3.56094      6.16443      1.75853        -0.006723     -0.007398     -0.015124
      5.95167      6.23291      8.64171         0.000153     -0.001855      0.002860
     -3.56715      6.18662     15.53013        -0.004433     -0.005190      0.016396
      8.34464      2.08574      5.20436         0.004535      0.005415     -0.016338
     -1.17392      2.03955     12.09293         0.000188      0.002016     -0.003520
     -1.21400      2.10837     18.97597         0.006917      0.007549      0.015487
      0.02943      5.52277      6.92759        -0.004727     -0.004772     -0.002262
      0.02390      5.52125     13.81191        -0.005735     -0.011655     -0.001583
      0.03353      5.51542      0.00885        -0.002476     -0.007673     -0.006233
      4.75381      2.75113      6.92277         0.005524      0.011703      0.001559
      4.74830      2.74980     13.80695         0.004394      0.004875      0.001553
      4.74383      2.75688     20.72575         0.002741      0.007753      0.006511
      4.81852      2.74859      3.47359        -0.028780     -0.009746     -0.005154
      4.79947      2.76568     10.40361         0.004244      0.002799     -0.001646
      4.79638      2.74860     17.27413         0.010219      0.018341      0.006807
     -0.01918      5.52372      3.46032        -0.010039     -0.018411     -0.006322
     -0.02163      5.50682     10.33100        -0.004386     -0.002614      0.001413
     -0.04094      5.52409     17.26105         0.028901      0.009684      0.004819
      3.66003      0.24508      1.71691         0.014527      0.028492      0.000183
      3.66720      0.24422      8.63384        -0.000013      0.000859      0.002365
      3.68868      0.25531     15.54189        -0.002337     -0.016953     -0.020211
      1.08877      8.01716      5.19264         0.003696      0.015209      0.019585
      1.11066      8.02826     12.10079        -0.000711     -0.001275     -0.003317
      1.11713      8.02726     19.01763        -0.013839     -0.030061      0.001523
      7.50250      3.04648      1.71911         0.014545     -0.013112     -0.007296
      7.49646      3.06035      8.63569        -0.001795      0.002805     -0.001299
      7.50658      3.05360     15.54188         0.003817      0.006577      0.011132
     -2.72908      5.21880      5.19270        -0.002097     -0.005841     -0.011499
     -2.71854      5.21210     12.09890         0.001722     -0.002758      0.000092
     -2.72528      5.22603     19.01540        -0.013833      0.013301      0.008314
      3.15951      4.97233      1.73806         0.017568     -0.016707     -0.003034
      3.15367      4.96373      8.65066         0.001481     -0.000795     -0.002162
      3.15579      4.96574     15.55629        -0.001555     -0.006510     -0.011760
      1.62171      3.30653      5.17823         0.000412      0.006775      0.010617
      1.62409      3.30879     12.08396        -0.001461      0.000780      0.001343
      1.61784      3.30006     18.99650        -0.018795      0.018268      0.004711
      9.53798      0.02018      3.95915         0.024771     -0.007710     -0.002138
     -4.76132      8.26554     13.44521        -0.006626      0.002367     -0.002533
      9.16438     -0.01463     20.03837        -0.045791     -0.025943     -0.005134
      0.38721      0.01480      0.69534         0.045037      0.025561      0.007704
      9.53917      0.00689      7.28914         0.006550     -0.002289      0.002338
     -4.76061      8.25201     16.77567        -0.024863      0.007899      0.000653
 -----------------------------------------------------------------------------------
    total drift:                               -0.000177     -0.002148      0.000496


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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -934.57702310 eV

  energy  without entropy=     -934.57702310  energy(sigma->0) =     -934.57702310
 
 d Force = 0.4667526E-02[ 0.273E-02, 0.660E-02]  d Energy = 0.4698135E-02-0.306E-04
 d Force =-0.5998649E+00[-0.618E+00,-0.581E+00]  d Ewald  =-0.5998691E+00 0.425E-05


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


    POTLOK:  cpu time    0.04: real time    0.04


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


 stress matrix after NEB project (eV)
    -46.76520      0.45171      2.03368
      0.45171    -43.76260     -0.48596
      2.03368     -0.48596    -45.74924
  FORCES: max atom, RMS     0.092454    0.034653
  FORCE total and by dimension    0.398137    0.082817
  Stress total and by dimension   78.767342   46.765201
 Conjugate gradient step on ions:
 trial-energy change:   -0.004698  1 .order   -0.004668   -0.006600   -0.002735
  (g-gl).g = 0.557E-02      g.g   = 0.620E-02  gl.gl    = 0.101E-01
 g(Force)  = 0.620E-02   g(Stress)= 0.000E+00 ortho     = 0.683E-03
 gamma     =   0.55231
 trial     =   1.00340
 opt step  =   1.66161  (harmonic =   1.71340) maximal distance =0.00578482
 next E    =  -934.577929   (d E  =  -0.00560)


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


    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   :      61332.24 KBytes
  max/ min on nodes  :       5750.96       4784.38

    ORTHCH:  cpu time    0.24: real time    0.25
     LOOP+:  cpu time   12.86: real time   12.92


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


    POTLOK:  cpu time    0.03: real time    0.03
    SETDIJ:  cpu time    0.01: real time    0.01
     EDDAV:  cpu time    1.78: real time    1.79
       DOS:  cpu time    0.00: real time    0.00
    CHARGE:  cpu time    0.04: real time    0.04
    MIXING:  cpu time    0.00: real time    0.00
    --------------------------------------------
      LOOP:  cpu time    1.87: real time    1.88

 eigenvalue-minimisations  :  4320
 total energy-change (2. order) : 0.3092006E-03  (-0.6224960E-01)
 number of electron     863.9999985 magnetization 
 augmentation part      122.8605926 magnetization 

 Broyden mixing:
  rms(total) = 0.23528E-01    rms(broyden)= 0.23464E-01
  rms(prec ) = 0.23809E-01
  weight for this iteration     100.00

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      3158.96111844
  Ewald energy   TEWEN  =    -49543.42352242
  -Hartree energ DENC   =    -17288.49425619
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      3631.60516931
  PAW double counting   =    101743.05147059  -101739.28875119
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -8039.67422591
  atomic energy  EATOM  =     67142.68628395
  ---------------------------------------------------
  free energy    TOTEN  =      -934.57671343 eV

  energy without entropy =     -934.57671343  energy(sigma->0) =     -934.57671343


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




----------------------------------------- Iteration   15(   2)  ---------------------------------------


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

 eigenvalue-minimisations  :  4176
 total energy-change (2. order) :-0.1496863E-02  (-0.1740399E-02)
 number of electron     863.9999985 magnetization 
 augmentation part      122.8605272 magnetization 

 Broyden mixing:
  rms(total) = 0.78656E-02    rms(broyden)= 0.78400E-02
  rms(prec ) = 0.82981E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.0394
  1.0394

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      3158.96111844
  Ewald energy   TEWEN  =    -49543.42352242
  -Hartree energ DENC   =    -17288.58420457
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      3631.61268622
  PAW double counting   =    101745.53101124  -101741.77046787
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -8039.59111527
  atomic energy  EATOM  =     67142.68628395
  ---------------------------------------------------
  free energy    TOTEN  =      -934.57821029 eV

  energy without entropy =     -934.57821029  energy(sigma->0) =     -934.57821029


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




----------------------------------------- Iteration   15(   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    0.10: real time    0.10
    MIXING:  cpu time    0.00: real time    0.00
    --------------------------------------------
      LOOP:  cpu time    1.50: real time    1.50

 eigenvalue-minimisations  :  5036
 total energy-change (2. order) : 0.1702372E-03  (-0.5807172E-04)
 number of electron     863.9999985 magnetization 
 augmentation part      122.8604248 magnetization 

 Broyden mixing:
  rms(total) = 0.44998E-02    rms(broyden)= 0.44953E-02
  rms(prec ) = 0.47713E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.5746
  1.0254  2.1237

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      3158.96111844
  Ewald energy   TEWEN  =    -49543.42352242
  -Hartree energ DENC   =    -17288.60146611
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      3631.61441585
  PAW double counting   =    101746.56081154  -101742.80178706
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -8039.57389424
  atomic energy  EATOM  =     67142.68628395
  ---------------------------------------------------
  free energy    TOTEN  =      -934.57804005 eV

  energy without entropy =     -934.57804005  energy(sigma->0) =     -934.57804005


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




----------------------------------------- Iteration   15(   4)  ---------------------------------------


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

 eigenvalue-minimisations  :  4468
 total energy-change (2. order) : 0.3745439E-04  (-0.3024798E-04)
 number of electron     863.9999985 magnetization 
 augmentation part      122.8604819 magnetization 

 Broyden mixing:
  rms(total) = 0.12525E-02    rms(broyden)= 0.12499E-02
  rms(prec ) = 0.13376E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.4023
  2.1610  1.0230  1.0230

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      3158.96111844
  Ewald energy   TEWEN  =    -49543.42352242
  -Hartree energ DENC   =    -17288.59639313
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      3631.61451030
  PAW double counting   =    101747.64421193  -101743.88607241
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -8039.57813924
  atomic energy  EATOM  =     67142.68628395
  ---------------------------------------------------
  free energy    TOTEN  =      -934.57800260 eV

  energy without entropy =     -934.57800260  energy(sigma->0) =     -934.57800260


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




----------------------------------------- Iteration   15(   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    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  :  6374
 total energy-change (2. order) : 0.4109068E-05  (-0.3363256E-05)
 number of electron     863.9999985 magnetization 
 augmentation part      122.8604145 magnetization 

 Broyden mixing:
  rms(total) = 0.64755E-03    rms(broyden)= 0.64719E-03
  rms(prec ) = 0.69068E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.4099
  2.3148  0.8959  1.2145  1.2145

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      3158.96111844
  Ewald energy   TEWEN  =    -49543.42352242
  -Hartree energ DENC   =    -17288.60010068
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      3631.61488530
  PAW double counting   =    101747.78205870  -101744.02397867
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -8039.57474310
  atomic energy  EATOM  =     67142.68628395
  ---------------------------------------------------
  free energy    TOTEN  =      -934.57799849 eV

  energy without entropy =     -934.57799849  energy(sigma->0) =     -934.57799849


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




----------------------------------------- Iteration   15(   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    0.88: 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  :  4744
 total energy-change (2. order) :-0.2650340E-06  (-0.1053548E-05)
 number of electron     863.9999985 magnetization 
 augmentation part      122.8603870 magnetization 

 Broyden mixing:
  rms(total) = 0.27474E-03    rms(broyden)= 0.27460E-03
  rms(prec ) = 0.30189E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.4426
  2.4267  1.0737  1.0737  1.3195  1.3195

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      3158.96111844
  Ewald energy   TEWEN  =    -49543.42352242
  -Hartree energ DENC   =    -17288.59896442
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      3631.61488005
  PAW double counting   =    101747.87984714  -101744.12154279
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -8039.57609870
  atomic energy  EATOM  =     67142.68628395
  ---------------------------------------------------
  free energy    TOTEN  =      -934.57799876 eV

  energy without entropy =     -934.57799876  energy(sigma->0) =     -934.57799876


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




----------------------------------------- Iteration   15(   7)  ---------------------------------------


    POTLOK:  cpu time    0.03: real time    0.03
    SETDIJ:  cpu time    0.01: real time    0.01
    EDDIAG:  cpu time    0.34: real time    0.34
  RMM-DIIS:  cpu time    0.57: real time    0.57
    ORTHCH:  cpu time    0.12: real time    0.12
       DOS:  cpu time    0.00: real time    0.00
    --------------------------------------------
      LOOP:  cpu time    1.08: real time    1.08

 eigenvalue-minimisations  :  2823
 total energy-change (2. order) :-0.7665949E-07  (-0.2870295E-06)
 number of electron     863.9999985 magnetization 
 augmentation part      122.8603870 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      3158.96111844
  Ewald energy   TEWEN  =    -49543.42352242
  -Hartree energ DENC   =    -17288.59761948
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      3631.61481068
  PAW double counting   =    101747.88693835  -101744.12834622
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -8039.57766213
  atomic energy  EATOM  =     67142.68628395
  ---------------------------------------------------
  free energy    TOTEN  =      -934.57799883 eV

  energy without entropy =     -934.57799883  energy(sigma->0) =     -934.57799883


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




 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 -71.5186       2 -71.4592       3 -71.5017       4 -71.5007       5 -71.4600
       6 -71.5176       7 -71.5176       8 -71.4686       9 -71.4780      10 -71.4770
      11 -71.4693      12 -71.5176      13 -71.4860      14 -71.4485      15 -71.4896
      16 -71.4889      17 -71.4492      18 -71.4861      19 -71.4825      20 -71.4785
      21 -71.4692      22 -71.4680      23 -71.4784      24 -71.4842      25 -71.4903
      26 -71.4870      27 -71.5517      28 -71.5505      29 -71.4870      30 -71.4921
      31 -71.5090      32 -71.4866      33 -71.5144      34 -71.5129      35 -71.4867
      36 -71.5105      37 -71.7480      38 -71.7259      39 -71.6934      40 -71.6931
      41 -71.7266      42 -71.7488      43 -71.7376      44 -71.7288      45 -71.6949
      46 -71.6943      47 -71.7293      48 -71.7389      49 -71.7226      50 -71.7242
      51 -71.7061      52 -71.7058      53 -71.7249      54 -71.7238      55 -71.6980
      56 -71.6913      57 -71.6918      58 -71.6909      59 -71.6915      60 -71.6984
      61 -71.7564      62 -71.6890      63 -71.6887      64 -71.6872      65 -71.6896
      66 -71.7566      67 -71.7287      68 -71.6865      69 -71.6999      70 -71.6988
      71 -71.6866      72 -71.7288      73 -71.3587      74 -71.0856      75 -71.1574
      76 -71.1563      77 -71.0864      78 -71.3601      79 -44.6620      80 -44.5805
      81 -44.6178      82 -44.6166      83 -44.5809      84 -44.6630      85 -44.7251
      86 -44.5988      87 -44.6213      88 -44.6203      89 -44.5992      90 -44.7267
      91 -44.6126      92 -44.5867      93 -44.6149      94 -44.6139      95 -44.5870
      96 -44.6135      97 -44.7888      98 -44.9446      99 -44.8805     100 -44.9444
     101 -44.7896     102 -44.8815     103 -44.8307     104 -44.8602     105 -44.9070
     106 -44.9057     107 -44.8602     108 -44.8312     109 -86.5441     110 -86.5365
     111 -86.5382     112 -86.5373     113 -86.5372     114 -86.5443     115 -86.5974
     116 -86.5381     117 -86.5367     118 -86.5353     119 -86.5388     120 -86.5982
     121 -86.5613     122 -86.5345     123 -86.5439     124 -86.5431     125 -86.5349
     126 -86.5619     127 -35.8295     128 -35.7640     129 -36.3453     130 -36.3389
     131 -35.7632     132 -35.8290
 
 
 
 E-fermi :   2.0625     XC(G=0): -10.0060     alpha+bet :-11.5698


 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -36.0515      2.00000
      2     -36.0514      2.00000
      3     -36.0215      2.00000
      4     -36.0202      2.00000
      5     -35.9961      2.00000
      6     -35.9951      2.00000
      7     -35.9815      2.00000
      8     -35.9814      2.00000
      9     -35.9494      2.00000
     10     -35.9489      2.00000
     11     -35.9119      2.00000
     12     -35.9111      2.00000
     13     -35.8455      2.00000
     14     -35.8439      2.00000
     15     -35.7901      2.00000
     16     -35.7890      2.00000
     17     -35.7452      2.00000
     18     -35.7443      2.00000
     19     -35.7434      2.00000
     20     -35.7425      2.00000
     21     -35.7412      2.00000
     22     -35.7401      2.00000
     23     -35.7393      2.00000
     24     -35.7383      2.00000
     25     -35.7225      2.00000
     26     -35.7219      2.00000
     27     -35.7099      2.00000
     28     -35.7096      2.00000
     29     -35.7047      2.00000
     30     -35.7039      2.00000
     31     -18.3185      2.00000
     32     -18.2978      2.00000
     33     -18.2903      2.00000
     34     -18.2782      2.00000
     35     -18.2697      2.00000
     36     -18.2526      2.00000
     37     -18.2512      2.00000
     38     -18.2482      2.00000
     39     -18.2456      2.00000
     40     -18.2235      2.00000
     41     -18.2221      2.00000
     42     -18.1686      2.00000
     43     -18.1642      2.00000
     44     -18.1562      2.00000
     45     -18.1512      2.00000
     46     -18.1490      2.00000
     47     -18.0688      2.00000
     48     -18.0639      2.00000
     49     -17.5619      2.00000
     50     -17.4497      2.00000
     51     -17.4412      2.00000
     52     -17.3052      2.00000
     53     -17.2963      2.00000
     54     -17.2710      2.00000
     55     -17.2436      2.00000
     56     -17.2418      2.00000
     57     -17.2318      2.00000
     58     -17.2291      2.00000
     59     -17.2269      2.00000
     60     -17.2264      2.00000
     61     -17.2173      2.00000
     62     -17.1911      2.00000
     63     -17.1836      2.00000
     64     -17.1773      2.00000
     65     -17.1762      2.00000
     66     -17.1718      2.00000
     67     -17.1627      2.00000
     68     -17.1470      2.00000
     69     -17.1296      2.00000
     70     -17.1136      2.00000
     71     -17.1044      2.00000
     72     -17.1043      2.00000
     73     -17.0888      2.00000
     74     -17.0881      2.00000
     75     -17.0805      2.00000
     76     -17.0777      2.00000
     77     -17.0747      2.00000
     78     -17.0724      2.00000
     79     -17.0667      2.00000
     80     -17.0529      2.00000
     81     -17.0521      2.00000
     82     -17.0445      2.00000
     83     -17.0412      2.00000
     84     -17.0387      2.00000
     85     -17.0352      2.00000
     86     -17.0315      2.00000
     87     -17.0281      2.00000
     88     -17.0042      2.00000
     89     -16.9913      2.00000
     90     -16.9677      2.00000
     91     -16.9599      2.00000
     92     -16.9509      2.00000
     93     -16.9359      2.00000
     94     -16.9353      2.00000
     95     -16.9277      2.00000
     96     -16.9226      2.00000
     97     -16.9131      2.00000
     98     -16.8959      2.00000
     99     -16.8924      2.00000
    100     -16.8901      2.00000
    101     -16.8857      2.00000
    102     -16.8848      2.00000
    103     -16.8808      2.00000
    104     -16.8754      2.00000
    105     -16.8734      2.00000
    106     -16.8680      2.00000
    107     -16.8612      2.00000
    108     -16.8602      2.00000
    109     -16.8536      2.00000
    110     -16.8512      2.00000
    111     -16.8478      2.00000
    112     -16.8440      2.00000
    113     -16.8403      2.00000
    114     -16.8368      2.00000
    115     -16.8344      2.00000
    116     -16.8048      2.00000
    117     -16.7995      2.00000
    118     -16.7897      2.00000
    119     -16.7813      2.00000
    120     -16.7732      2.00000
    121     -16.7694      2.00000
    122     -16.7381      2.00000
    123     -16.7352      2.00000
    124     -16.7046      2.00000
    125     -16.6958      2.00000
    126     -16.6929      2.00000
    127     -16.6830      2.00000
    128     -16.6803      2.00000
    129     -16.6791      2.00000
    130     -16.6751      2.00000
    131     -16.6449      2.00000
    132     -16.6411      2.00000
    133     -16.6389      2.00000
    134     -16.6307      2.00000
    135     -16.6142      2.00000
    136     -16.6077      2.00000
    137     -16.5932      2.00000
    138     -16.5884      2.00000
    139     -15.5852      2.00000
    140     -15.4436      2.00000
    141     -15.4414      2.00000
    142     -15.4360      2.00000
    143     -15.4209      2.00000
    144     -15.3868      2.00000
    145     -15.3804      2.00000
    146     -15.3758      2.00000
    147     -15.3747      2.00000
    148     -15.3540      2.00000
    149     -15.3514      2.00000
    150     -15.3496      2.00000
    151     -15.3205      2.00000
    152     -15.3170      2.00000
    153     -15.3106      2.00000
    154     -15.3031      2.00000
    155     -15.2813      2.00000
    156     -15.2431      2.00000
    157     -15.2413      2.00000
    158     -15.2313      2.00000
    159     -15.2273      2.00000
    160     -15.2205      2.00000
    161     -15.2197      2.00000
    162     -15.2036      2.00000
    163     -15.2016      2.00000
    164     -15.1904      2.00000
    165     -15.1901      2.00000
    166     -15.1890      2.00000
    167     -15.1829      2.00000
    168     -15.1768      2.00000
    169     -15.1723      2.00000
    170     -15.1671      2.00000
    171     -15.1641      2.00000
    172     -15.1623      2.00000
    173     -15.1416      2.00000
    174     -15.1377      2.00000
    175     -15.1110      2.00000
    176     -15.1025      2.00000
    177     -15.0916      2.00000
    178     -15.0847      2.00000
    179     -15.0818      2.00000
    180     -15.0797      2.00000
    181     -15.0793      2.00000
    182     -15.0559      2.00000
    183     -15.0527      2.00000
    184     -15.0411      2.00000
    185     -15.0351      2.00000
    186     -15.0344      2.00000
    187     -15.0334      2.00000
    188     -15.0278      2.00000
    189     -15.0094      2.00000
    190     -14.9850      2.00000
    191     -14.9490      2.00000
    192     -14.9473      2.00000
    193     -14.9299      2.00000
    194     -14.8360      2.00000
    195     -14.7514      2.00000
    196     -14.7337      2.00000
    197     -14.6548      2.00000
    198     -14.6410      2.00000
    199      -5.3260      2.00000
    200      -5.1811      2.00000
    201      -5.1744      2.00000
    202      -5.0031      2.00000
    203      -4.9918      2.00000
    204      -4.9346      2.00000
    205      -4.9233      2.00000
    206      -4.9094      2.00000
    207      -4.9024      2.00000
    208      -4.9013      2.00000
    209      -4.8969      2.00000
    210      -4.8553      2.00000
    211      -4.8417      2.00000
    212      -4.8256      2.00000
    213      -4.8171      2.00000
    214      -4.8164      2.00000
    215      -4.8139      2.00000
    216      -4.8129      2.00000
    217      -3.3811      2.00000
    218      -3.1309      2.00000
    219      -3.0786      2.00000
    220      -3.0746      2.00000
    221      -3.0285      2.00000
    222      -3.0209      2.00000
    223      -3.0158      2.00000
    224      -3.0154      2.00000
    225      -3.0005      2.00000
    226      -2.9914      2.00000
    227      -2.9896      2.00000
    228      -2.9831      2.00000
    229      -2.9780      2.00000
    230      -2.9683      2.00000
    231      -2.9638      2.00000
    232      -2.9285      2.00000
    233      -2.9280      2.00000
    234      -2.9261      2.00000
    235      -2.8664      2.00000
    236      -2.8435      2.00000
    237      -2.8199      2.00000
    238      -2.7800      2.00000
    239      -2.7695      2.00000
    240      -2.7501      2.00000
    241      -2.7472      2.00000
    242      -2.7149      2.00000
    243      -2.6929      2.00000
    244      -2.6559      2.00000
    245      -2.6464      2.00000
    246      -2.6422      2.00000
    247      -2.6415      2.00000
    248      -2.6294      2.00000
    249      -2.6097      2.00000
    250      -2.6036      2.00000
    251      -2.5716      2.00000
    252      -2.5548      2.00000
    253      -2.5483      2.00000
    254      -2.5457      2.00000
    255      -2.5456      2.00000
    256      -2.5437      2.00000
    257      -2.4807      2.00000
    258      -2.4778      2.00000
    259      -2.4670      2.00000
    260      -2.4598      2.00000
    261      -2.4588      2.00000
    262      -2.4584      2.00000
    263      -2.4355      2.00000
    264      -2.4331      2.00000
    265      -2.4172      2.00000
    266      -2.4164      2.00000
    267      -2.4153      2.00000
    268      -2.4149      2.00000
    269      -2.4074      2.00000
    270      -2.3557      2.00000
    271      -2.3337      2.00000
    272      -2.3280      2.00000
    273      -2.3187      2.00000
    274      -2.1485      2.00000
    275      -1.8792      2.00000
    276      -1.7470      2.00000
    277      -1.1046      2.00000
    278      -1.0904      2.00000
    279      -1.0828      2.00000
    280      -1.0597      2.00000
    281      -1.0409      2.00000
    282      -1.0060      2.00000
    283      -0.8785      2.00000
    284      -0.8678      2.00000
    285      -0.8670      2.00000
    286      -0.8666      2.00000
    287      -0.7871      2.00000
    288      -0.7867      2.00000
    289      -0.7415      2.00000
    290      -0.7376      2.00000
    291      -0.7154      2.00000
    292      -0.6872      2.00000
    293      -0.6810      2.00000
    294      -0.6790      2.00000
    295      -0.6734      2.00000
    296      -0.6675      2.00000
    297      -0.6602      2.00000
    298      -0.6109      2.00000
    299      -0.5276      2.00000
    300      -0.5157      2.00000
    301      -0.5144      2.00000
    302      -0.5109      2.00000
    303      -0.5031      2.00000
    304      -0.4939      2.00000
    305      -0.4928      2.00000
    306      -0.4631      2.00000
    307      -0.4623      2.00000
    308      -0.4607      2.00000
    309      -0.4581      2.00000
    310      -0.4484      2.00000
    311      -0.4386      2.00000
    312      -0.4013      2.00000
    313      -0.3969      2.00000
    314      -0.3828      2.00000
    315      -0.3687      2.00000
    316      -0.3657      2.00000
    317      -0.3540      2.00000
    318      -0.3454      2.00000
    319      -0.3436      2.00000
    320      -0.3313      2.00000
    321      -0.3194      2.00000
    322      -0.3110      2.00000
    323      -0.3011      2.00000
    324      -0.2695      2.00000
    325      -0.2683      2.00000
    326      -0.2637      2.00000
    327      -0.2571      2.00000
    328      -0.2439      2.00000
    329      -0.0622      2.00000
    330      -0.0522      2.00000
    331       0.0159      2.00000
    332       0.0171      2.00000
    333       0.0401      2.00000
    334       0.0444      2.00000
    335       0.0462      2.00000
    336       0.0525      2.00000
    337       0.0572      2.00000
    338       0.0960      2.00000
    339       0.1047      2.00000
    340       0.1174      2.00000
    341       0.1199      2.00000
    342       0.1315      2.00000
    343       0.1430      2.00000
    344       0.1788      2.00000
    345       0.1840      2.00000
    346       0.1856      2.00000
    347       0.1951      2.00000
    348       0.1974      2.00000
    349       0.2034      2.00000
    350       0.2055      2.00000
    351       0.2343      2.00000
    352       0.2420      2.00000
    353       0.2636      2.00000
    354       0.2663      2.00000
    355       0.2730      2.00000
    356       0.2762      2.00000
    357       0.2884      2.00000
    358       0.3067      2.00000
    359       0.3682      2.00000
    360       0.3876      2.00000
    361       0.4014      2.00000
    362       0.4041      2.00000
    363       0.4164      2.00000
    364       0.4613      2.00000
    365       0.4701      2.00000
    366       0.6859      2.00000
    367       0.8627      2.00000
    368       0.8664      2.00000
    369       0.9060      2.00000
    370       0.9271      2.00000
    371       0.9479      2.00000
    372       0.9610      2.00000
    373       0.9666      2.00000
    374       0.9718      2.00000
    375       0.9854      2.00000
    376       0.9945      2.00000
    377       1.0244      2.00000
    378       1.0269      2.00000
    379       1.0655      2.00000
    380       1.1199      2.00000
    381       1.1372      2.00000
    382       1.1858      2.00000
    383       1.1938      2.00000
    384       1.2080      2.00000
    385       1.2367      2.00000
    386       1.2515      2.00000
    387       1.2523      2.00000
    388       1.2546      2.00000
    389       1.2588      2.00000
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    520       9.8468      0.00000
    521       9.8485      0.00000
    522       9.8719      0.00000

 k-point     3 :       0.0000    0.5000    0.0000
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      2     -36.0514      2.00000
      3     -36.0215      2.00000
      4     -36.0202      2.00000
      5     -35.9961      2.00000
      6     -35.9951      2.00000
      7     -35.9815      2.00000
      8     -35.9814      2.00000
      9     -35.9494      2.00000
     10     -35.9489      2.00000
     11     -35.9119      2.00000
     12     -35.9111      2.00000
     13     -35.8455      2.00000
     14     -35.8439      2.00000
     15     -35.7901      2.00000
     16     -35.7890      2.00000
     17     -35.7453      2.00000
     18     -35.7443      2.00000
     19     -35.7434      2.00000
     20     -35.7425      2.00000
     21     -35.7412      2.00000
     22     -35.7401      2.00000
     23     -35.7393      2.00000
     24     -35.7383      2.00000
     25     -35.7225      2.00000
     26     -35.7219      2.00000
     27     -35.7099      2.00000
     28     -35.7096      2.00000
     29     -35.7047      2.00000
     30     -35.7039      2.00000
     31     -18.3141      2.00000
     32     -18.3039      2.00000
     33     -18.2948      2.00000
     34     -18.2932      2.00000
     35     -18.2791      2.00000
     36     -18.2742      2.00000
     37     -18.2558      2.00000
     38     -18.2352      2.00000
     39     -18.2255      2.00000
     40     -18.2160      2.00000
     41     -18.2154      2.00000
     42     -18.2076      2.00000
     43     -18.1661      2.00000
     44     -18.1588      2.00000
     45     -18.1299      2.00000
     46     -18.1240      2.00000
     47     -18.1203      2.00000
     48     -18.0291      2.00000
     49     -17.4113      2.00000
     50     -17.3942      2.00000
     51     -17.3706      2.00000
     52     -17.3614      2.00000
     53     -17.3477      2.00000
     54     -17.3431      2.00000
     55     -17.2709      2.00000
     56     -17.2519      2.00000
     57     -17.2417      2.00000
     58     -17.2376      2.00000
     59     -17.2212      2.00000
     60     -17.2134      2.00000
     61     -17.2069      2.00000
     62     -17.1996      2.00000
     63     -17.1932      2.00000
     64     -17.1883      2.00000
     65     -17.1761      2.00000
     66     -17.1580      2.00000
     67     -17.1508      2.00000
     68     -17.1474      2.00000
     69     -17.1384      2.00000
     70     -17.1259      2.00000
     71     -17.1214      2.00000
     72     -17.1193      2.00000
     73     -17.1152      2.00000
     74     -17.1105      2.00000
     75     -17.1021      2.00000
     76     -17.0846      2.00000
     77     -17.0715      2.00000
     78     -17.0601      2.00000
     79     -17.0560      2.00000
     80     -17.0493      2.00000
     81     -17.0468      2.00000
     82     -17.0390      2.00000
     83     -17.0384      2.00000
     84     -17.0366      2.00000
     85     -17.0192      2.00000
     86     -17.0167      2.00000
     87     -17.0017      2.00000
     88     -16.9908      2.00000
     89     -16.9880      2.00000
     90     -16.9774      2.00000
     91     -16.9561      2.00000
     92     -16.9510      2.00000
     93     -16.9429      2.00000
     94     -16.9345      2.00000
     95     -16.9258      2.00000
     96     -16.9192      2.00000
     97     -16.9122      2.00000
     98     -16.9027      2.00000
     99     -16.8969      2.00000
    100     -16.8940      2.00000
    101     -16.8924      2.00000
    102     -16.8879      2.00000
    103     -16.8832      2.00000
    104     -16.8779      2.00000
    105     -16.8732      2.00000
    106     -16.8726      2.00000
    107     -16.8648      2.00000
    108     -16.8593      2.00000
    109     -16.8493      2.00000
    110     -16.8470      2.00000
    111     -16.8435      2.00000
    112     -16.8419      2.00000
    113     -16.8409      2.00000
    114     -16.8267      2.00000
    115     -16.8138      2.00000
    116     -16.8023      2.00000
    117     -16.8018      2.00000
    118     -16.7926      2.00000
    119     -16.7814      2.00000
    120     -16.7785      2.00000
    121     -16.7707      2.00000
    122     -16.7700      2.00000
    123     -16.7276      2.00000
    124     -16.7211      2.00000
    125     -16.7194      2.00000
    126     -16.7064      2.00000
    127     -16.6846      2.00000
    128     -16.6777      2.00000
    129     -16.6641      2.00000
    130     -16.6578      2.00000
    131     -16.6428      2.00000
    132     -16.6424      2.00000
    133     -16.6225      2.00000
    134     -16.6161      2.00000
    135     -16.6157      2.00000
    136     -16.6157      2.00000
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    138     -16.5930      2.00000
    139     -15.5168      2.00000
    140     -15.4853      2.00000
    141     -15.4377      2.00000
    142     -15.4242      2.00000
    143     -15.4239      2.00000
    144     -15.4161      2.00000
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    146     -15.3847      2.00000
    147     -15.3703      2.00000
    148     -15.3547      2.00000
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    150     -15.3387      2.00000
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    154     -15.3030      2.00000
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    156     -15.2994      2.00000
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    159     -15.2434      2.00000
    160     -15.2424      2.00000
    161     -15.2188      2.00000
    162     -15.2116      2.00000
    163     -15.2109      2.00000
    164     -15.2075      2.00000
    165     -15.1948      2.00000
    166     -15.1923      2.00000
    167     -15.1753      2.00000
    168     -15.1655      2.00000
    169     -15.1606      2.00000
    170     -15.1566      2.00000
    171     -15.1370      2.00000
    172     -15.1332      2.00000
    173     -15.1149      2.00000
    174     -15.1053      2.00000
    175     -15.1039      2.00000
    176     -15.0925      2.00000
    177     -15.0832      2.00000
    178     -15.0796      2.00000
    179     -15.0709      2.00000
    180     -15.0665      2.00000
    181     -15.0592      2.00000
    182     -15.0577      2.00000
    183     -15.0558      2.00000
    184     -15.0548      2.00000
    185     -15.0492      2.00000
    186     -15.0397      2.00000
    187     -15.0334      2.00000
    188     -15.0013      2.00000
    189     -14.9975      2.00000
    190     -14.9935      2.00000
    191     -14.9709      2.00000
    192     -14.9500      2.00000
    193     -14.9031      2.00000
    194     -14.8276      2.00000
    195     -14.7362      2.00000
    196     -14.7277      2.00000
    197     -14.6533      2.00000
    198     -14.6437      2.00000
    199      -5.1979      2.00000
    200      -5.1195      2.00000
    201      -5.0881      2.00000
    202      -5.0760      2.00000
    203      -4.9949      2.00000
    204      -4.9943      2.00000
    205      -4.9939      2.00000
    206      -4.9450      2.00000
    207      -4.9209      2.00000
    208      -4.9171      2.00000
    209      -4.9070      2.00000
    210      -4.9048      2.00000
    211      -4.8463      2.00000
    212      -4.8368      2.00000
    213      -4.8268      2.00000
    214      -4.7947      2.00000
    215      -4.7797      2.00000
    216      -4.7380      2.00000
    217      -3.3676      2.00000
    218      -3.3009      2.00000
    219      -3.2474      2.00000
    220      -3.2118      2.00000
    221      -3.2084      2.00000
    222      -3.1922      2.00000
    223      -3.1889      2.00000
    224      -3.0227      2.00000
    225      -2.9894      2.00000
    226      -2.9869      2.00000
    227      -2.9676      2.00000
    228      -2.9518      2.00000
    229      -2.9498      2.00000
    230      -2.9198      2.00000
    231      -2.8816      2.00000
    232      -2.8813      2.00000
    233      -2.8647      2.00000
    234      -2.8612      2.00000
    235      -2.8550      2.00000
    236      -2.8460      2.00000
    237      -2.8350      2.00000
    238      -2.8241      2.00000
    239      -2.8226      2.00000
    240      -2.7988      2.00000
    241      -2.7934      2.00000
    242      -2.7839      2.00000
    243      -2.7439      2.00000
    244      -2.6821      2.00000
    245      -2.6576      2.00000
    246      -2.6392      2.00000
    247      -2.6293      2.00000
    248      -2.6232      2.00000
    249      -2.6206      2.00000
    250      -2.6084      2.00000
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    256      -2.4650      2.00000
    257      -2.4609      2.00000
    258      -2.4486      2.00000
    259      -2.4456      2.00000
    260      -2.4337      2.00000
    261      -2.4256      2.00000
    262      -2.4252      2.00000
    263      -2.4171      2.00000
    264      -2.3742      2.00000
    265      -2.3672      2.00000
    266      -2.3512      2.00000
    267      -2.3432      2.00000
    268      -2.3371      2.00000
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    275      -1.8820      2.00000
    276      -1.7336      2.00000
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    278      -1.0051      2.00000
    279      -0.9987      2.00000
    280      -0.9784      2.00000
    281      -0.9713      2.00000
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    283      -0.9462      2.00000
    284      -0.8394      2.00000
    285      -0.8386      2.00000
    286      -0.8100      2.00000
    287      -0.7982      2.00000
    288      -0.7907      2.00000
    289      -0.7801      2.00000
    290      -0.7775      2.00000
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    292      -0.6806      2.00000
    293      -0.6763      2.00000
    294      -0.6193      2.00000
    295      -0.6163      2.00000
    296      -0.5865      2.00000
    297      -0.5715      2.00000
    298      -0.5698      2.00000
    299      -0.5627      2.00000
    300      -0.5521      2.00000
    301      -0.5464      2.00000
    302      -0.5462      2.00000
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    311      -0.4401      2.00000
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    314      -0.3985      2.00000
    315      -0.3902      2.00000
    316      -0.3486      2.00000
    317      -0.3419      2.00000
    318      -0.3362      2.00000
    319      -0.3120      2.00000
    320      -0.3119      2.00000
    321      -0.3104      2.00000
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    323      -0.2754      2.00000
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    333      -0.0536      2.00000
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    335      -0.0368      2.00000
    336      -0.0365      2.00000
    337       0.0394      2.00000
    338       0.0482      2.00000
    339       0.0667      2.00000
    340       0.0976      2.00000
    341       0.1041      2.00000
    342       0.1070      2.00000
    343       0.1513      2.00000
    344       0.1522      2.00000
    345       0.1632      2.00000
    346       0.1705      2.00000
    347       0.1811      2.00000
    348       0.1857      2.00000
    349       0.2072      2.00000
    350       0.2180      2.00000
    351       0.2369      2.00000
    352       0.2375      2.00000
    353       0.2698      2.00000
    354       0.3072      2.00000
    355       0.3230      2.00000
    356       0.3367      2.00000
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    358       0.4231      2.00000
    359       0.4310      2.00000
    360       0.4574      2.00000
    361       0.4843      2.00000
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    363       0.5056      2.00000
    364       0.5112      2.00000
    365       0.5183      2.00000
    366       0.5658      2.00000
    367       0.8445      2.00000
    368       0.8787      2.00000
    369       0.9012      2.00000
    370       0.9039      2.00000
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    372       0.9559      2.00000
    373       0.9683      2.00000
    374       1.0055      2.00000
    375       1.0705      2.00000
    376       1.0729      2.00000
    377       1.0918      2.00000
    378       1.1013      2.00000
    379       1.1082      2.00000
    380       1.1487      2.00000
    381       1.1489      2.00000
    382       1.1635      2.00000
    383       1.1719      2.00000
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    395       1.3087      2.00000
    396       1.3190      2.00000
    397       1.3344      2.00000
    398       1.3428      2.00000
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    400       1.3642      2.00000
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    411       1.5089      2.00000
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    433       7.5871      0.00000
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    450       8.7353      0.00000
    451       8.7482      0.00000
    452       8.7668      0.00000
    453       8.8115      0.00000
    454       8.8444      0.00000
    455       8.8563      0.00000
    456       8.8639      0.00000
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    460       8.9382      0.00000
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    522       9.8688      0.00000

 k-point     4 :       0.5000    0.5000    0.0000
  band No.  band energies     occupation 
      1     -36.0515      2.00000
      2     -36.0514      2.00000
      3     -36.0215      2.00000
      4     -36.0202      2.00000
      5     -35.9961      2.00000
      6     -35.9951      2.00000
      7     -35.9815      2.00000
      8     -35.9814      2.00000
      9     -35.9494      2.00000
     10     -35.9489      2.00000
     11     -35.9119      2.00000
     12     -35.9111      2.00000
     13     -35.8455      2.00000
     14     -35.8439      2.00000
     15     -35.7901      2.00000
     16     -35.7890      2.00000
     17     -35.7453      2.00000
     18     -35.7443      2.00000
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    522       9.8773      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
 12.378 -15.077   0.026  -0.066  -0.040  -0.032   0.083   0.050
-15.077  18.384  -0.033   0.084   0.051   0.041  -0.106  -0.064
  0.026  -0.033  -8.572   0.029   0.019  10.316  -0.039  -0.026
 -0.066   0.084   0.029  -8.649  -0.051  -0.039  10.418   0.068
 -0.040   0.051   0.019  -0.051  -8.595  -0.026   0.068  10.347
 -0.032   0.041  10.316  -0.039  -0.026 -12.265   0.052   0.035
  0.083  -0.106  -0.039  10.418   0.068   0.052 -12.402  -0.091
  0.050  -0.064  -0.026   0.068  10.347   0.035  -0.091 -12.306
 total augmentation occupancy for first ion, spin component:           1
  2.915   0.520  -0.096   0.250   0.155  -0.041   0.110   0.068
  0.520   0.137  -0.091   0.234   0.143  -0.022   0.061   0.037
 -0.096  -0.091   2.211  -0.044  -0.040   0.266  -0.041  -0.029
  0.250   0.234  -0.044   2.381   0.106  -0.041   0.381   0.076
  0.155   0.143  -0.040   0.106   2.250  -0.029   0.076   0.298
 -0.041  -0.022   0.266  -0.041  -0.029   0.036  -0.012  -0.008
  0.110   0.061  -0.041   0.381   0.076  -0.012   0.071   0.023
  0.068   0.037  -0.029   0.076   0.298  -0.008   0.023   0.046


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


    CHARGE:  cpu time    0.05: real time    0.05
    FORLOC:  cpu time    0.01: real time    0.01
    FORNL :  cpu time    0.44: real time    0.45
    STRESS:  cpu time    1.34: real time    1.34
    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  3158.96112  3158.96112  3158.96112
  Ewald  -16857.71840-16840.61855-15845.55471     0.94968    -4.32668   -88.74952
  Hartree  5606.93362  5620.76420  6060.89742     0.04287    -6.63977   -23.91031
  E(xc)   -4053.24740 -4053.27553 -4048.53014     0.00694    -0.02232    -0.25651
  Local   -2012.08824 -2048.01669 -3395.16962    -0.41512     9.91992    95.48355
  n-local -2180.07596 -2181.31142 -2195.79558     0.07891     0.52148    -0.91075
  augment  1163.92733  1164.50928  1163.99026    -0.05933     0.07309     1.15706
  Kinetic 15126.55471 15135.20837 15055.72312    -0.15807     0.09779    19.06866
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total     -46.75323   -43.77923   -45.47812     0.44588    -0.37648     1.88217
  in kB     -45.71872   -42.81053   -44.47183     0.43601    -0.36815     1.84053
  external pressure =      -44.33 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
 -----------------------------------------------------------------------------------------------
   0.850E+02 -.114E+01 0.101E+03   -.101E+03 0.117E+02 -.127E+03   0.163E+02 -.105E+02 0.269E+02   -.475E-03 -.116E-03 -.810E-05
   0.838E+02 -.120E+01 0.927E+02   -.990E+02 0.124E+02 -.121E+03   0.152E+02 -.112E+02 0.278E+02   0.115E-03 -.174E-03 -.139E-03
   0.935E+02 0.670E+01 0.112E+03   -.110E+03 0.289E+01 -.139E+03   0.169E+02 -.959E+01 0.272E+02   -.201E-03 -.164E-04 0.737E-03
   -.935E+02 -.670E+01 -.112E+03   0.110E+03 -.289E+01 0.139E+03   -.169E+02 0.959E+01 -.272E+02   0.199E-03 0.321E-04 -.608E-03
   -.839E+02 0.120E+01 -.927E+02   0.991E+02 -.124E+02 0.120E+03   -.152E+02 0.112E+02 -.278E+02   -.109E-03 0.187E-03 0.234E-03
   -.850E+02 0.111E+01 -.101E+03   0.101E+03 -.116E+02 0.127E+03   -.163E+02 0.105E+02 -.269E+02   0.487E-03 0.105E-03 -.190E-03
   -.448E+02 0.759E+02 0.996E+02   0.452E+02 -.960E+02 -.127E+03   -.399E+00 0.201E+02 0.272E+02   0.431E-04 0.175E-03 -.699E-03
   -.400E+02 0.753E+02 0.914E+02   0.382E+02 -.947E+02 -.119E+03   0.174E+01 0.193E+02 0.274E+02   -.438E-04 -.897E-04 -.424E-04
   -.517E+02 0.793E+02 0.110E+03   0.533E+02 -.998E+02 -.137E+03   -.167E+01 0.206E+02 0.265E+02   -.224E-03 0.190E-03 0.349E-03
   0.516E+02 -.793E+02 -.110E+03   -.533E+02 0.998E+02 0.137E+03   0.166E+01 -.206E+02 -.265E+02   0.210E-03 -.201E-03 -.241E-03
   0.400E+02 -.753E+02 -.914E+02   -.383E+02 0.947E+02 0.119E+03   -.173E+01 -.193E+02 -.274E+02   0.363E-04 0.102E-03 0.149E-03
   0.448E+02 -.759E+02 -.996E+02   -.452E+02 0.960E+02 0.127E+03   0.406E+00 -.201E+02 -.272E+02   -.338E-04 -.166E-03 0.493E-03
   -.415E+02 -.771E+02 0.999E+02   0.585E+02 0.863E+02 -.128E+03   -.171E+02 -.918E+01 0.277E+02   0.123E-03 -.158E-04 -.401E-03
   -.430E+02 -.714E+02 0.931E+02   0.602E+02 0.793E+02 -.121E+03   -.171E+02 -.790E+01 0.279E+02   0.466E-06 0.124E-03 -.131E-03
   -.413E+02 -.823E+02 0.112E+03   0.579E+02 0.928E+02 -.139E+03   -.166E+02 -.105E+02 0.271E+02   -.532E-04 -.166E-04 0.449E-03
   0.413E+02 0.823E+02 -.112E+03   -.578E+02 -.927E+02 0.139E+03   0.166E+02 0.105E+02 -.271E+02   0.698E-04 0.114E-04 -.337E-03
   0.430E+02 0.714E+02 -.931E+02   -.602E+02 -.793E+02 0.121E+03   0.171E+02 0.791E+01 -.279E+02   0.820E-05 -.141E-03 0.226E-03
   0.415E+02 0.771E+02 -.999E+02   -.585E+02 -.863E+02 0.128E+03   0.171E+02 0.917E+01 -.277E+02   -.121E-03 0.148E-04 0.186E-03
   -.883E+02 -.260E+01 0.975E+02   0.105E+03 -.761E+01 -.125E+03   -.167E+02 0.102E+02 0.273E+02   -.299E-03 0.563E-03 -.131E-02
   -.105E+03 -.727E+01 0.106E+03   0.124E+03 -.127E+01 -.132E+03   -.186E+02 0.854E+01 0.264E+02   -.482E-04 0.136E-03 -.886E-04
   -.899E+02 -.276E+01 0.106E+03   0.108E+03 -.633E+01 -.133E+03   -.179E+02 0.905E+01 0.268E+02   -.748E-03 -.281E-03 0.147E-02
   0.899E+02 0.275E+01 -.106E+03   -.108E+03 0.633E+01 0.133E+03   0.179E+02 -.903E+01 -.268E+02   0.753E-03 0.300E-03 -.151E-02
   0.105E+03 0.726E+01 -.106E+03   -.124E+03 0.127E+01 0.132E+03   0.186E+02 -.854E+01 -.264E+02   0.524E-04 -.138E-03 0.151E-03
   0.883E+02 0.261E+01 -.975E+02   -.105E+03 0.760E+01 0.125E+03   0.167E+02 -.102E+02 -.273E+02   0.288E-03 -.557E-03 0.129E-02
   0.426E+02 -.733E+02 0.913E+02   -.411E+02 0.923E+02 -.119E+03   -.157E+01 -.190E+02 0.273E+02   0.183E-03 0.209E-03 -.151E-02
   0.590E+02 -.845E+02 0.106E+03   -.601E+02 0.104E+03 -.133E+03   0.103E+01 -.199E+02 0.269E+02   0.757E-04 0.106E-03 -.295E-04
   0.482E+02 -.761E+02 0.107E+03   -.473E+02 0.949E+02 -.135E+03   -.879E+00 -.188E+02 0.274E+02   -.505E-03 0.728E-03 0.179E-02
   -.482E+02 0.761E+02 -.107E+03   0.474E+02 -.949E+02 0.135E+03   0.877E+00 0.188E+02 -.274E+02   0.488E-03 -.720E-03 -.186E-02
   -.590E+02 0.845E+02 -.106E+03   0.601E+02 -.104E+03 0.133E+03   -.103E+01 0.199E+02 -.269E+02   -.719E-04 -.965E-04 0.863E-04
   -.426E+02 0.733E+02 -.913E+02   0.410E+02 -.923E+02 0.119E+03   0.157E+01 0.190E+02 -.273E+02   -.189E-03 -.212E-03 0.150E-02
   0.460E+02 0.762E+02 0.901E+02   -.640E+02 -.850E+02 -.117E+03   0.179E+02 0.883E+01 0.267E+02   0.492E-04 -.578E-04 -.148E-02
   0.463E+02 0.953E+02 0.105E+03   -.634E+02 -.107E+03 -.131E+03   0.170E+02 0.114E+02 0.265E+02   -.566E-06 -.151E-03 -.171E-04
   0.419E+02 0.821E+02 0.108E+03   -.588E+02 -.929E+02 -.135E+03   0.169E+02 0.108E+02 0.268E+02   0.398E-04 0.973E-04 0.126E-02
   -.419E+02 -.821E+02 -.108E+03   0.588E+02 0.929E+02 0.135E+03   -.169E+02 -.108E+02 -.268E+02   -.263E-04 -.119E-03 -.130E-02
   -.464E+02 -.953E+02 -.105E+03   0.634E+02 0.107E+03 0.131E+03   -.170E+02 -.114E+02 -.265E+02   -.517E-05 0.148E-03 0.776E-04
   -.461E+02 -.762E+02 -.901E+02   0.640E+02 0.850E+02 0.117E+03   -.179E+02 -.883E+01 -.267E+02   -.355E-04 0.537E-04 0.147E-02
   -.607E+02 -.288E+02 -.268E+01   0.866E+02 0.482E+02 0.287E+01   -.260E+02 -.194E+02 -.181E+00   -.167E-03 0.343E-03 -.137E-02
   -.642E+02 -.218E+02 -.437E+01   0.900E+02 0.406E+02 0.374E+01   -.259E+02 -.188E+02 0.637E+00   -.204E-04 0.777E-04 0.111E-03
   -.648E+02 -.256E+02 0.986E+01   0.904E+02 0.450E+02 -.977E+01   -.257E+02 -.195E+02 -.962E-01   -.119E-03 0.222E-03 0.953E-03
   0.648E+02 0.256E+02 -.989E+01   -.904E+02 -.451E+02 0.980E+01   0.257E+02 0.195E+02 0.936E-01   0.126E-03 -.217E-03 -.878E-03
   0.642E+02 0.218E+02 0.439E+01   -.900E+02 -.406E+02 -.377E+01   0.259E+02 0.188E+02 -.632E+00   0.197E-04 -.835E-04 -.209E-04
   0.607E+02 0.288E+02 0.267E+01   -.866E+02 -.482E+02 -.286E+01   0.260E+02 0.194E+02 0.178E+00   0.175E-03 -.339E-03 0.120E-02
   0.541E+02 -.436E+02 -.593E+01   -.839E+02 0.559E+02 0.631E+01   0.298E+02 -.122E+02 -.387E+00   0.805E-04 -.222E-03 -.134E-02
   0.505E+02 -.453E+02 -.986E+01   -.797E+02 0.581E+02 0.986E+01   0.292E+02 -.128E+02 -.713E-02   -.298E-04 0.211E-03 0.486E-04
   0.560E+02 -.404E+02 0.487E+01   -.859E+02 0.530E+02 -.423E+01   0.299E+02 -.126E+02 -.642E+00   -.656E-04 0.125E-03 0.110E-02
   -.560E+02 0.404E+02 -.488E+01   0.859E+02 -.529E+02 0.424E+01   -.299E+02 0.126E+02 0.644E+00   0.715E-04 -.134E-03 -.103E-02
   -.505E+02 0.454E+02 0.990E+01   0.797E+02 -.582E+02 -.990E+01   -.292E+02 0.128E+02 0.106E-01   0.319E-04 -.222E-03 0.428E-04
   -.541E+02 0.437E+02 0.590E+01   0.839E+02 -.559E+02 -.627E+01   -.298E+02 0.122E+02 0.382E+00   -.913E-04 0.214E-03 0.118E-02
   0.572E+01 0.685E+02 -.577E+00   -.128E+01 -.101E+03 0.211E+00   -.446E+01 0.319E+02 0.374E+00   -.637E-03 0.261E-03 -.933E-03
   0.133E+02 0.672E+02 -.581E+01   -.985E+01 -.990E+02 0.519E+01   -.347E+01 0.317E+02 0.611E+00   0.548E-04 0.596E-04 0.545E-04
   0.957E+01 0.673E+02 0.996E+01   -.562E+01 -.994E+02 -.103E+02   -.396E+01 0.320E+02 0.378E+00   -.214E-03 -.912E-05 0.144E-02
   -.956E+01 -.673E+02 -.995E+01   0.560E+01 0.994E+02 0.103E+02   0.396E+01 -.320E+02 -.378E+00   0.195E-03 0.159E-04 -.136E-02
   -.133E+02 -.672E+02 0.582E+01   0.984E+01 0.989E+02 -.522E+01   0.347E+01 -.317E+02 -.607E+00   -.601E-04 -.548E-04 0.379E-04
   -.573E+01 -.685E+02 0.561E+00   0.130E+01 0.101E+03 -.195E+00   0.445E+01 -.319E+02 -.375E+00   0.631E-03 -.280E-03 0.770E-03
   -.874E+02 0.121E+02 -.428E+01   0.116E+03 0.296E+01 0.487E+01   -.283E+02 -.150E+02 -.627E+00   -.755E-04 -.178E-03 -.149E-02
   -.874E+02 0.119E+02 -.158E+02   0.116E+03 0.273E+01 0.179E+02   -.286E+02 -.147E+02 -.210E+01   0.309E-04 -.213E-03 0.104E-03
   -.874E+02 0.126E+02 0.907E+01   0.116E+03 0.228E+01 -.954E+01   -.285E+02 -.149E+02 0.510E+00   -.906E-04 -.180E-04 0.134E-02
   0.874E+02 -.126E+02 -.902E+01   -.116E+03 -.228E+01 0.949E+01   0.285E+02 0.149E+02 -.501E+00   0.734E-04 0.432E-04 -.127E-02
   0.874E+02 -.119E+02 0.158E+02   -.116E+03 -.272E+01 -.179E+02   0.286E+02 0.147E+02 0.210E+01   -.425E-04 0.213E-03 -.348E-04
   0.874E+02 -.121E+02 0.420E+01   -.116E+03 -.295E+01 -.478E+01   0.283E+02 0.150E+02 0.613E+00   0.667E-04 0.184E-03 0.136E-02
   0.328E+02 -.753E+02 0.301E+01   -.599E+02 0.920E+02 -.401E+01   0.271E+02 -.167E+02 0.104E+01   -.358E-03 -.254E-03 -.675E-03
   0.335E+02 -.833E+02 -.818E+01   -.605E+02 0.101E+03 0.917E+01   0.271E+02 -.176E+02 -.983E+00   0.557E-04 -.133E-04 0.126E-03
   0.325E+02 -.781E+02 0.160E+02   -.596E+02 0.950E+02 -.175E+02   0.272E+02 -.169E+02 0.141E+01   0.104E-03 0.906E-04 0.631E-03
   -.325E+02 0.782E+02 -.161E+02   0.597E+02 -.950E+02 0.175E+02   -.272E+02 0.169E+02 -.141E+01   -.118E-03 -.107E-03 -.556E-03
   -.335E+02 0.833E+02 0.820E+01   0.605E+02 -.101E+03 -.918E+01   -.271E+02 0.176E+02 0.980E+00   -.557E-04 0.863E-05 -.584E-04
   -.328E+02 0.753E+02 -.301E+01   0.599E+02 -.920E+02 0.401E+01   -.271E+02 0.167E+02 -.104E+01   0.372E-03 0.255E-03 0.524E-03
   0.464E+02 0.682E+02 -.100E+02   -.471E+02 -.100E+03 0.112E+02   0.665E+00 0.318E+02 -.117E+01   -.189E-03 -.322E-03 -.114E-02
   0.541E+02 0.709E+02 -.144E+02   -.557E+02 -.103E+03 0.162E+02   0.160E+01 0.322E+02 -.177E+01   0.848E-05 -.967E-04 0.177E-03
   0.539E+02 0.669E+02 0.745E+01   -.552E+02 -.988E+02 -.777E+01   0.130E+01 0.320E+02 0.312E+00   0.176E-04 -.236E-03 0.923E-03
   -.539E+02 -.668E+02 -.743E+01   0.552E+02 0.988E+02 0.774E+01   -.130E+01 -.320E+02 -.305E+00   -.225E-05 0.216E-03 -.849E-03
   -.541E+02 -.709E+02 0.144E+02   0.557E+02 0.103E+03 -.162E+02   -.160E+01 -.322E+02 0.177E+01   -.120E-04 0.907E-04 -.111E-03
   -.464E+02 -.681E+02 0.100E+02   0.471E+02 0.100E+03 -.112E+02   -.663E+00 -.318E+02 0.116E+01   0.178E-03 0.328E-03 0.101E-02
   0.212E+02 -.132E+01 -.466E+02   -.329E+02 0.426E+00 0.784E+02   0.116E+02 0.938E+00 -.317E+02   0.387E-03 -.174E-03 -.143E-02
   0.487E+00 0.103E+00 -.487E+02   -.264E+00 -.229E+00 0.813E+02   -.229E+00 0.129E+00 -.326E+02   -.403E-04 0.113E-04 0.166E-03
   0.182E+00 -.133E+01 0.363E+02   0.945E-02 0.161E+01 -.687E+02   -.222E+00 -.268E+00 0.324E+02   -.103E-03 0.839E-04 0.132E-02
   -.179E+00 0.132E+01 -.363E+02   -.874E-02 -.160E+01 0.688E+02   0.219E+00 0.265E+00 -.324E+02   0.118E-03 -.792E-04 -.129E-02
   -.483E+00 -.926E-01 0.487E+02   0.259E+00 0.220E+00 -.814E+02   0.230E+00 -.131E+00 0.326E+02   0.454E-04 -.447E-05 -.851E-04
   -.213E+02 0.132E+01 0.466E+02   0.330E+02 -.420E+00 -.785E+02   -.117E+02 -.939E+00 0.317E+02   -.411E-03 0.171E-03 0.135E-02
   0.101E+03 0.502E+02 -.578E+01   -.989E+02 -.503E+02 0.625E+01   -.202E+01 0.205E+00 -.454E+00   -.240E-03 -.395E-04 -.213E-02
   0.111E+03 0.510E+02 -.251E+02   -.109E+03 -.520E+02 0.250E+02   -.190E+01 0.103E+01 0.113E+00   -.468E-05 -.205E-03 0.149E-03
   0.108E+03 0.477E+02 0.178E+02   -.106E+03 -.483E+02 -.177E+02   -.197E+01 0.653E+00 -.169E+00   -.982E-04 -.348E-03 0.201E-02
   -.108E+03 -.477E+02 -.179E+02   0.106E+03 0.483E+02 0.177E+02   0.197E+01 -.654E+00 0.171E+00   0.117E-03 0.293E-03 -.188E-02
   -.111E+03 -.510E+02 0.251E+02   0.109E+03 0.520E+02 -.250E+02   0.190E+01 -.103E+01 -.113E+00   0.157E-04 0.215E-03 0.107E-04
   -.101E+03 -.502E+02 0.577E+01   0.990E+02 0.504E+02 -.623E+01   0.203E+01 -.203E+00 0.453E+00   0.273E-03 0.451E-04 0.186E-02
   -.920E+02 0.673E+02 -.150E+02   0.914E+02 -.653E+02 0.147E+02   0.571E+00 -.203E+01 0.337E+00   0.149E-03 0.422E-03 -.222E-02
   -.100E+03 0.709E+02 -.247E+02   0.100E+03 -.687E+02 0.246E+02   0.605E-01 -.216E+01 0.131E+00   -.201E-03 -.452E-04 0.718E-04
   -.957E+02 0.651E+02 0.187E+02   0.952E+02 -.631E+02 -.186E+02   0.454E+00 -.200E+01 -.117E+00   -.749E-04 0.312E-03 0.203E-02
   0.956E+02 -.651E+02 -.187E+02   -.952E+02 0.631E+02 0.186E+02   -.454E+00 0.200E+01 0.120E+00   0.108E-03 -.279E-03 -.192E-02
   0.100E+03 -.709E+02 0.248E+02   -.100E+03 0.687E+02 -.246E+02   -.596E-01 0.216E+01 -.132E+00   0.190E-03 0.660E-04 0.106E-03
   0.921E+02 -.673E+02 0.150E+02   -.915E+02 0.653E+02 -.147E+02   -.573E+00 0.203E+01 -.340E+00   -.163E-03 -.413E-03 0.195E-02
   -.115E+02 -.109E+03 -.568E+01   0.999E+01 0.108E+03 0.613E+01   0.148E+01 0.154E+01 -.452E+00   0.207E-03 -.413E-03 -.218E-02
   -.103E+02 -.120E+03 -.256E+02   0.847E+01 0.119E+03 0.254E+02   0.183E+01 0.112E+01 0.236E+00   0.199E-03 0.178E-03 0.629E-04
   -.109E+02 -.117E+03 0.168E+02   0.939E+01 0.115E+03 -.168E+02   0.154E+01 0.133E+01 -.162E-01   0.250E-03 0.900E-04 0.212E-02
   0.109E+02 0.117E+03 -.168E+02   -.939E+01 -.115E+03 0.168E+02   -.154E+01 -.133E+01 0.163E-01   -.270E-03 -.601E-04 -.197E-02
   0.103E+02 0.120E+03 0.256E+02   -.847E+01 -.119E+03 -.254E+02   -.183E+01 -.112E+01 -.236E+00   -.193E-03 -.190E-03 0.940E-04
   0.115E+02 0.109E+03 0.566E+01   -.999E+01 -.108E+03 -.610E+01   -.148E+01 -.155E+01 0.452E+00   -.186E-03 0.407E-03 0.188E-02
   0.438E+01 0.224E+01 -.682E+02   -.433E+01 -.220E+01 0.682E+02   -.493E-01 -.378E-01 -.654E-01   -.167E-03 0.286E-03 -.499E-03
   0.164E+01 0.279E+01 -.311E+02   -.157E+01 -.276E+01 0.316E+02   -.745E-01 -.470E-01 -.471E+00   -.202E-03 0.249E-03 0.801E-03
   0.347E+01 -.313E+01 -.503E+02   -.340E+01 0.312E+01 0.505E+02   -.701E-01 0.122E-02 -.209E+00   -.514E-03 -.124E-03 -.234E-03
   -.163E+01 -.282E+01 0.311E+02   0.156E+01 0.278E+01 -.316E+02   0.745E-01 0.480E-01 0.471E+00   0.195E-03 -.246E-03 -.619E-03
   -.438E+01 -.220E+01 0.682E+02   0.433E+01 0.217E+01 -.683E+02   0.488E-01 0.370E-01 0.648E-01   0.158E-03 -.307E-03 0.711E-03
   -.347E+01 0.313E+01 0.503E+02   0.340E+01 -.312E+01 -.505E+02   0.705E-01 -.154E-02 0.209E+00   0.489E-03 0.127E-03 -.177E-03
   0.382E+01 -.195E+01 -.589E+02   -.379E+01 0.181E+01 0.593E+02   -.603E-01 0.145E+00 -.328E+00   0.348E-03 -.237E-03 -.302E-02
   0.132E+01 0.213E+01 -.493E+02   -.131E+01 -.210E+01 0.493E+02   -.598E-02 -.305E-01 0.288E-01   0.685E-04 -.293E-03 0.147E-03
   0.634E+00 0.255E+00 -.439E+02   -.610E+00 -.337E+00 0.441E+02   -.137E-01 0.103E+00 -.152E+00   0.329E-03 -.849E-05 0.297E-02
   -.700E+00 -.256E+00 0.439E+02   0.675E+00 0.338E+00 -.441E+02   0.152E-01 -.103E+00 0.151E+00   -.344E-03 0.722E-05 -.304E-02
   -.130E+01 -.214E+01 0.493E+02   0.129E+01 0.211E+01 -.493E+02   0.514E-02 0.307E-01 -.273E-01   -.728E-04 0.284E-03 -.196E-04
   -.374E+01 0.201E+01 0.589E+02   0.371E+01 -.186E+01 -.593E+02   0.594E-01 -.146E+00 0.327E+00   -.365E-03 0.243E-03 0.298E-02
   0.798E+01 0.391E+02 -.199E+01   -.893E+01 -.384E+02 0.222E+01   0.889E+00 -.576E+00 -.230E+00   0.214E-04 -.742E-04 -.915E-03
   0.866E+01 0.398E+02 -.790E+01   -.978E+01 -.389E+02 0.778E+01   0.112E+01 -.848E+00 0.116E+00   0.744E-04 -.817E-04 0.946E-04
   0.114E+02 0.419E+02 0.680E+01   -.123E+02 -.413E+02 -.668E+01   0.937E+00 -.659E+00 -.182E+00   0.510E-05 -.915E-05 0.928E-03
   -.114E+02 -.419E+02 -.679E+01   0.123E+02 0.413E+02 0.666E+01   -.936E+00 0.657E+00 0.181E+00   -.253E-04 0.372E-04 -.867E-03
   -.866E+01 -.398E+02 0.791E+01   0.978E+01 0.389E+02 -.780E+01   -.112E+01 0.847E+00 -.118E+00   -.718E-04 0.924E-04 -.214E-04
   -.802E+01 -.391E+02 0.191E+01   0.896E+01 0.384E+02 -.215E+01   -.883E+00 0.568E+00 0.244E+00   -.360E-04 0.803E-04 0.779E-03
   -.393E+02 -.115E+02 -.205E+01   0.393E+02 0.103E+02 0.186E+01   -.168E-01 0.122E+01 0.239E+00   -.229E-04 0.398E-04 -.105E-02
   -.400E+02 -.126E+02 -.630E+01   0.398E+02 0.113E+02 0.617E+01   0.209E+00 0.136E+01 0.143E+00   0.159E-07 -.801E-04 0.404E-04
   -.402E+02 -.124E+02 0.116E+02   0.401E+02 0.111E+02 -.115E+02   0.581E-01 0.130E+01 -.179E+00   -.576E-04 -.615E-04 0.925E-03
   0.402E+02 0.124E+02 -.116E+02   -.401E+02 -.111E+02 0.115E+02   -.568E-01 -.129E+01 0.176E+00   0.370E-04 0.478E-04 -.865E-03
   0.400E+02 0.126E+02 0.633E+01   -.398E+02 -.113E+02 -.619E+01   -.207E+00 -.136E+01 -.147E+00   -.308E-05 0.793E-04 0.319E-04
   0.393E+02 0.115E+02 0.204E+01   -.393E+02 -.103E+02 -.185E+01   0.242E-01 -.122E+01 -.236E+00   0.160E-04 -.344E-04 0.919E-03
   0.290E+02 -.298E+02 -.516E+01   -.279E+02 0.304E+02 0.493E+01   -.111E+01 -.613E+00 0.283E+00   -.433E-04 0.626E-04 -.108E-02
   0.299E+02 -.286E+02 -.782E+01   -.286E+02 0.291E+02 0.759E+01   -.130E+01 -.528E+00 0.226E+00   -.628E-04 0.889E-04 0.825E-04
   0.321E+02 -.285E+02 0.868E+01   -.310E+02 0.291E+02 -.863E+01   -.114E+01 -.577E+00 -.107E+00   0.483E-04 0.124E-03 0.995E-03
   -.321E+02 0.285E+02 -.867E+01   0.310E+02 -.290E+02 0.863E+01   0.114E+01 0.579E+00 0.102E+00   -.261E-04 -.139E-03 -.931E-03
   -.299E+02 0.286E+02 0.786E+01   0.286E+02 -.291E+02 -.763E+01   0.130E+01 0.529E+00 -.229E+00   0.647E-04 -.993E-04 -.120E-04
   -.290E+02 0.298E+02 0.513E+01   0.279E+02 -.304E+02 -.490E+01   0.111E+01 0.617E+00 -.275E+00   0.501E-04 -.816E-04 0.948E-03
   -.264E+00 -.299E+00 0.724E+02   0.362E+00 0.346E+00 -.803E+02   -.745E-01 -.530E-01 0.788E+01   0.148E-04 -.950E-05 -.277E-03
   -.441E+00 0.232E+00 -.707E+02   0.477E+00 -.259E+00 0.786E+02   -.420E-01 0.294E-01 -.789E+01   0.784E-05 0.265E-05 0.608E-04
   0.198E+02 0.136E+01 -.661E+02   -.227E+02 -.159E+01 0.735E+02   0.283E+01 0.200E+00 -.730E+01   0.162E-04 0.989E-05 0.406E-04
   -.197E+02 -.137E+01 0.661E+02   0.226E+02 0.159E+01 -.735E+02   -.281E+01 -.200E+00 0.730E+01   -.127E-04 -.107E-04 -.900E-04
   0.442E+00 -.227E+00 0.707E+02   -.477E+00 0.254E+00 -.786E+02   0.417E-01 -.290E-01 0.789E+01   -.612E-05 -.145E-05 -.379E-04
   0.271E+00 0.301E+00 -.724E+02   -.369E+00 -.348E+00 0.803E+02   0.753E-01 0.535E-01 -.788E+01   -.115E-04 0.100E-04 0.274E-03
 -----------------------------------------------------------------------------------------------
   0.291E-01 0.847E-02 0.250E-02   -.321E-12 0.210E-13 -.256E-12   -.283E-01 -.110E-01 -.637E-03   -.509E-04 -.109E-04 0.506E-04
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      2.87954      0.71732      0.45696        -0.036712     -0.005223     -0.009087
      2.95531      0.75216      7.34996         0.005872     -0.000177     -0.001491
      2.87687      0.70155     14.29348        -0.048064     -0.000578      0.016040
      1.90032      7.57067      6.44117         0.047348      0.001336     -0.015419
      1.82277      7.52045     13.38461        -0.005927      0.000836      0.000897
      1.89799      7.55518     20.27753         0.033392      0.006968      0.003261
      7.53648      2.10736      0.48267        -0.002458     -0.002485      0.024333
      7.44248      2.16417      7.36959         0.000750     -0.015159     -0.009292
      7.59455      2.08815     14.32906        -0.017610      0.051670      0.030362
     -2.81680      6.18426      6.40548         0.016497     -0.050199     -0.027453
     -2.66478      6.10834     13.36498        -0.000903      0.014786      0.009473
     -2.75960      6.16523     20.25178         0.002890      0.001784     -0.026063
      3.93228      5.40004      0.46198         0.000428      0.013395     -0.028270
      3.93278      5.34744      7.36401        -0.005987      0.003445     -0.000080
      3.93305      5.46988     14.30890        -0.004807     -0.010303      0.004118
      0.84456      2.80235      6.42566         0.005471      0.010469     -0.003993
      0.84496      2.92498     13.37055         0.005571     -0.003723      0.001318
      0.84501      2.87240     20.27261         0.000728     -0.013467      0.024746
      1.87256      7.55896      3.93333         0.015130     -0.011917     -0.047369
      2.00061      7.63076     10.89176         0.000810      0.001545      0.000068
      1.94938      7.60782     17.77796        -0.034539     -0.047570     -0.042966
      2.82734      0.66420      2.95648         0.037629      0.046856      0.037895
      2.77702      0.64158      9.84267        -0.002448     -0.000682      0.003514
      2.90527      0.71356     16.80136        -0.017023      0.013130      0.049049
     -2.67592      6.09270      3.90946         0.002923      0.028368     -0.013239
     -2.77552      6.15781     10.86696         0.001233     -0.002435      0.004189
     -2.69948      6.12312     17.74177        -0.053901     -0.004530      0.105737
      7.47663      2.14937      2.99276         0.053836      0.005482     -0.107608
      7.55360      2.11462      9.86754        -0.000998      0.000702     -0.001423
      7.45337      2.17969     16.82511        -0.003751     -0.029080      0.013362
      0.80606      2.87666      3.92888        -0.010314     -0.017486     -0.036275
      0.81988      2.76011     10.87329         0.001317     -0.001840      0.000056
      0.81840      2.78351     17.76813         0.026211      0.006298      0.025002
      3.95903      5.48899      2.96642        -0.027930     -0.008708     -0.028029
      3.95786      5.51250      9.86124        -0.000265      0.002954      0.002451
      3.97131      5.39548     16.80568         0.012236      0.018273      0.038826
     -0.83878      4.01516      1.73052        -0.073278      0.019627      0.006590
     -0.83799      4.02047      8.61762        -0.005953     -0.006281      0.003540
     -0.84814      4.03869     15.56155        -0.054134     -0.022249     -0.005857
      5.62568      4.23379      5.17315         0.051521      0.020094      0.006060
      5.61587      4.25200     12.11685         0.006262      0.006291     -0.003061
      5.61618      4.25711     19.00399         0.073094     -0.019966     -0.007245
      1.70591      5.50836      1.74237         0.009463      0.006864     -0.009563
      1.70968      5.53006      8.64579         0.000426      0.007284     -0.002115
      1.71024      5.52189     15.58370         0.041251     -0.004211     -0.005343
      3.06731      2.75047      5.15071        -0.040758      0.004117      0.005926
      3.06807      2.74242     12.08879        -0.000008     -0.007598      0.002453
      3.07141      2.76416     18.99225        -0.006200     -0.008708      0.008731
     -0.85596      6.99135      1.70081        -0.023410     -0.110080      0.007736
     -0.87853      6.98264      8.60765         0.005595      0.006749     -0.001207
     -0.84574      6.99833     15.53983        -0.005886     -0.019313      0.019546
      5.62331      1.27414      5.19480         0.005172      0.020106     -0.019541
      5.65629      1.28985     12.12686        -0.005231     -0.007303      0.001714
      5.63326      1.28091     19.03356         0.022149      0.115290     -0.008161
      5.00870      1.03222      1.74764         0.118127      0.018283     -0.034231
      5.02218      1.01529      8.73519         0.006644     -0.001219     -0.003764
      5.04088      1.03647     15.52708         0.017063      0.004075      0.037642
     -0.26341      7.23595      5.20708        -0.016751     -0.002755     -0.037286
     -0.24437      7.25715     11.99970        -0.005526      0.001944      0.004070
     -0.23151      7.24014     18.98727        -0.120903     -0.018262      0.033890
      6.14843      3.82856      1.68403         0.079162     -0.050133      0.036390
      6.15211      3.85410      8.69161         0.001170     -0.001637      0.003112
      6.14846      3.82548     15.47592         0.022287     -0.017045     -0.022499
     -1.37097      4.44695      5.25858        -0.021240      0.015594      0.022901
     -1.37415      4.41832     12.04319        -0.003252      0.002777     -0.002878
     -1.37101      4.44414     19.05061        -0.083070      0.051831     -0.037336
      3.17199      3.40865      1.78211         0.008225     -0.009903     -0.008652
      3.14512      3.40324      8.72915         0.000608     -0.001521      0.003808
      3.15649      3.40323     15.53188         0.006102      0.001634     -0.003719
      1.62093      4.86909      5.20251        -0.005779     -0.003456      0.004411
      1.63271      4.86931     12.00558        -0.000820     -0.000436     -0.003477
      1.60535      4.86377     18.95255        -0.007886      0.008601      0.007687
      0.04244     -0.00784      1.60862        -0.080788      0.042748      0.103161
      9.54503      0.00305      8.26728        -0.006452      0.003030     -0.006095
     -4.75407      8.26001     15.79640        -0.031170      0.012166     -0.044942
      9.53154      0.01227      4.93833         0.031166     -0.012020      0.050654
     -4.76722      8.26943     12.46706         0.006323     -0.003064      0.007034
     -0.04161      0.00799     19.12585         0.087721     -0.041999     -0.120218
      1.20189      2.12877      1.76327         0.014429      0.011959      0.006361
      1.18303      2.04386      8.64472        -0.003098      0.003397      0.001665
      1.20375      2.06653     15.53704        -0.027104      0.021397      0.000755
      3.57372      6.20572      5.19756         0.026491     -0.020604     -0.001088
      3.59471      6.22863     12.08989         0.003168     -0.003456     -0.002340
      3.57540      6.14347     18.97115        -0.014927     -0.012073     -0.005016
      2.39373      8.27238      1.73984        -0.031148     -0.008942      0.032314
      7.18538      0.00667      8.65533         0.001461      0.002703     -0.004138
      2.39443      8.25985     15.55804        -0.008801      0.023967     -0.040159
      2.38307      0.01262      5.17658         0.008534     -0.024423      0.040057
     -2.40756      8.26580     12.07924        -0.001483     -0.002939      0.003153
      2.38336      0.00007     18.99478         0.031315      0.008516     -0.031533
     -3.56008      6.16482      1.75836        -0.012605     -0.012100     -0.006562
      5.95165      6.23296      8.64179         0.000142     -0.002924      0.003216
     -3.56723      6.18681     15.53035        -0.002235     -0.004288      0.011659
      8.34472      2.08556      5.20415         0.002381      0.004385     -0.011965
     -1.17391      2.03950     12.09285         0.000193      0.003121     -0.004280
     -1.21486      2.10796     18.97613         0.012778      0.012701      0.007755
      0.02960      5.52288      6.92750        -0.005476     -0.005033      0.000896
      0.02384      5.52125     13.81185        -0.004666     -0.013682     -0.000585
      0.03379      5.51651      0.00866        -0.000674     -0.010299     -0.004415
      4.75386      2.75113      6.92284         0.004495      0.013715      0.000307
      4.74813      2.74969     13.80703         0.005159      0.005174     -0.001741
      4.74357      2.75579     20.72593         0.001310      0.010480      0.005283
      4.81717      2.74693      3.47339        -0.028394     -0.003267      0.004406
      4.79953      2.76567     10.40358         0.004621      0.003298     -0.000737
      4.79587      2.74777     17.27425         0.010384      0.021094      0.001161
     -0.01866      5.52454      3.46020        -0.010121     -0.021057     -0.000720
     -0.02170      5.50683     10.33105        -0.004736     -0.003105      0.000049
     -0.03960      5.52576     17.26124         0.028540      0.003027     -0.004305
      3.66109      0.24479      1.71711        -0.053389      0.063715      0.001601
      3.66717      0.24434      8.63387        -0.001329     -0.006841     -0.000020
      3.68813      0.25518     15.54271         0.015194     -0.028704     -0.056903
      1.08932      8.01730      5.19183        -0.012090      0.024857      0.055059
      1.11066      8.02815     12.10078         0.000949      0.005143     -0.003124
      1.11603      8.02760     19.01733         0.057500     -0.069255      0.008944
      7.50298      3.04619      1.71816        -0.006808     -0.005641      0.048540
      7.49643      3.06029      8.63558         0.000005      0.013011      0.007915
      7.50632      3.05352     15.54218         0.016567      0.031969     -0.027730
     -2.72883      5.21887      5.19243        -0.012882     -0.029504      0.025106
     -2.71852      5.21215     12.09903         0.000608     -0.012181     -0.011009
     -2.72580      5.22634     19.01632         0.011092      0.003869     -0.044625
      3.15967      4.97165      1.73745         0.024185     -0.007780      0.050810
      3.15374      4.96372      8.65070         0.002572     -0.000170     -0.006878
      3.15655      4.96563     15.55668        -0.047389     -0.017437     -0.058413
      1.62096      3.30663      5.17787         0.044617      0.018172      0.054508
      1.62402      3.30879     12.08395        -0.003170      0.001055      0.003469
      1.61770      3.30071     18.99706        -0.027306      0.012798     -0.043938
      9.53953      0.01946      3.95975         0.023195     -0.006237     -0.046219
     -4.76145      8.26558     13.44526        -0.006525      0.002482     -0.006515
      9.16543     -0.01694     20.03732        -0.078804     -0.026570      0.076774
      0.38623      0.01709      0.69625         0.072476      0.025799     -0.060100
      9.53930      0.00685      7.28909         0.006405     -0.002412      0.005902
     -4.76217      8.25273     16.77510        -0.023274      0.006440      0.040886
 -----------------------------------------------------------------------------------
    total drift:                                0.000721     -0.002579      0.001918


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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -934.57799883 eV

  energy  without entropy=     -934.57799883  energy(sigma->0) =     -934.57799883
 
 d Force = 0.9579421E-03[ 0.122E-03, 0.179E-02]  d Energy = 0.9757310E-03-0.178E-04
 d Force =-0.4135415E+00[-0.421E+00,-0.406E+00]  d Ewald  =-0.4135423E+00 0.840E-06


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


    POTLOK:  cpu time    0.04: real time    0.04


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


 stress matrix after NEB project (eV)
    -46.75323      0.44588      1.88217
      0.44588    -43.77923     -0.37648
      1.88217     -0.37648    -45.47812
  FORCES: max atom, RMS     0.154632    0.049696
  FORCE total and by dimension    0.570963    0.120903
  Stress total and by dimension   78.603504   46.753228


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


    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   :      61332.24 KBytes
  max/ min on nodes  :       5750.37       4783.85

    ORTHCH:  cpu time    0.24: real time    0.25
     LOOP+:  cpu time   12.43: real time   12.49


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


    POTLOK:  cpu time    0.03: real time    0.03
    SETDIJ:  cpu time    0.01: real time    0.01
     EDDAV:  cpu time    1.76: real time    1.77
       DOS:  cpu time    0.00: real time    0.00
    CHARGE:  cpu time    0.04: real time    0.04
    MIXING:  cpu time    0.00: real time    0.00
    --------------------------------------------
      LOOP:  cpu time    1.85: real time    1.85

 eigenvalue-minimisations  :  4212
 total energy-change (2. order) :-0.1537399E-02  (-0.1329380E+00)
 number of electron     863.9999978 magnetization 
 augmentation part      122.8602363 magnetization 

 Broyden mixing:
  rms(total) = 0.23956E-01    rms(broyden)= 0.23824E-01
  rms(prec ) = 0.24389E-01
  weight for this iteration     100.00

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      3158.96111844
  Ewald energy   TEWEN  =    -49543.51086606
  -Hartree energ DENC   =    -17288.55717376
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      3631.61353732
  PAW double counting   =    101747.87437478  -101744.11548841
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -8039.53132241
  atomic energy  EATOM  =     67142.68628395
  ---------------------------------------------------
  free energy    TOTEN  =      -934.57953615 eV

  energy without entropy =     -934.57953615  energy(sigma->0) =     -934.57953615


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




----------------------------------------- Iteration   16(   2)  ---------------------------------------


    POTLOK:  cpu time    0.03: real time    0.03
    SETDIJ:  cpu time    0.01: real time    0.01
    EDDIAG:  cpu time    0.34: real time    0.34
  RMM-DIIS:  cpu time    0.73: real time    0.73
    ORTHCH:  cpu time    0.12: real time    0.12
       DOS:  cpu time    0.00: real time    0.00
    CHARGE:  cpu time    0.04: real time    0.04
    MIXING:  cpu time    0.00: real time    0.00
    --------------------------------------------
      LOOP:  cpu time    1.27: real time    1.28

 eigenvalue-minimisations  :  4176
 total energy-change (2. order) :-0.2979582E-02  (-0.3396202E-02)
 number of electron     863.9999978 magnetization 
 augmentation part      122.8602640 magnetization 

 Broyden mixing:
  rms(total) = 0.95029E-02    rms(broyden)= 0.94581E-02
  rms(prec ) = 0.10033E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.9424
  0.9424

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      3158.96111844
  Ewald energy   TEWEN  =    -49543.51086606
  -Hartree energ DENC   =    -17288.47761083
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      3631.60920010
  PAW double counting   =    101750.82875041  -101747.07072258
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -8039.60866917
  atomic energy  EATOM  =     67142.68628395
  ---------------------------------------------------
  free energy    TOTEN  =      -934.58251574 eV

  energy without entropy =     -934.58251574  energy(sigma->0) =     -934.58251574


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




----------------------------------------- Iteration   16(   3)  ---------------------------------------


    POTLOK:  cpu time    0.03: real time    0.03
    SETDIJ:  cpu time    0.01: real time    0.01
    EDDIAG:  cpu time    0.34: real time    0.34
  RMM-DIIS:  cpu time    0.91: real time    0.92
    ORTHCH:  cpu time    0.12: real time    0.12
       DOS:  cpu time    0.00: real time    0.00
    CHARGE:  cpu time    0.04: real time    0.04
    MIXING:  cpu time    0.00: real time    0.00
    --------------------------------------------
      LOOP:  cpu time    1.46: real time    1.46

 eigenvalue-minimisations  :  5126
 total energy-change (2. order) : 0.2741521E-03  (-0.1088877E-03)
 number of electron     863.9999978 magnetization 
 augmentation part      122.8601616 magnetization 

 Broyden mixing:
  rms(total) = 0.60956E-02    rms(broyden)= 0.60896E-02
  rms(prec ) = 0.64564E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.6383
  1.0562  2.2204

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      3158.96111844
  Ewald energy   TEWEN  =    -49543.51086606
  -Hartree energ DENC   =    -17288.49121531
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      3631.61045714
  PAW double counting   =    101750.93392439  -101747.17585228
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -8039.59609184
  atomic energy  EATOM  =     67142.68628395
  ---------------------------------------------------
  free energy    TOTEN  =      -934.58224158 eV

  energy without entropy =     -934.58224158  energy(sigma->0) =     -934.58224158


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




----------------------------------------- Iteration   16(   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    0.76: 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  :  4378
 total energy-change (2. order) : 0.6479716E-04  (-0.7041221E-04)
 number of electron     863.9999978 magnetization 
 augmentation part      122.8599784 magnetization 

 Broyden mixing:
  rms(total) = 0.19654E-02    rms(broyden)= 0.19625E-02
  rms(prec ) = 0.20796E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.3169
  2.1639  0.9533  0.8335

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      3158.96111844
  Ewald energy   TEWEN  =    -49543.51086606
  -Hartree energ DENC   =    -17288.50398233
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      3631.61160511
  PAW double counting   =    101751.05561007  -101747.29697003
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -8039.58497593
  atomic energy  EATOM  =     67142.68628395
  ---------------------------------------------------
  free energy    TOTEN  =      -934.58217679 eV

  energy without entropy =     -934.58217679  energy(sigma->0) =     -934.58217679


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




----------------------------------------- Iteration   16(   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    1.18: real time    1.18
    ORTHCH:  cpu time    0.12: real time    0.12
       DOS:  cpu time    0.00: real time    0.00
    CHARGE:  cpu time    0.04: real time    0.04
    MIXING:  cpu time    0.00: real time    0.00
    --------------------------------------------
      LOOP:  cpu time    1.72: real time    1.73

 eigenvalue-minimisations  :  6621
 total energy-change (2. order) : 0.1304597E-04  (-0.5144570E-05)
 number of electron     863.9999978 magnetization 
 augmentation part      122.8599916 magnetization 

 Broyden mixing:
  rms(total) = 0.11298E-02    rms(broyden)= 0.11295E-02
  rms(prec ) = 0.11898E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.4333
  2.0723  0.8615  1.5951  1.2042

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      3158.96111844
  Ewald energy   TEWEN  =    -49543.51086606
  -Hartree energ DENC   =    -17288.49392338
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      3631.61097430
  PAW double counting   =    101751.07610641  -101747.31706035
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -8039.59479704
  atomic energy  EATOM  =     67142.68628395
  ---------------------------------------------------
  free energy    TOTEN  =      -934.58216374 eV

  energy without entropy =     -934.58216374  energy(sigma->0) =     -934.58216374


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




----------------------------------------- Iteration   16(   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    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    1.57: real time    1.58

 eigenvalue-minimisations  :  5727
 total energy-change (2. order) :-0.1292166E-05  (-0.4682949E-05)
 number of electron     863.9999978 magnetization 
 augmentation part      122.8600188 magnetization 

 Broyden mixing:
  rms(total) = 0.64749E-03    rms(broyden)= 0.64676E-03
  rms(prec ) = 0.69250E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.3763
  2.3576  1.0470  1.0470  1.2150  1.2150

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      3158.96111844
  Ewald energy   TEWEN  =    -49543.51086606
  -Hartree energ DENC   =    -17288.48407762
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      3631.61037463
  PAW double counting   =    101751.09723210  -101747.33741367
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -8039.60481679
  atomic energy  EATOM  =     67142.68628395
  ---------------------------------------------------
  free energy    TOTEN  =      -934.58216503 eV

  energy without entropy =     -934.58216503  energy(sigma->0) =     -934.58216503


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




----------------------------------------- Iteration   16(   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    0.97: 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    1.52

 eigenvalue-minimisations  :  5188
 total energy-change (2. order) : 0.3786263E-06  (-0.1414070E-05)
 number of electron     863.9999978 magnetization 
 augmentation part      122.8600136 magnetization 

 Broyden mixing:
  rms(total) = 0.28944E-03    rms(broyden)= 0.28923E-03
  rms(prec ) = 0.30425E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.4374
  2.5369  2.0897  1.0259  1.0259  1.0307  0.9152

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      3158.96111844
  Ewald energy   TEWEN  =    -49543.51086606
  -Hartree energ DENC   =    -17288.48808470
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      3631.61063261
  PAW double counting   =    101751.10408256  -101747.34432136
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -8039.60101008
  atomic energy  EATOM  =     67142.68628395
  ---------------------------------------------------
  free energy    TOTEN  =      -934.58216465 eV

  energy without entropy =     -934.58216465  energy(sigma->0) =     -934.58216465


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




----------------------------------------- Iteration   16(   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    0.53: real time    0.53
    ORTHCH:  cpu time    0.12: real time    0.12
       DOS:  cpu time    0.00: real time    0.00
    --------------------------------------------
      LOOP:  cpu time    1.03: real time    1.04

 eigenvalue-minimisations  :  2669
 total energy-change (2. order) :-0.5362381E-07  (-0.1955779E-06)
 number of electron     863.9999978 magnetization 
 augmentation part      122.8600136 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      3158.96111844
  Ewald energy   TEWEN  =    -49543.51086606
  -Hartree energ DENC   =    -17288.48740337
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      3631.61059956
  PAW double counting   =    101751.11631929  -101747.35630370
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -8039.60191282
  atomic energy  EATOM  =     67142.68628395
  ---------------------------------------------------
  free energy    TOTEN  =      -934.58216471 eV

  energy without entropy =     -934.58216471  energy(sigma->0) =     -934.58216471


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




 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 -71.5195       2 -71.4621       3 -71.5060       4 -71.5055       5 -71.4625
       6 -71.5189       7 -71.5153       8 -71.4688       9 -71.4754      10 -71.4748
      11 -71.4691      12 -71.5154      13 -71.4852      14 -71.4498      15 -71.4898
      16 -71.4894      17 -71.4501      18 -71.4854      19 -71.4790      20 -71.4806
      21 -71.4709      22 -71.4701      23 -71.4807      24 -71.4799      25 -71.4893
      26 -71.4876      27 -71.5470      28 -71.5462      29 -71.4874      30 -71.4904
      31 -71.5084      32 -71.4877      33 -71.5132      34 -71.5122      35 -71.4878
      36 -71.5092      37 -71.7446      38 -71.7271      39 -71.6932      40 -71.6930
      41 -71.7276      42 -71.7450      43 -71.7329      44 -71.7293      45 -71.6952
      46 -71.6947      47 -71.7297      48 -71.7335      49 -71.7204      50 -71.7260
      51 -71.7109      52 -71.7105      53 -71.7264      54 -71.7210      55 -71.7043
      56 -71.6933      57 -71.6928      58 -71.6923      59 -71.6935      60 -71.7046
      61 -71.7526      62 -71.6907      63 -71.6856      64 -71.6849      65 -71.6911
      66 -71.7527      67 -71.7330      68 -71.6882      69 -71.6999      70 -71.6994
      71 -71.6883      72 -71.7332      73 -71.3565      74 -71.0864      75 -71.1552
      76 -71.1546      77 -71.0869      78 -71.3576      79 -44.6605      80 -44.5817
      81 -44.6166      82 -44.6159      83 -44.5819      84 -44.6612      85 -44.7190
      86 -44.6004      87 -44.6198      88 -44.6193      89 -44.6006      90 -44.7202
      91 -44.6121      92 -44.5878      93 -44.6160      94 -44.6155      95 -44.5880
      96 -44.6127      97 -44.7900      98 -44.9468      99 -44.8817     100 -44.9469
     101 -44.7902     102 -44.8823     103 -44.8337     104 -44.8617     105 -44.9045
     106 -44.9039     107 -44.8619     108 -44.8340     109 -86.5473     110 -86.5385
     111 -86.5402     112 -86.5397     113 -86.5389     114 -86.5474     115 -86.5926
     116 -86.5391     117 -86.5340     118 -86.5332     119 -86.5396     120 -86.5931
     121 -86.5604     122 -86.5356     123 -86.5433     124 -86.5429     125 -86.5359
     126 -86.5608     127 -35.8247     128 -35.7654     129 -36.3290     130 -36.3243
     131 -35.7646     132 -35.8244
 
 
 
 E-fermi :   2.0604     XC(G=0): -10.0060     alpha+bet :-11.5698


 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -36.0538      2.00000
      2     -36.0537      2.00000
      3     -36.0193      2.00000
      4     -36.0187      2.00000
      5     -35.9966      2.00000
      6     -35.9960      2.00000
      7     -35.9831      2.00000
      8     -35.9830      2.00000
      9     -35.9521      2.00000
     10     -35.9518      2.00000
     11     -35.9125      2.00000
     12     -35.9123      2.00000
     13     -35.8393      2.00000
     14     -35.8382      2.00000
     15     -35.7885      2.00000
     16     -35.7877      2.00000
     17     -35.7441      2.00000
     18     -35.7435      2.00000
     19     -35.7424      2.00000
     20     -35.7418      2.00000
     21     -35.7406      2.00000
     22     -35.7400      2.00000
     23     -35.7394      2.00000
     24     -35.7387      2.00000
     25     -35.7240      2.00000
     26     -35.7234      2.00000
     27     -35.7109      2.00000
     28     -35.7107      2.00000
     29     -35.7058      2.00000
     30     -35.7051      2.00000
     31     -18.3184      2.00000
     32     -18.2977      2.00000
     33     -18.2911      2.00000
     34     -18.2775      2.00000
     35     -18.2697      2.00000
     36     -18.2531      2.00000
     37     -18.2519      2.00000
     38     -18.2480      2.00000
     39     -18.2463      2.00000
     40     -18.2236      2.00000
     41     -18.2228      2.00000
     42     -18.1693      2.00000
     43     -18.1643      2.00000
     44     -18.1567      2.00000
     45     -18.1518      2.00000
     46     -18.1488      2.00000
     47     -18.0689      2.00000
     48     -18.0646      2.00000
     49     -17.5625      2.00000
     50     -17.4501      2.00000
     51     -17.4421      2.00000
     52     -17.3039      2.00000
     53     -17.2949      2.00000
     54     -17.2717      2.00000
     55     -17.2441      2.00000
     56     -17.2418      2.00000
     57     -17.2328      2.00000
     58     -17.2306      2.00000
     59     -17.2275      2.00000
     60     -17.2274      2.00000
     61     -17.2163      2.00000
     62     -17.1901      2.00000
     63     -17.1836      2.00000
     64     -17.1778      2.00000
     65     -17.1768      2.00000
     66     -17.1717      2.00000
     67     -17.1622      2.00000
     68     -17.1470      2.00000
     69     -17.1294      2.00000
     70     -17.1137      2.00000
     71     -17.1048      2.00000
     72     -17.1036      2.00000
     73     -17.0883      2.00000
     74     -17.0883      2.00000
     75     -17.0801      2.00000
     76     -17.0787      2.00000
     77     -17.0754      2.00000
     78     -17.0730      2.00000
     79     -17.0678      2.00000
     80     -17.0530      2.00000
     81     -17.0521      2.00000
     82     -17.0451      2.00000
     83     -17.0415      2.00000
     84     -17.0388      2.00000
     85     -17.0354      2.00000
     86     -17.0321      2.00000
     87     -17.0278      2.00000
     88     -17.0049      2.00000
     89     -16.9916      2.00000
     90     -16.9671      2.00000
     91     -16.9600      2.00000
     92     -16.9503      2.00000
     93     -16.9356      2.00000
     94     -16.9343      2.00000
     95     -16.9264      2.00000
     96     -16.9222      2.00000
     97     -16.9125      2.00000
     98     -16.8964      2.00000
     99     -16.8919      2.00000
    100     -16.8900      2.00000
    101     -16.8855      2.00000
    102     -16.8835      2.00000
    103     -16.8808      2.00000
    104     -16.8750      2.00000
    105     -16.8736      2.00000
    106     -16.8680      2.00000
    107     -16.8608      2.00000
    108     -16.8607      2.00000
    109     -16.8536      2.00000
    110     -16.8507      2.00000
    111     -16.8480      2.00000
    112     -16.8442      2.00000
    113     -16.8412      2.00000
    114     -16.8377      2.00000
    115     -16.8340      2.00000
    116     -16.8045      2.00000
    117     -16.8004      2.00000
    118     -16.7893      2.00000
    119     -16.7813      2.00000
    120     -16.7739      2.00000
    121     -16.7697      2.00000
    122     -16.7368      2.00000
    123     -16.7334      2.00000
    124     -16.7035      2.00000
    125     -16.6958      2.00000
    126     -16.6927      2.00000
    127     -16.6828      2.00000
    128     -16.6809      2.00000
    129     -16.6798      2.00000
    130     -16.6753      2.00000
    131     -16.6441      2.00000
    132     -16.6420      2.00000
    133     -16.6389      2.00000
    134     -16.6304      2.00000
    135     -16.6143      2.00000
    136     -16.6083      2.00000
    137     -16.5943      2.00000
    138     -16.5894      2.00000
    139     -15.5850      2.00000
    140     -15.4424      2.00000
    141     -15.4409      2.00000
    142     -15.4354      2.00000
    143     -15.4210      2.00000
    144     -15.3868      2.00000
    145     -15.3800      2.00000
    146     -15.3755      2.00000
    147     -15.3748      2.00000
    148     -15.3544      2.00000
    149     -15.3514      2.00000
    150     -15.3491      2.00000
    151     -15.3213      2.00000
    152     -15.3169      2.00000
    153     -15.3114      2.00000
    154     -15.3039      2.00000
    155     -15.2769      2.00000
    156     -15.2432      2.00000
    157     -15.2414      2.00000
    158     -15.2312      2.00000
    159     -15.2272      2.00000
    160     -15.2210      2.00000
    161     -15.2200      2.00000
    162     -15.2026      2.00000
    163     -15.2022      2.00000
    164     -15.1909      2.00000
    165     -15.1907      2.00000
    166     -15.1895      2.00000
    167     -15.1828      2.00000
    168     -15.1775      2.00000
    169     -15.1720      2.00000
    170     -15.1672      2.00000
    171     -15.1641      2.00000
    172     -15.1634      2.00000
    173     -15.1424      2.00000
    174     -15.1389      2.00000
    175     -15.1110      2.00000
    176     -15.1028      2.00000
    177     -15.0913      2.00000
    178     -15.0849      2.00000
    179     -15.0822      2.00000
    180     -15.0798      2.00000
    181     -15.0797      2.00000
    182     -15.0566      2.00000
    183     -15.0527      2.00000
    184     -15.0408      2.00000
    185     -15.0353      2.00000
    186     -15.0347      2.00000
    187     -15.0338      2.00000
    188     -15.0261      2.00000
    189     -15.0097      2.00000
    190     -14.9834      2.00000
    191     -14.9490      2.00000
    192     -14.9478      2.00000
    193     -14.9302      2.00000
    194     -14.8307      2.00000
    195     -14.7498      2.00000
    196     -14.7313      2.00000
    197     -14.6552      2.00000
    198     -14.6415      2.00000
    199      -5.3257      2.00000
    200      -5.1810      2.00000
    201      -5.1743      2.00000
    202      -5.0012      2.00000
    203      -4.9932      2.00000
    204      -4.9339      2.00000
    205      -4.9228      2.00000
    206      -4.9094      2.00000
    207      -4.9031      2.00000
    208      -4.9011      2.00000
    209      -4.8983      2.00000
    210      -4.8539      2.00000
    211      -4.8428      2.00000
    212      -4.8259      2.00000
    213      -4.8180      2.00000
    214      -4.8175      2.00000
    215      -4.8141      2.00000
    216      -4.8132      2.00000
    217      -3.3784      2.00000
    218      -3.1308      2.00000
    219      -3.0792      2.00000
    220      -3.0740      2.00000
    221      -3.0290      2.00000
    222      -3.0205      2.00000
    223      -3.0162      2.00000
    224      -3.0154      2.00000
    225      -3.0009      2.00000
    226      -2.9908      2.00000
    227      -2.9902      2.00000
    228      -2.9829      2.00000
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    453       8.8255      0.00000
    454       8.8395      0.00000
    455       8.8735      0.00000
    456       8.8773      0.00000
    457       8.8948      0.00000
    458       8.9051      0.00000
    459       8.9121      0.00000
    460       8.9335      0.00000
    461       8.9419      0.00000
    462       8.9680      0.00000
    463       8.9798      0.00000
    464       9.0028      0.00000
    465       9.0277      0.00000
    466       9.0774      0.00000
    467       9.0872      0.00000
    468       9.0952      0.00000
    469       9.1305      0.00000
    470       9.1406      0.00000
    471       9.1476      0.00000
    472       9.1655      0.00000
    473       9.1717      0.00000
    474       9.1824      0.00000
    475       9.2266      0.00000
    476       9.2277      0.00000
    477       9.2388      0.00000
    478       9.2476      0.00000
    479       9.2487      0.00000
    480       9.2757      0.00000
    481       9.3013      0.00000
    482       9.3233      0.00000
    483       9.3285      0.00000
    484       9.3450      0.00000
    485       9.3604      0.00000
    486       9.3624      0.00000
    487       9.3748      0.00000
    488       9.3786      0.00000
    489       9.3827      0.00000
    490       9.4088      0.00000
    491       9.4091      0.00000
    492       9.4106      0.00000
    493       9.4238      0.00000
    494       9.4390      0.00000
    495       9.4454      0.00000
    496       9.4574      0.00000
    497       9.4609      0.00000
    498       9.4671      0.00000
    499       9.4699      0.00000
    500       9.4869      0.00000
    501       9.4886      0.00000
    502       9.5027      0.00000
    503       9.5124      0.00000
    504       9.5453      0.00000
    505       9.5733      0.00000
    506       9.5791      0.00000
    507       9.5945      0.00000
    508       9.6054      0.00000
    509       9.6475      0.00000
    510       9.6486      0.00000
    511       9.6711      0.00000
    512       9.6776      0.00000
    513       9.7022      0.00000
    514       9.7060      0.00000
    515       9.7508      0.00000
    516       9.7603      0.00000
    517       9.7622      0.00000
    518       9.7893      0.00000
    519       9.8084      0.00000
    520       9.8438      0.00000
    521       9.8483      0.00000
    522       9.8753      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
 12.378 -15.077   0.026  -0.066  -0.040  -0.032   0.083   0.051
-15.077  18.384  -0.033   0.084   0.051   0.041  -0.106  -0.065
  0.026  -0.033  -8.572   0.029   0.019  10.316  -0.039  -0.026
 -0.066   0.084   0.029  -8.649  -0.051  -0.039  10.418   0.068
 -0.040   0.051   0.019  -0.051  -8.596  -0.026   0.068  10.347
 -0.032   0.041  10.316  -0.039  -0.026 -12.265   0.052   0.035
  0.083  -0.106  -0.039  10.418   0.068   0.052 -12.402  -0.091
  0.051  -0.065  -0.026   0.068  10.347   0.035  -0.091 -12.307
 total augmentation occupancy for first ion, spin component:           1
  2.915   0.520  -0.096   0.250   0.155  -0.041   0.110   0.068
  0.520   0.137  -0.090   0.234   0.144  -0.022   0.061   0.037
 -0.096  -0.090   2.211  -0.044  -0.040   0.265  -0.041  -0.029
  0.250   0.234  -0.044   2.381   0.106  -0.041   0.380   0.076
  0.155   0.144  -0.040   0.106   2.250  -0.029   0.076   0.298
 -0.041  -0.022   0.265  -0.041  -0.029   0.036  -0.012  -0.008
  0.110   0.061  -0.041   0.380   0.076  -0.012   0.071   0.023
  0.068   0.037  -0.029   0.076   0.298  -0.008   0.023   0.046


------------------------ 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    0.44: real time    0.44
    STRESS:  cpu time    1.33: real time    1.33
    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  3158.96112  3158.96112  3158.96112
  Ewald  -16857.72724-16839.86939-15846.38227     1.75578    -4.44676   -89.21245
  Hartree  5607.19440  5620.87600  6060.41548    -0.05807    -6.60507   -24.52048
  E(xc)   -4053.24309 -4053.26996 -4048.52727     0.01013    -0.02262    -0.25821
  Local   -2012.51166 -2048.69607 -3393.93753    -0.92939     9.87240    96.66016
  n-local -2180.09633 -2181.27249 -2195.74557     0.11594     0.50097    -0.88075
  augment  1163.94922  1164.48370  1163.98794    -0.07544     0.08739     1.14242
  Kinetic 15126.83783 15134.88313 15055.69929    -0.45167     0.30829    18.89304
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total     -46.63576   -43.90397   -45.52882     0.36730    -0.30540     1.82372
  in kB     -45.60385   -42.93251   -44.52140     0.35917    -0.29864     1.78337
  external pressure =      -44.35 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
 -----------------------------------------------------------------------------------------------
   0.852E+02 -.100E+01 0.101E+03   -.102E+03 0.115E+02 -.128E+03   0.164E+02 -.105E+02 0.269E+02   0.313E-03 0.788E-04 0.112E-03
   0.838E+02 -.120E+01 0.926E+02   -.990E+02 0.124E+02 -.120E+03   0.152E+02 -.112E+02 0.278E+02   0.963E-04 -.524E-04 0.299E-03
   0.934E+02 0.677E+01 0.112E+03   -.110E+03 0.284E+01 -.140E+03   0.170E+02 -.962E+01 0.271E+02   0.236E-03 -.632E-04 -.328E-03
   -.934E+02 -.677E+01 -.112E+03   0.110E+03 -.285E+01 0.140E+03   -.170E+02 0.962E+01 -.271E+02   -.234E-03 0.588E-04 0.279E-03
   -.838E+02 0.119E+01 -.925E+02   0.990E+02 -.124E+02 0.120E+03   -.152E+02 0.112E+02 -.278E+02   -.103E-03 0.467E-04 -.343E-03
   -.852E+02 0.975E+00 -.101E+03   0.102E+03 -.115E+02 0.128E+03   -.164E+02 0.105E+02 -.269E+02   -.305E-03 -.790E-04 -.194E-04
   -.449E+02 0.756E+02 0.997E+02   0.453E+02 -.957E+02 -.127E+03   -.379E+00 0.201E+02 0.272E+02   0.277E-04 0.416E-04 -.632E-04
   -.400E+02 0.753E+02 0.914E+02   0.383E+02 -.947E+02 -.119E+03   0.173E+01 0.193E+02 0.274E+02   -.118E-03 -.298E-04 0.254E-03
   -.516E+02 0.793E+02 0.110E+03   0.533E+02 -.999E+02 -.137E+03   -.166E+01 0.206E+02 0.266E+02   0.101E-04 -.274E-03 -.390E-03
   0.516E+02 -.794E+02 -.110E+03   -.533E+02 0.999E+02 0.137E+03   0.166E+01 -.206E+02 -.266E+02   -.774E-06 0.271E-03 0.341E-03
   0.400E+02 -.753E+02 -.914E+02   -.383E+02 0.947E+02 0.119E+03   -.172E+01 -.193E+02 -.274E+02   0.121E-03 0.282E-04 -.303E-03
   0.449E+02 -.756E+02 -.997E+02   -.453E+02 0.957E+02 0.127E+03   0.387E+00 -.201E+02 -.272E+02   -.329E-04 -.398E-04 0.156E-03
   -.418E+02 -.771E+02 0.999E+02   0.588E+02 0.863E+02 -.128E+03   -.170E+02 -.923E+01 0.277E+02   -.133E-04 -.270E-03 0.137E-03
   -.431E+02 -.714E+02 0.931E+02   0.602E+02 0.793E+02 -.121E+03   -.171E+02 -.792E+01 0.279E+02   0.748E-05 -.484E-04 0.256E-03
   -.414E+02 -.823E+02 0.112E+03   0.580E+02 0.928E+02 -.139E+03   -.166E+02 -.105E+02 0.271E+02   0.591E-05 -.272E-04 -.284E-03
   0.414E+02 0.823E+02 -.112E+03   -.580E+02 -.928E+02 0.139E+03   0.166E+02 0.105E+02 -.271E+02   -.157E-04 0.265E-04 0.243E-03
   0.431E+02 0.714E+02 -.931E+02   -.602E+02 -.793E+02 0.121E+03   0.171E+02 0.792E+01 -.279E+02   -.554E-05 0.536E-04 -.305E-03
   0.418E+02 0.771E+02 -.999E+02   -.588E+02 -.863E+02 0.128E+03   0.170E+02 0.922E+01 -.277E+02   0.118E-04 0.270E-03 -.424E-04
   -.883E+02 -.241E+01 0.973E+02   0.105E+03 -.779E+01 -.125E+03   -.167E+02 0.102E+02 0.273E+02   -.770E-04 -.849E-04 0.282E-03
   -.105E+03 -.728E+01 0.106E+03   0.124E+03 -.126E+01 -.132E+03   -.186E+02 0.854E+01 0.264E+02   -.872E-04 0.102E-04 -.546E-04
   -.900E+02 -.291E+01 0.106E+03   0.108E+03 -.621E+01 -.133E+03   -.178E+02 0.907E+01 0.269E+02   0.497E-04 0.942E-04 -.946E-04
   0.899E+02 0.289E+01 -.106E+03   -.108E+03 0.621E+01 0.133E+03   0.178E+02 -.906E+01 -.269E+02   -.627E-04 -.958E-04 0.138E-03
   0.105E+03 0.727E+01 -.106E+03   -.124E+03 0.126E+01 0.132E+03   0.186E+02 -.853E+01 -.264E+02   0.893E-04 -.102E-04 -.446E-05
   0.883E+02 0.242E+01 -.973E+02   -.105E+03 0.777E+01 0.125E+03   0.167E+02 -.102E+02 -.273E+02   0.863E-04 0.790E-04 -.265E-03
   0.429E+02 -.730E+02 0.913E+02   -.413E+02 0.920E+02 -.119E+03   -.159E+01 -.190E+02 0.273E+02   -.414E-05 -.149E-03 0.309E-03
   0.590E+02 -.846E+02 0.106E+03   -.600E+02 0.104E+03 -.133E+03   0.103E+01 -.199E+02 0.269E+02   0.772E-04 0.810E-04 -.101E-03
   0.483E+02 -.758E+02 0.108E+03   -.475E+02 0.947E+02 -.135E+03   -.813E+00 -.189E+02 0.274E+02   0.335E-03 -.152E-03 -.539E-03
   -.483E+02 0.758E+02 -.108E+03   0.475E+02 -.947E+02 0.135E+03   0.812E+00 0.189E+02 -.274E+02   -.334E-03 0.152E-03 0.581E-03
   -.590E+02 0.846E+02 -.106E+03   0.600E+02 -.104E+03 0.133E+03   -.103E+01 0.199E+02 -.269E+02   -.791E-04 -.779E-04 0.434E-04
   -.428E+02 0.730E+02 -.913E+02   0.413E+02 -.920E+02 0.119E+03   0.159E+01 0.190E+02 -.273E+02   0.942E-05 0.148E-03 -.287E-03
   0.462E+02 0.760E+02 0.899E+02   -.641E+02 -.848E+02 -.117E+03   0.179E+02 0.885E+01 0.267E+02   0.447E-04 0.202E-03 0.295E-03
   0.463E+02 0.953E+02 0.105E+03   -.633E+02 -.107E+03 -.131E+03   0.170E+02 0.114E+02 0.265E+02   0.323E-04 0.152E-04 -.548E-04
   0.422E+02 0.821E+02 0.108E+03   -.591E+02 -.929E+02 -.134E+03   0.169E+02 0.108E+02 0.268E+02   -.555E-04 0.161E-03 -.109E-03
   -.422E+02 -.821E+02 -.108E+03   0.591E+02 0.928E+02 0.134E+03   -.169E+02 -.108E+02 -.268E+02   0.576E-04 -.148E-03 0.148E-03
   -.463E+02 -.953E+02 -.105E+03   0.634E+02 0.107E+03 0.131E+03   -.170E+02 -.114E+02 -.265E+02   -.334E-04 -.206E-04 -.164E-05
   -.462E+02 -.760E+02 -.900E+02   0.641E+02 0.848E+02 0.117E+03   -.179E+02 -.885E+01 -.267E+02   -.536E-04 -.203E-03 -.280E-03
   -.607E+02 -.289E+02 -.257E+01   0.865E+02 0.484E+02 0.277E+01   -.259E+02 -.194E+02 -.198E+00   0.244E-03 -.636E-04 0.106E-03
   -.642E+02 -.218E+02 -.436E+01   0.901E+02 0.407E+02 0.373E+01   -.259E+02 -.188E+02 0.632E+00   0.137E-04 0.510E-04 0.154E-03
   -.648E+02 -.258E+02 0.936E+01   0.905E+02 0.453E+02 -.928E+01   -.257E+02 -.195E+02 -.756E-01   0.176E-03 0.888E-04 -.135E-03
   0.649E+02 0.258E+02 -.939E+01   -.905E+02 -.453E+02 0.931E+01   0.257E+02 0.195E+02 0.724E-01   -.169E-03 -.851E-04 0.117E-03
   0.642E+02 0.218E+02 0.438E+01   -.901E+02 -.406E+02 -.375E+01   0.259E+02 0.188E+02 -.629E+00   -.153E-04 -.509E-04 -.211E-03
   0.606E+02 0.290E+02 0.256E+01   -.865E+02 -.484E+02 -.275E+01   0.259E+02 0.194E+02 0.197E+00   -.249E-03 0.644E-04 -.299E-04
   0.542E+02 -.438E+02 -.583E+01   -.840E+02 0.560E+02 0.620E+01   0.298E+02 -.122E+02 -.380E+00   -.139E-03 -.603E-04 0.178E-03
   0.506E+02 -.454E+02 -.988E+01   -.798E+02 0.582E+02 0.988E+01   0.292E+02 -.128E+02 -.933E-02   -.490E-04 0.521E-04 0.176E-03
   0.563E+02 -.403E+02 0.506E+01   -.861E+02 0.529E+02 -.443E+01   0.299E+02 -.126E+02 -.632E+00   -.190E-03 -.404E-05 -.282E-03
   -.563E+02 0.403E+02 -.507E+01   0.861E+02 -.529E+02 0.444E+01   -.299E+02 0.126E+02 0.633E+00   0.186E-03 0.546E-05 0.264E-03
   -.506E+02 0.454E+02 0.991E+01   0.798E+02 -.582E+02 -.992E+01   -.292E+02 0.128E+02 0.120E-01   0.442E-04 -.504E-04 -.231E-03
   -.542E+02 0.438E+02 0.580E+01   0.841E+02 -.560E+02 -.617E+01   -.298E+02 0.122E+02 0.377E+00   0.131E-03 0.689E-04 -.105E-03
   0.578E+01 0.684E+02 -.470E+00   -.145E+01 -.100E+03 0.126E+00   -.435E+01 0.319E+02 0.347E+00   0.268E-03 0.227E-03 0.819E-04
   0.133E+02 0.672E+02 -.577E+01   -.977E+01 -.990E+02 0.516E+01   -.348E+01 0.317E+02 0.612E+00   0.304E-04 0.824E-04 0.152E-03
   0.971E+01 0.674E+02 0.102E+02   -.576E+01 -.995E+02 -.105E+02   -.395E+01 0.320E+02 0.350E+00   0.391E-04 0.649E-04 -.408E-03
   -.969E+01 -.674E+02 -.102E+02   0.575E+01 0.995E+02 0.105E+02   0.395E+01 -.320E+02 -.350E+00   -.290E-04 -.653E-04 0.391E-03
   -.132E+02 -.672E+02 0.579E+01   0.976E+01 0.990E+02 -.518E+01   0.348E+01 -.317E+02 -.610E+00   -.335E-04 -.843E-04 -.210E-03
   -.580E+01 -.684E+02 0.458E+00   0.147E+01 0.100E+03 -.114E+00   0.435E+01 -.319E+02 -.348E+00   -.264E-03 -.238E-03 -.122E-04
   -.873E+02 0.123E+02 -.391E+01   0.116E+03 0.269E+01 0.444E+01   -.284E+02 -.150E+02 -.572E+00   -.277E-03 -.371E-04 0.318E-03
   -.875E+02 0.119E+02 -.158E+02   0.116E+03 0.272E+01 0.179E+02   -.286E+02 -.147E+02 -.210E+01   -.328E-04 -.206E-04 0.126E-03
   -.873E+02 0.125E+02 0.928E+01   0.116E+03 0.234E+01 -.970E+01   -.285E+02 -.149E+02 0.438E+00   -.102E-03 -.758E-04 -.495E-03
   0.872E+02 -.125E+02 -.923E+01   -.116E+03 -.234E+01 0.964E+01   0.285E+02 0.149E+02 -.429E+00   0.102E-03 0.571E-04 0.480E-03
   0.874E+02 -.120E+02 0.158E+02   -.116E+03 -.270E+01 -.178E+02   0.286E+02 0.147E+02 0.209E+01   0.331E-04 0.229E-04 -.172E-03
   0.873E+02 -.123E+02 0.383E+01   -.116E+03 -.269E+01 -.436E+01   0.284E+02 0.150E+02 0.560E+00   0.286E-03 0.399E-04 -.261E-03
   0.331E+02 -.756E+02 0.269E+01   -.602E+02 0.923E+02 -.361E+01   0.272E+02 -.167E+02 0.942E+00   -.148E-03 0.190E-03 -.996E-04
   0.335E+02 -.832E+02 -.818E+01   -.605E+02 0.101E+03 0.917E+01   0.271E+02 -.176E+02 -.988E+00   -.623E-04 -.659E-04 0.115E-03
   0.325E+02 -.782E+02 0.158E+02   -.597E+02 0.950E+02 -.173E+02   0.272E+02 -.168E+02 0.148E+01   -.120E-03 0.715E-06 -.154E-04
   -.325E+02 0.782E+02 -.158E+02   0.597E+02 -.950E+02 0.173E+02   -.272E+02 0.168E+02 -.148E+01   0.121E-03 0.104E-04 -.222E-05
   -.335E+02 0.832E+02 0.820E+01   0.605E+02 -.101E+03 -.918E+01   -.271E+02 0.176E+02 0.984E+00   0.697E-04 0.616E-04 -.163E-03
   -.330E+02 0.756E+02 -.269E+01   0.601E+02 -.923E+02 0.360E+01   -.272E+02 0.167E+02 -.944E+00   0.158E-03 -.195E-03 0.167E-03
   0.461E+02 0.676E+02 -.982E+01   -.468E+02 -.995E+02 0.110E+02   0.707E+00 0.318E+02 -.116E+01   0.108E-03 0.169E-03 0.953E-04
   0.541E+02 0.709E+02 -.145E+02   -.557E+02 -.103E+03 0.162E+02   0.160E+01 0.322E+02 -.178E+01   0.635E-04 -.507E-04 0.120E-03
   0.539E+02 0.668E+02 0.739E+01   -.552E+02 -.988E+02 -.770E+01   0.132E+01 0.320E+02 0.311E+00   0.619E-04 0.293E-04 -.188E-03
   -.538E+02 -.668E+02 -.737E+01   0.551E+02 0.988E+02 0.767E+01   -.132E+01 -.320E+02 -.306E+00   -.716E-04 -.189E-04 0.166E-03
   -.541E+02 -.709E+02 0.145E+02   0.557E+02 0.103E+03 -.163E+02   -.160E+01 -.322E+02 0.178E+01   -.611E-04 0.550E-04 -.164E-03
   -.461E+02 -.676E+02 0.978E+01   0.468E+02 0.994E+02 -.109E+02   -.705E+00 -.318E+02 0.116E+01   -.103E-03 -.170E-03 -.336E-04
   0.210E+02 -.114E+01 -.464E+02   -.327E+02 0.142E+00 0.782E+02   0.116E+02 0.104E+01 -.317E+02   0.506E-04 -.496E-04 0.470E-04
   0.429E+00 0.122E+00 -.487E+02   -.223E+00 -.242E+00 0.814E+02   -.209E+00 0.121E+00 -.326E+02   0.155E-04 -.138E-04 0.181E-03
   0.426E-01 -.128E+01 0.363E+02   0.191E+00 0.153E+01 -.687E+02   -.263E+00 -.245E+00 0.324E+02   -.488E-04 0.907E-04 -.352E-03
   -.412E-01 0.127E+01 -.363E+02   -.189E+00 -.152E+01 0.687E+02   0.259E+00 0.242E+00 -.324E+02   0.420E-04 -.898E-04 0.336E-03
   -.427E+00 -.115E+00 0.488E+02   0.220E+00 0.235E+00 -.814E+02   0.211E+00 -.123E+00 0.326E+02   -.159E-04 0.147E-04 -.229E-03
   -.211E+02 0.114E+01 0.464E+02   0.328E+02 -.138E+00 -.782E+02   -.116E+02 -.105E+01 0.317E+02   -.579E-04 0.505E-04 0.267E-04
   0.102E+03 0.502E+02 -.547E+01   -.996E+02 -.504E+02 0.593E+01   -.204E+01 0.197E+00 -.460E+00   -.115E-03 0.232E-04 -.691E-05
   0.111E+03 0.511E+02 -.251E+02   -.109E+03 -.521E+02 0.250E+02   -.190E+01 0.103E+01 0.114E+00   0.176E-03 -.113E-03 0.286E-03
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   -.108E+03 -.477E+02 -.177E+02   0.106E+03 0.483E+02 0.175E+02   0.197E+01 -.654E+00 0.169E+00   -.170E-03 -.212E-04 0.532E-03
   -.111E+03 -.511E+02 0.252E+02   0.109E+03 0.521E+02 -.251E+02   0.190E+01 -.103E+01 -.114E+00   -.185E-03 0.110E-03 -.378E-03
   -.102E+03 -.503E+02 0.546E+01   0.996E+02 0.505E+02 -.592E+01   0.204E+01 -.194E+00 0.459E+00   0.973E-04 -.212E-04 0.131E-03
   -.922E+02 0.680E+02 -.144E+02   0.916E+02 -.660E+02 0.141E+02   0.566E+00 -.204E+01 0.309E+00   -.447E-03 -.334E-03 0.101E-03
   -.999E+02 0.709E+02 -.247E+02   0.998E+02 -.688E+02 0.245E+02   0.548E-01 -.216E+01 0.130E+00   -.203E-03 -.503E-04 0.320E-03
   -.958E+02 0.650E+02 0.187E+02   0.953E+02 -.630E+02 -.186E+02   0.452E+00 -.200E+01 -.113E+00   0.158E-04 -.156E-03 -.391E-03
   0.958E+02 -.650E+02 -.188E+02   -.953E+02 0.630E+02 0.187E+02   -.452E+00 0.200E+01 0.115E+00   -.296E-04 0.140E-03 0.364E-03
   0.999E+02 -.709E+02 0.247E+02   -.998E+02 0.688E+02 -.246E+02   -.541E-01 0.216E+01 -.130E+00   0.210E-03 0.511E-04 -.414E-03
   0.922E+02 -.680E+02 0.144E+02   -.916E+02 0.660E+02 -.141E+02   -.568E+00 0.204E+01 -.312E+00   0.458E-03 0.342E-03 0.338E-04
   -.108E+02 -.108E+03 -.584E+01   0.936E+01 0.107E+03 0.628E+01   0.147E+01 0.152E+01 -.439E+00   -.365E-03 -.260E-03 0.434E-03
   -.103E+02 -.120E+03 -.256E+02   0.844E+01 0.119E+03 0.254E+02   0.183E+01 0.112E+01 0.237E+00   0.347E-04 0.718E-04 0.211E-03
   -.110E+02 -.116E+03 0.167E+02   0.950E+01 0.115E+03 -.167E+02   0.154E+01 0.134E+01 -.195E-01   0.221E-03 -.169E-03 -.708E-03
   0.110E+02 0.116E+03 -.167E+02   -.950E+01 -.115E+03 0.167E+02   -.154E+01 -.134E+01 0.195E-01   -.212E-03 0.163E-03 0.675E-03
   0.103E+02 0.120E+03 0.256E+02   -.845E+01 -.119E+03 -.254E+02   -.183E+01 -.112E+01 -.236E+00   -.342E-04 -.686E-04 -.307E-03
   0.108E+02 0.108E+03 0.582E+01   -.937E+01 -.107E+03 -.626E+01   -.146E+01 -.152E+01 0.439E+00   0.361E-03 0.266E-03 -.309E-03
   0.428E+01 0.193E+01 -.682E+02   -.425E+01 -.191E+01 0.683E+02   -.449E-01 -.267E-01 -.620E-01   0.114E-04 0.212E-03 0.512E-03
   0.166E+01 0.268E+01 -.312E+02   -.159E+01 -.265E+01 0.316E+02   -.719E-01 -.408E-01 -.469E+00   0.629E-04 0.245E-03 -.519E-03
   0.350E+01 -.271E+01 -.505E+02   -.344E+01 0.269E+01 0.507E+02   -.657E-01 -.163E-02 -.212E+00   0.160E-03 -.442E-03 0.896E-04
   -.165E+01 -.271E+01 0.312E+02   0.159E+01 0.269E+01 -.317E+02   0.721E-01 0.419E-01 0.469E+00   -.542E-04 -.244E-03 0.444E-03
   -.428E+01 -.190E+01 0.683E+02   0.424E+01 0.188E+01 -.683E+02   0.441E-01 0.261E-01 0.610E-01   -.167E-04 -.211E-03 -.598E-03
   -.350E+01 0.271E+01 0.505E+02   0.344E+01 -.269E+01 -.507E+02   0.661E-01 0.131E-02 0.213E+00   -.154E-03 0.440E-03 0.799E-04
   0.309E+01 -.255E+01 -.591E+02   -.306E+01 0.241E+01 0.595E+02   -.502E-01 0.142E+00 -.323E+00   0.561E-03 0.534E-03 0.524E-03
   0.138E+01 0.223E+01 -.493E+02   -.137E+01 -.219E+01 0.493E+02   -.729E-02 -.330E-01 0.287E-01   -.938E-04 -.200E-03 -.923E-04
   0.658E+00 -.252E+00 -.439E+02   -.630E+00 0.158E+00 0.441E+02   -.166E-01 0.117E+00 -.158E+00   0.519E-05 0.257E-03 -.491E-03
   -.720E+00 0.248E+00 0.439E+02   0.690E+00 -.155E+00 -.441E+02   0.182E-01 -.117E+00 0.157E+00   -.696E-05 -.257E-03 0.540E-03
   -.137E+01 -.223E+01 0.494E+02   0.136E+01 0.220E+01 -.494E+02   0.649E-02 0.332E-01 -.278E-01   0.955E-04 0.199E-03 -.791E-05
   -.301E+01 0.261E+01 0.591E+02   0.299E+01 -.247E+01 -.595E+02   0.495E-01 -.143E+00 0.323E+00   -.549E-03 -.526E-03 -.475E-03
   0.769E+01 0.392E+02 -.175E+01   -.867E+01 -.386E+02 0.199E+01   0.933E+00 -.607E+00 -.245E+00   0.238E-03 0.719E-04 0.222E-03
   0.871E+01 0.397E+02 -.791E+01   -.983E+01 -.389E+02 0.780E+01   0.111E+01 -.840E+00 0.113E+00   0.195E-04 0.336E-04 0.982E-04
   0.113E+02 0.419E+02 0.723E+01   -.123E+02 -.412E+02 -.706E+01   0.949E+00 -.650E+00 -.194E+00   -.207E-04 -.804E-04 -.191E-03
   -.113E+02 -.419E+02 -.722E+01   0.123E+02 0.412E+02 0.705E+01   -.947E+00 0.648E+00 0.194E+00   0.343E-04 0.656E-04 0.178E-03
   -.870E+01 -.397E+02 0.792E+01   0.982E+01 0.389E+02 -.781E+01   -.111E+01 0.839E+00 -.114E+00   -.287E-04 -.358E-04 -.141E-03
   -.771E+01 -.393E+02 0.170E+01   0.870E+01 0.386E+02 -.194E+01   -.928E+00 0.603E+00 0.254E+00   -.235E-03 -.696E-04 -.174E-03
   -.393E+02 -.119E+02 -.185E+01   0.393E+02 0.107E+02 0.169E+01   -.966E-02 0.124E+01 0.215E+00   0.100E-03 -.168E-04 -.302E-04
   -.399E+02 -.126E+02 -.621E+01   0.397E+02 0.113E+02 0.608E+01   0.204E+00 0.136E+01 0.133E+00   -.670E-04 -.202E-04 0.118E-03
   -.402E+02 -.123E+02 0.109E+02   0.402E+02 0.111E+02 -.108E+02   0.395E-01 0.127E+01 -.113E+00   -.553E-04 -.851E-05 -.123E-03
   0.402E+02 0.123E+02 -.109E+02   -.402E+02 -.111E+02 0.109E+02   -.376E-01 -.127E+01 0.112E+00   0.682E-04 0.169E-04 0.111E-03
   0.400E+02 0.126E+02 0.623E+01   -.398E+02 -.113E+02 -.611E+01   -.203E+00 -.136E+01 -.135E+00   0.659E-04 0.198E-04 -.161E-03
   0.393E+02 0.119E+02 0.185E+01   -.393E+02 -.107E+02 -.168E+01   0.149E-01 -.124E+01 -.214E+00   -.103E-03 0.194E-04 0.887E-04
   0.286E+02 -.297E+02 -.506E+01   -.275E+02 0.303E+02 0.483E+01   -.111E+01 -.649E+00 0.273E+00   0.632E-04 -.383E-03 0.985E-04
   0.298E+02 -.285E+02 -.785E+01   -.285E+02 0.290E+02 0.761E+01   -.129E+01 -.534E+00 0.230E+00   0.308E-04 -.226E-04 0.110E-03
   0.317E+02 -.283E+02 0.858E+01   -.307E+02 0.289E+02 -.855E+01   -.110E+01 -.600E+00 -.817E-01   0.744E-04 -.140E-03 -.216E-03
   -.317E+02 0.283E+02 -.857E+01   0.307E+02 -.288E+02 0.854E+01   0.110E+01 0.601E+00 0.777E-01   -.844E-04 0.142E-03 0.198E-03
   -.298E+02 0.285E+02 0.787E+01   0.285E+02 -.291E+02 -.764E+01   0.129E+01 0.535E+00 -.231E+00   -.277E-04 0.213E-04 -.149E-03
   -.286E+02 0.297E+02 0.504E+01   0.275E+02 -.303E+02 -.481E+01   0.111E+01 0.652E+00 -.268E+00   -.594E-04 0.391E-03 -.443E-04
   -.326E+00 -.254E+00 0.724E+02   0.429E+00 0.298E+00 -.803E+02   -.822E-01 -.488E-01 0.788E+01   0.115E-04 -.195E-04 0.662E-04
   -.405E+00 0.218E+00 -.707E+02   0.437E+00 -.243E+00 0.786E+02   -.382E-01 0.277E-01 -.789E+01   -.599E-05 0.557E-05 -.663E-04
   0.197E+02 0.155E+01 -.661E+02   -.226E+02 -.180E+01 0.734E+02   0.281E+01 0.226E+00 -.728E+01   0.594E-05 -.106E-05 -.247E-05
   -.196E+02 -.156E+01 0.661E+02   0.225E+02 0.180E+01 -.733E+02   -.279E+01 -.226E+00 0.727E+01   -.663E-05 0.109E-05 0.186E-04
   0.405E+00 -.214E+00 0.707E+02   -.437E+00 0.239E+00 -.786E+02   0.379E-01 -.274E-01 0.789E+01   0.580E-05 -.544E-05 0.571E-04
   0.333E+00 0.256E+00 -.723E+02   -.437E+00 -.301E+00 0.803E+02   0.832E-01 0.494E-01 -.788E+01   -.126E-04 0.195E-04 -.627E-04
 -----------------------------------------------------------------------------------------------
   0.201E-01 0.185E-02 0.583E-02   0.180E-12 0.524E-12 0.284E-13   -.188E-01 -.315E-02 -.464E-02   0.168E-04 0.259E-04 0.214E-04
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      2.87750      0.71698      0.45843        -0.022997     -0.001851     -0.009445
      2.95549      0.75220      7.34979         0.005846     -0.000778      0.002789
      2.87522      0.70168     14.29475        -0.036083     -0.007871      0.009997
      1.90197      7.57057      6.43995         0.035667      0.008060     -0.010589
      1.82259      7.52041     13.38475        -0.006218      0.001240     -0.003328
      1.90002      7.55555     20.27602         0.021211      0.002762      0.005965
      7.53647      2.10762      0.48189        -0.000637      0.002778      0.011778
      7.44253      2.16387      7.36968        -0.000267     -0.010248     -0.006497
      7.59410      2.08960     14.32864        -0.013999      0.030702      0.017197
     -2.81639      6.18282      6.40593         0.013752     -0.029802     -0.015558
     -2.66482      6.10864     13.36490        -0.000049      0.009573      0.006038
     -2.75958      6.16496     20.25257         0.001083     -0.003122     -0.012769
      3.93206      5.40002      0.46192         0.009477      0.003647     -0.025210
      3.93259      5.34754      7.36387        -0.002998      0.000796      0.001438
      3.93272      5.46968     14.30848         0.003906     -0.012015      0.003360
      0.84491      2.80256      6.42609        -0.003750      0.012222     -0.003348
      0.84513      2.92488     13.37070         0.003041     -0.001084     -0.000788
      0.84523      2.87241     20.27263        -0.009172     -0.003819      0.023842
      1.87247      7.55989      3.93237         0.016091     -0.013348     -0.038861
      2.00063      7.63084     10.89171         0.000673      0.000876      0.001551
      1.94637      7.60573     17.77669        -0.037391     -0.053319     -0.048977
      2.83039      0.66629      2.95773         0.039412      0.052932      0.045485
      2.77699      0.64150      9.84276        -0.001803     -0.000312      0.000428
      2.90534      0.71264     16.80229        -0.017267      0.013764      0.040439
     -2.67527      6.09371      3.90978        -0.000112      0.009667      0.003001
     -2.77544      6.15772     10.86700         0.001759     -0.001183      0.001710
     -2.70280      6.12570     17.74435        -0.054193      0.000326      0.075972
      7.47996      2.14679      2.99017         0.054107      0.000670     -0.077033
      7.55351      2.11470      9.86751        -0.001719      0.000029     -0.000043
      7.45270      2.17867     16.82477         0.000050     -0.010031     -0.002510
      0.80616      2.87648      3.92876        -0.008317     -0.007465     -0.021289
      0.81994      2.75996     10.87329        -0.000586     -0.000730      0.001006
      0.81943      2.78407     17.76768         0.011910      0.011946      0.026212
      3.95800      5.48841      2.96689        -0.013285     -0.013601     -0.028494
      3.95780      5.51266      9.86127         0.001216      0.001249      0.000378
      3.97121      5.39566     16.80578         0.009627      0.008283      0.023251
     -0.84000      4.01675      1.73036        -0.067594      0.017018      0.001097
     -0.83802      4.02046      8.61782        -0.004639     -0.004407      0.002046
     -0.84895      4.03908     15.56097        -0.034751     -0.009900      0.007721
      5.62651      4.23341      5.17374         0.032480      0.007868     -0.007796
      5.61589      4.25201     12.11666         0.005130      0.004667     -0.001905
      5.61741      4.25551     19.00414         0.067539     -0.016858     -0.001360
      1.70664      5.50792      1.74194        -0.003399      0.005635     -0.010126
      1.70990      5.53023      8.64574        -0.003392      0.007300     -0.002147
      1.71118      5.52175     15.58322         0.015259      0.000478     -0.004741
      3.06636      2.75061      5.15119        -0.015292     -0.000413      0.005036
      3.06786      2.74224     12.08885         0.002996     -0.007313      0.002369
      3.07071      2.76457     18.99267         0.004543     -0.006379      0.009715
     -0.85820      6.99060      1.70192        -0.017002     -0.076333      0.003106
     -0.87834      6.98282      8.60759         0.004943      0.002579     -0.001493
     -0.84618      6.99783     15.54065        -0.004219     -0.019177      0.009168
      5.62374      1.27459      5.19397         0.004062      0.020246     -0.009251
      5.65610      1.28967     12.12694        -0.004837     -0.003464      0.001631
      5.63550      1.28170     19.03248         0.016004      0.079289     -0.003659
      5.01060      1.03123      1.74535         0.092528      0.011010     -0.034595
      5.02221      1.01511      8.73503         0.007821      0.002219     -0.002983
      5.04042      1.03645     15.52876         0.008304     -0.004033      0.019610
     -0.26295      7.23600      5.20541        -0.008046      0.004223     -0.019370
     -0.24442      7.25731     11.99985        -0.006772     -0.001328      0.003250
     -0.23341      7.24114     18.98958        -0.094823     -0.011208      0.034054
      6.14816      3.82660      1.68682         0.067699     -0.039404      0.027548
      6.15205      3.85417      8.69173         0.001324     -0.002468      0.001576
      6.14849      3.82581     15.47430         0.016126     -0.015553     -0.005627
     -1.37098      4.44659      5.26019        -0.015078      0.014860      0.005945
     -1.37411      4.41827     12.04307        -0.002633      0.003098     -0.001558
     -1.37077      4.44611     19.04780        -0.070239      0.040518     -0.028022
      3.17128      3.40750      1.78207         0.022597      0.002667     -0.011096
      3.14513      3.40319      8.72933         0.002238      0.000793      0.002804
      3.15631      3.40271     15.53159         0.010887      0.010091     -0.002097
      1.62112      4.86959      5.20281        -0.010945     -0.011023      0.002405
      1.63269      4.86934     12.00541        -0.002239     -0.002017     -0.002600
      1.60606      4.86493     18.95258        -0.022478     -0.003840      0.010448
      0.04294     -0.00814      1.61007        -0.062343      0.045142      0.058102
      9.54479      0.00317      8.26723        -0.003973      0.002084     -0.001598
     -4.75521      8.26040     15.79617        -0.029392      0.011559     -0.039596
      9.53268      0.01188      4.93860         0.029416     -0.011398      0.042411
     -4.76699      8.26930     12.46712         0.003904     -0.002100      0.001865
     -0.04208      0.00829     19.12435         0.066762     -0.044824     -0.069199
      1.20280      2.12960      1.76403         0.004616      0.006115      0.003637
      1.18302      2.04392      8.64476        -0.004175      0.003324      0.001943
      1.20342      2.06673     15.53720        -0.027234      0.018882      0.002907
      3.57404      6.20553      5.19739         0.026964     -0.018391     -0.002998
      3.59473      6.22857     12.08985         0.004085     -0.003305     -0.002276
      3.57450      6.14263     18.97041        -0.004821     -0.006259     -0.002826
      7.17044      0.00058      1.74028        -0.023244     -0.014536      0.027541
      7.18536      0.00675      8.65513         0.002658      0.002425     -0.003901
      2.39386      8.26043     15.55702        -0.006772      0.023752     -0.034776
      2.38364      0.01204      5.17761         0.006500     -0.023850      0.034669
     -2.40755      8.26572     12.07942        -0.002757     -0.002628      0.003501
      2.38272     -0.00054     18.99435         0.023470      0.014449     -0.027288
     -3.55921      6.16512      1.75807        -0.013401     -0.019255     -0.004784
      5.95164      6.23297      8.64193         0.000134     -0.002862      0.002193
     -3.56735      6.18699     15.53077        -0.003532     -0.002886      0.014667
      8.34484      2.08540      5.20373         0.003517      0.002770     -0.014844
     -1.17389      2.03949     12.09270         0.000048      0.003012     -0.002828
     -1.21572      2.10764     18.97644         0.013269      0.019849      0.005397
      0.02972      5.52295      6.92740        -0.007688     -0.006158      0.000947
      0.02371      5.52105     13.81176        -0.004728     -0.014741      0.000531
      0.03410      5.51768      0.00837        -0.006235     -0.015930      0.002644
      4.75398      2.75132      6.92292         0.004561      0.014642     -0.000877
      4.74800      2.74962     13.80711         0.007499      0.006249     -0.001322
      4.74326      2.75463     20.72623         0.006609      0.016061     -0.002256
      4.81515      2.74487      3.47320        -0.024536      0.002894      0.007427
      4.79967      2.76570     10.40352         0.004173      0.002772      0.000703
      4.79539      2.74707     17.27441         0.011626      0.023491      0.002904
     -0.01818      5.52523      3.46006        -0.011371     -0.023450     -0.002612
     -0.02184      5.50679     10.33110        -0.004269     -0.002685     -0.001154
     -0.03756      5.52781     17.26141         0.024594     -0.003164     -0.007232
      3.66163      0.24533      1.71738        -0.054972      0.027800     -0.003297
      3.66713      0.24438      8.63391        -0.000658     -0.006332     -0.000190
      3.68767      0.25462     15.54289         0.012134     -0.010580     -0.028490
      1.08981      8.01781      5.19163        -0.010309      0.009283      0.027829
      1.11068      8.02809     12.10073         0.000684      0.005577     -0.001338
      1.11551      8.02703     19.01709         0.058187     -0.030531      0.010428
      7.50347      3.04576      1.71770        -0.006676     -0.000467      0.050285
      7.49639      3.06041      8.63556         0.000072      0.006440      0.005611
      7.50623      3.05388     15.54214        -0.000039      0.022189     -0.020496
     -2.72869      5.21854      5.19246         0.001763     -0.020453      0.018831
     -2.71849      5.21204     12.09903         0.000005     -0.005801     -0.006707
     -2.72627      5.22678     19.01680         0.009440     -0.001711     -0.048132
      3.16020      4.97071      1.73742         0.006544      0.005887      0.046796
      3.15386      4.96369      8.65064         0.000009      0.001871     -0.004906
      3.15680      4.96526     15.55631        -0.034662     -0.019477     -0.046849
      1.62069      3.30701      5.17820         0.033639      0.019630      0.044361
      1.62390      3.30881     12.08399        -0.000129     -0.001348      0.003214
      1.61715      3.30169     18.99711        -0.006825     -0.003047     -0.043007
     -0.01043      0.01851      3.95982         0.021299     -0.004456     -0.037861
     -4.76171      8.26566     13.44523        -0.005789      0.002234     -0.001523
      9.16558     -0.02011     20.03713        -0.061842     -0.023040      0.027977
      0.38607      0.02023      0.69650         0.057735      0.022429     -0.016971
      9.53955      0.00677      7.28912         0.005658     -0.002180      0.001474
     -4.76438      8.25369     16.77501        -0.021282      0.004649      0.035143
 -----------------------------------------------------------------------------------
    total drift:                                0.001236     -0.001278      0.001206


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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -934.58216471 eV

  energy  without entropy=     -934.58216471  energy(sigma->0) =     -934.58216471
 
 d Force = 0.4135990E-02[ 0.350E-02, 0.477E-02]  d Energy = 0.4165876E-02-0.299E-04
 d Force = 0.8734481E-01[ 0.805E-01, 0.942E-01]  d Ewald  = 0.8734364E-01 0.117E-05


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


    POTLOK:  cpu time    0.04: real time    0.04


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


 stress matrix after NEB project (eV)
    -46.63576      0.36730      1.82372
      0.36730    -43.90397     -0.30540
      1.82372     -0.30540    -45.52882
  FORCES: max atom, RMS     0.106089    0.038465
  FORCE total and by dimension    0.441931    0.094823
  Stress total and by dimension   78.628457   46.635759
 Conjugate gradient step on ions:
 trial-energy change:   -0.004166  1 .order   -0.004136   -0.004768   -0.003504
  (g-gl).g = 0.672E-02      g.g   = 0.629E-02  gl.gl    = 0.620E-02
 g(Force)  = 0.629E-02   g(Stress)= 0.000E+00 ortho     = 0.185E-03
 gamma     =   1.08311
 trial     =   0.73457
 opt step  =   2.16904  (harmonic =   2.76959) maximal distance =0.00982719
 next E    =  -934.585808   (d E  =  -0.00781)


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


    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   :      61329.98 KBytes
  max/ min on nodes  :       5750.11       4783.98

    ORTHCH:  cpu time    0.24: real time    0.25
     LOOP+:  cpu time   13.98: real time   14.05


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


    POTLOK:  cpu time    0.03: real time    0.03
    SETDIJ:  cpu time    0.01: real time    0.01
     EDDAV:  cpu time    1.74: real time    1.74
       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    1.82: real time    1.83

 eigenvalue-minimisations  :  4176
 total energy-change (2. order) : 0.5493044E-02  (-0.5069007E+00)
 number of electron     863.9999965 magnetization 
 augmentation part      122.8600780 magnetization 

 Broyden mixing:
  rms(total) = 0.46783E-01    rms(broyden)= 0.46527E-01
  rms(prec ) = 0.47629E-01
  weight for this iteration     100.00

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      3158.96111844
  Ewald energy   TEWEN  =    -49543.64189131
  -Hartree energ DENC   =    -17288.45358209
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      3631.60736255
  PAW double counting   =    101751.11717658  -101747.35710605
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -8039.49603368
  atomic energy  EATOM  =     67142.68628395
  ---------------------------------------------------
  free energy    TOTEN  =      -934.57667161 eV

  energy without entropy =     -934.57667161  energy(sigma->0) =     -934.57667161


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




----------------------------------------- Iteration   17(   2)  ---------------------------------------


    POTLOK:  cpu time    0.03: real time    0.03
    SETDIJ:  cpu time    0.01: real time    0.01
    EDDIAG:  cpu time    0.34: real time    0.34
  RMM-DIIS:  cpu time    0.72: real time    0.73
    ORTHCH:  cpu time    0.12: real time    0.12
       DOS:  cpu time    0.00: real time    0.00
    CHARGE:  cpu time    0.04: real time    0.04
    MIXING:  cpu time    0.00: real time    0.00
    --------------------------------------------
      LOOP:  cpu time    1.27: real time    1.28

 eigenvalue-minimisations  :  4176
 total energy-change (2. order) :-0.1133490E-01  (-0.1292093E-01)
 number of electron     863.9999965 magnetization 
 augmentation part      122.8603322 magnetization 

 Broyden mixing:
  rms(total) = 0.18569E-01    rms(broyden)= 0.18482E-01
  rms(prec ) = 0.19607E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.9421
  0.9421

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      3158.96111844
  Ewald energy   TEWEN  =    -49543.64189131
  -Hartree energ DENC   =    -17288.24168804
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      3631.59493640
  PAW double counting   =    101757.36085132  -101753.60519562
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -8039.70242165
  atomic energy  EATOM  =     67142.68628395
  ---------------------------------------------------
  free energy    TOTEN  =      -934.58800652 eV

  energy without entropy =     -934.58800652  energy(sigma->0) =     -934.58800652


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




----------------------------------------- Iteration   17(   3)  ---------------------------------------


    POTLOK:  cpu time    0.03: real time    0.03
    SETDIJ:  cpu time    0.01: real time    0.01
    EDDIAG:  cpu time    0.34: real time    0.34
  RMM-DIIS:  cpu time    0.91: real time    0.92
    ORTHCH:  cpu time    0.12: real time    0.12
       DOS:  cpu time    0.00: real time    0.00
    CHARGE:  cpu time    0.04: real time    0.04
    MIXING:  cpu time    0.00: real time    0.00
    --------------------------------------------
      LOOP:  cpu time    1.46: real time    1.46

 eigenvalue-minimisations  :  5123
 total energy-change (2. order) : 0.1028797E-02  (-0.4112264E-03)
 number of electron     863.9999965 magnetization 
 augmentation part      122.8598824 magnetization 

 Broyden mixing:
  rms(total) = 0.11900E-01    rms(broyden)= 0.11888E-01
  rms(prec ) = 0.12604E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.6357
  1.0560  2.2154

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      3158.96111844
  Ewald energy   TEWEN  =    -49543.64189131
  -Hartree energ DENC   =    -17288.30740133
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      3631.59999782
  PAW double counting   =    101757.08681900  -101753.33157655
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -8039.64032774
  atomic energy  EATOM  =     67142.68628395
  ---------------------------------------------------
  free energy    TOTEN  =      -934.58697772 eV

  energy without entropy =     -934.58697772  energy(sigma->0) =     -934.58697772


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




----------------------------------------- Iteration   17(   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    0.76: 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  :  4376
 total energy-change (2. order) : 0.2491720E-03  (-0.2661923E-03)
 number of electron     863.9999965 magnetization 
 augmentation part      122.8591565 magnetization 

 Broyden mixing:
  rms(total) = 0.38129E-02    rms(broyden)= 0.38072E-02
  rms(prec ) = 0.40337E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.3190
  2.1579  0.9363  0.8628

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      3158.96111844
  Ewald energy   TEWEN  =    -49543.64189131
  -Hartree energ DENC   =    -17288.37168290
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      3631.60478404
  PAW double counting   =    101756.42961504  -101752.67229647
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -8039.58265933
  atomic energy  EATOM  =     67142.68628395
  ---------------------------------------------------
  free energy    TOTEN  =      -934.58672855 eV

  energy without entropy =     -934.58672855  energy(sigma->0) =     -934.58672855


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




----------------------------------------- Iteration   17(   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    1.20: real time    1.20
    ORTHCH:  cpu time    0.12: real time    0.12
       DOS:  cpu time    0.00: real time    0.00
    CHARGE:  cpu time    0.04: real time    0.04
    MIXING:  cpu time    0.00: real time    0.00
    --------------------------------------------
      LOOP:  cpu time    1.74: real time    1.75

 eigenvalue-minimisations  :  6931
 total energy-change (2. order) : 0.4972420E-04  (-0.1918938E-04)
 number of electron     863.9999965 magnetization 
 augmentation part      122.8591893 magnetization 

 Broyden mixing:
  rms(total) = 0.21679E-02    rms(broyden)= 0.21674E-02
  rms(prec ) = 0.22816E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.4306
  2.0897  0.8616  1.5605  1.2107

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      3158.96111844
  Ewald energy   TEWEN  =    -49543.64189131
  -Hartree energ DENC   =    -17288.33966297
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      3631.60267742
  PAW double counting   =    101756.40599907  -101752.64732051
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -8039.61388291
  atomic energy  EATOM  =     67142.68628395
  ---------------------------------------------------
  free energy    TOTEN  =      -934.58667882 eV

  energy without entropy =     -934.58667882  energy(sigma->0) =     -934.58667882


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




----------------------------------------- Iteration   17(   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    1.09: real time    1.10
    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    1.64: real time    1.64

 eigenvalue-minimisations  :  6205
 total energy-change (2. order) :-0.4241403E-05  (-0.1621725E-04)
 number of electron     863.9999965 magnetization 
 augmentation part      122.8592922 magnetization 

 Broyden mixing:
  rms(total) = 0.12151E-02    rms(broyden)= 0.12137E-02
  rms(prec ) = 0.12989E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.3820
  2.3604  1.0428  1.0428  1.2321  1.2321

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      3158.96111844
  Ewald energy   TEWEN  =    -49543.64189131
  -Hartree energ DENC   =    -17288.31005325
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      3631.60073348
  PAW double counting   =    101756.26968212  -101752.50830972
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -8039.64424678
  atomic energy  EATOM  =     67142.68628395
  ---------------------------------------------------
  free energy    TOTEN  =      -934.58668306 eV

  energy without entropy =     -934.58668306  energy(sigma->0) =     -934.58668306


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




----------------------------------------- Iteration   17(   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    1.12: real time    1.12
    ORTHCH:  cpu time    0.12: real time    0.12
       DOS:  cpu time    0.00: real time    0.00
    CHARGE:  cpu time    0.04: real time    0.04
    MIXING:  cpu time    0.00: real time    0.00
    --------------------------------------------
      LOOP:  cpu time    1.66: real time    1.67

 eigenvalue-minimisations  :  6253
 total energy-change (2. order) : 0.1088309E-05  (-0.5039448E-05)
 number of electron     863.9999965 magnetization 
 augmentation part      122.8592041 magnetization 

 Broyden mixing:
  rms(total) = 0.57994E-03    rms(broyden)= 0.57952E-03
  rms(prec ) = 0.61042E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.4338
  2.5350  2.0727  1.0287  1.0287  1.0265  0.9111

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      3158.96111844
  Ewald energy   TEWEN  =    -49543.64189131
  -Hartree energ DENC   =    -17288.32529122
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      3631.60175252
  PAW double counting   =    101756.31628180  -101752.55481751
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -8039.63011865
  atomic energy  EATOM  =     67142.68628395
  ---------------------------------------------------
  free energy    TOTEN  =      -934.58668198 eV

  energy without entropy =     -934.58668198  energy(sigma->0) =     -934.58668198


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




----------------------------------------- Iteration   17(   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    0.94: 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    1.49

 eigenvalue-minimisations  :  5120
 total energy-change (2. order) :-0.6367482E-06  (-0.1236686E-05)
 number of electron     863.9999965 magnetization 
 augmentation part      122.8591630 magnetization 

 Broyden mixing:
  rms(total) = 0.12030E-03    rms(broyden)= 0.12022E-03
  rms(prec ) = 0.12973E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.3822
  2.5859  1.9344  1.0149  1.0149  1.1059  1.1059  0.9136

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      3158.96111844
  Ewald energy   TEWEN  =    -49543.64189131
  -Hartree energ DENC   =    -17288.32317305
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      3631.60161748
  PAW double counting   =    101756.33273173  -101752.57000837
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -8039.63336148
  atomic energy  EATOM  =     67142.68628395
  ---------------------------------------------------
  free energy    TOTEN  =      -934.58668261 eV

  energy without entropy =     -934.58668261  energy(sigma->0) =     -934.58668261


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




----------------------------------------- Iteration   17(   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    0.57: real time    0.57
    ORTHCH:  cpu time    0.12: real time    0.12
       DOS:  cpu time    0.00: real time    0.00
    --------------------------------------------
      LOOP:  cpu time    1.06: real time    1.07

 eigenvalue-minimisations  :  2830
 total energy-change (2. order) :-0.1452863E-06  (-0.2439102E-06)
 number of electron     863.9999965 magnetization 
 augmentation part      122.8591630 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      3158.96111844
  Ewald energy   TEWEN  =    -49543.64189131
  -Hartree energ DENC   =    -17288.32257921
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      3631.60158769
  PAW double counting   =    101756.33186992  -101752.56895355
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -8039.63411868
  atomic energy  EATOM  =     67142.68628395
  ---------------------------------------------------
  free energy    TOTEN  =      -934.58668276 eV

  energy without entropy =     -934.58668276  energy(sigma->0) =     -934.58668276


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




 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 -71.5208       2 -71.4681       3 -71.5145       4 -71.5150       5 -71.4677
       6 -71.5209       7 -71.5106       8 -71.4695       9 -71.4704      10 -71.4708
      11 -71.4690      12 -71.5107      13 -71.4833      14 -71.4526      15 -71.4903
      16 -71.4905      17 -71.4523      18 -71.4838      19 -71.4724      20 -71.4852
      21 -71.4742      22 -71.4741      23 -71.4854      24 -71.4716      25 -71.4873
      26 -71.4889      27 -71.5372      28 -71.5374      29 -71.4887      30 -71.4870
      31 -71.5074      32 -71.4901      33 -71.5104      34 -71.5105      35 -71.4902
      36 -71.5068      37 -71.7378      38 -71.7297      39 -71.6926      40 -71.6926
      41 -71.7296      42 -71.7371      43 -71.7231      44 -71.7305      45 -71.6956
      46 -71.6954      47 -71.7305      48 -71.7225      49 -71.7157      50 -71.7297
      51 -71.7202      52 -71.7198      53 -71.7295      54 -71.7151      55 -71.7164
      56 -71.6974      57 -71.6946      58 -71.6952      59 -71.6976      60 -71.7165
      61 -71.7447      62 -71.6944      63 -71.6798      64 -71.6806      65 -71.6944
      66 -71.7444      67 -71.7411      68 -71.6921      69 -71.7002      70 -71.7008
      71 -71.6918      72 -71.7414      73 -71.3516      74 -71.0882      75 -71.1509
      76 -71.1514      77 -71.0883      78 -71.3522      79 -44.6569      80 -44.5844
      81 -44.6141      82 -44.6145      83 -44.5841      84 -44.6572      85 -44.7065
      86 -44.6039      87 -44.6170      88 -44.6174      89 -44.6037      90 -44.7067
      91 -44.6107      92 -44.5903      93 -44.6184      94 -44.6188      95 -44.5901
      96 -44.6107      97 -44.7925      98 -44.9514      99 -44.8835     100 -44.9520
     101 -44.7917     102 -44.8834     103 -44.8391     104 -44.8651     105 -44.8995
     106 -44.9003     107 -44.8654     108 -44.8391     109 -86.5534     110 -86.5427
     111 -86.5443     112 -86.5446     113 -86.5426     114 -86.5532     115 -86.5829
     116 -86.5416     117 -86.5288     118 -86.5291     119 -86.5416     120 -86.5826
     121 -86.5584     122 -86.5382     123 -86.5422     124 -86.5425     125 -86.5381
     126 -86.5583     127 -35.8155     128 -35.7683     129 -36.2963     130 -36.2950
     131 -35.7679     132 -35.8154
 
 
 
 E-fermi :   2.0587     XC(G=0): -10.0060     alpha+bet :-11.5698


 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -36.0588      2.00000
      2     -36.0582      2.00000
      3     -36.0159      2.00000
      4     -36.0152      2.00000
      5     -35.9972      2.00000
      6     -35.9970      2.00000
      7     -35.9866      2.00000
      8     -35.9863      2.00000
      9     -35.9570      2.00000
     10     -35.9569      2.00000
     11     -35.9147      2.00000
     12     -35.9140      2.00000
     13     -35.8265      2.00000
     14     -35.8263      2.00000
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    232      -2.8862      2.00000
    233      -2.8667      2.00000
    234      -2.8663      2.00000
    235      -2.8489      2.00000
    236      -2.8451      2.00000
    237      -2.8412      2.00000
    238      -2.8281      2.00000
    239      -2.8227      2.00000
    240      -2.8030      2.00000
    241      -2.7876      2.00000
    242      -2.7857      2.00000
    243      -2.7539      2.00000
    244      -2.6728      2.00000
    245      -2.6614      2.00000
    246      -2.6450      2.00000
    247      -2.6298      2.00000
    248      -2.6200      2.00000
    249      -2.6172      2.00000
    250      -2.6130      2.00000
    251      -2.5863      2.00000
    252      -2.5737      2.00000
    253      -2.5541      2.00000
    254      -2.5458      2.00000
    255      -2.4907      2.00000
    256      -2.4706      2.00000
    257      -2.4610      2.00000
    258      -2.4507      2.00000
    259      -2.4428      2.00000
    260      -2.4424      2.00000
    261      -2.4219      2.00000
    262      -2.4209      2.00000
    263      -2.4134      2.00000
    264      -2.3693      2.00000
    265      -2.3665      2.00000
    266      -2.3468      2.00000
    267      -2.3405      2.00000
    268      -2.3358      2.00000
    269      -2.3307      2.00000
    270      -2.3170      2.00000
    271      -2.2876      2.00000
    272      -2.2864      2.00000
    273      -2.2090      2.00000
    274      -2.1377      2.00000
    275      -1.8787      2.00000
    276      -1.7182      2.00000
    277      -1.0597      2.00000
    278      -0.9978      2.00000
    279      -0.9909      2.00000
    280      -0.9828      2.00000
    281      -0.9808      2.00000
    282      -0.9638      2.00000
    283      -0.9531      2.00000
    284      -0.8453      2.00000
    285      -0.8303      2.00000
    286      -0.8149      2.00000
    287      -0.7964      2.00000
    288      -0.7949      2.00000
    289      -0.7776      2.00000
    290      -0.7758      2.00000
    291      -0.7559      2.00000
    292      -0.6806      2.00000
    293      -0.6778      2.00000
    294      -0.6143      2.00000
    295      -0.6141      2.00000
    296      -0.5922      2.00000
    297      -0.5784      2.00000
    298      -0.5710      2.00000
    299      -0.5591      2.00000
    300      -0.5510      2.00000
    301      -0.5505      2.00000
    302      -0.5398      2.00000
    303      -0.5330      2.00000
    304      -0.4874      2.00000
    305      -0.4854      2.00000
    306      -0.4834      2.00000
    307      -0.4718      2.00000
    308      -0.4694      2.00000
    309      -0.4558      2.00000
    310      -0.4554      2.00000
    311      -0.4322      2.00000
    312      -0.4213      2.00000
    313      -0.4168      2.00000
    314      -0.3971      2.00000
    315      -0.3949      2.00000
    316      -0.3480      2.00000
    317      -0.3478      2.00000
    318      -0.3328      2.00000
    319      -0.3211      2.00000
    320      -0.3173      2.00000
    321      -0.3129      2.00000
    322      -0.2924      2.00000
    323      -0.2796      2.00000
    324      -0.2520      2.00000
    325      -0.2481      2.00000
    326      -0.2428      2.00000
    327      -0.2099      2.00000
    328      -0.1962      2.00000
    329      -0.1929      2.00000
    330      -0.1534      2.00000
    331      -0.1008      2.00000
    332      -0.0951      2.00000
    333      -0.0521      2.00000
    334      -0.0452      2.00000
    335      -0.0396      2.00000
    336      -0.0322      2.00000
    337       0.0227      2.00000
    338       0.0479      2.00000
    339       0.0639      2.00000
    340       0.0972      2.00000
    341       0.1116      2.00000
    342       0.1125      2.00000
    343       0.1427      2.00000
    344       0.1506      2.00000
    345       0.1673      2.00000
    346       0.1690      2.00000
    347       0.1758      2.00000
    348       0.1866      2.00000
    349       0.2095      2.00000
    350       0.2140      2.00000
    351       0.2301      2.00000
    352       0.2309      2.00000
    353       0.2752      2.00000
    354       0.3086      2.00000
    355       0.3158      2.00000
    356       0.3332      2.00000
    357       0.3406      2.00000
    358       0.4157      2.00000
    359       0.4377      2.00000
    360       0.4557      2.00000
    361       0.4758      2.00000
    362       0.5019      2.00000
    363       0.5067      2.00000
    364       0.5069      2.00000
    365       0.5191      2.00000
    366       0.5650      2.00000
    367       0.8277      2.00000
    368       0.8679      2.00000
    369       0.9217      2.00000
    370       0.9284      2.00000
    371       0.9358      2.00000
    372       0.9530      2.00000
    373       0.9816      2.00000
    374       1.0151      2.00000
    375       1.0601      2.00000
    376       1.0670      2.00000
    377       1.0895      2.00000
    378       1.0942      2.00000
    379       1.1379      2.00000
    380       1.1444      2.00000
    381       1.1505      2.00000
    382       1.1576      2.00000
    383       1.1788      2.00000
    384       1.1974      2.00000
    385       1.2036      2.00000
    386       1.2176      2.00000
    387       1.2200      2.00000
    388       1.2296      2.00000
    389       1.2405      2.00000
    390       1.2439      2.00000
    391       1.2598      2.00000
    392       1.2664      2.00000
    393       1.2869      2.00000
    394       1.2958      2.00000
    395       1.3128      2.00000
    396       1.3191      2.00000
    397       1.3377      2.00000
    398       1.3394      2.00000
    399       1.3455      2.00000
    400       1.3700      2.00000
    401       1.3702      2.00000
    402       1.3902      2.00000
    403       1.4041      2.00000
    404       1.4199      2.00000
    405       1.4438      2.00000
    406       1.4461      2.00000
    407       1.4669      2.00000
    408       1.4748      2.00000
    409       1.4857      2.00000
    410       1.4876      2.00000
    411       1.5096      2.00000
    412       1.5186      2.00000
    413       1.5492      2.00000
    414       1.5516      2.00000
    415       1.5579      2.00000
    416       1.5696      2.00000
    417       1.5697      2.00000
    418       1.5846      2.00000
    419       1.5948      2.00000
    420       1.6068      2.00000
    421       1.6151      2.00000
    422       1.6326      2.00000
    423       1.6401      2.00000
    424       1.6660      2.00000
    425       1.6690      2.00000
    426       1.7409      2.00000
    427       1.7771      2.00000
    428       1.7780      2.00000
    429       1.7966      2.00000
    430       1.8038      2.00000
    431       1.8048      2.00000
    432       1.8182      2.00000
    433       7.5901      0.00000
    434       8.1079      0.00000
    435       8.1196      0.00000
    436       8.1746      0.00000
    437       8.1874      0.00000
    438       8.4074      0.00000
    439       8.4464      0.00000
    440       8.4587      0.00000
    441       8.4711      0.00000
    442       8.4791      0.00000
    443       8.5142      0.00000
    444       8.5530      0.00000
    445       8.5543      0.00000
    446       8.6062      0.00000
    447       8.6311      0.00000
    448       8.6474      0.00000
    449       8.6747      0.00000
    450       8.7537      0.00000
    451       8.7709      0.00000
    452       8.7815      0.00000
    453       8.8260      0.00000
    454       8.8399      0.00000
    455       8.8762      0.00000
    456       8.8814      0.00000
    457       8.8948      0.00000
    458       8.9060      0.00000
    459       8.9155      0.00000
    460       8.9316      0.00000
    461       8.9409      0.00000
    462       8.9680      0.00000
    463       8.9816      0.00000
    464       9.0018      0.00000
    465       9.0260      0.00000
    466       9.0777      0.00000
    467       9.0872      0.00000
    468       9.0949      0.00000
    469       9.1303      0.00000
    470       9.1413      0.00000
    471       9.1458      0.00000
    472       9.1679      0.00000
    473       9.1709      0.00000
    474       9.1821      0.00000
    475       9.2260      0.00000
    476       9.2276      0.00000
    477       9.2395      0.00000
    478       9.2465      0.00000
    479       9.2500      0.00000
    480       9.2763      0.00000
    481       9.3030      0.00000
    482       9.3205      0.00000
    483       9.3265      0.00000
    484       9.3446      0.00000
    485       9.3597      0.00000
    486       9.3618      0.00000
    487       9.3739      0.00000
    488       9.3792      0.00000
    489       9.3843      0.00000
    490       9.4074      0.00000
    491       9.4086      0.00000
    492       9.4103      0.00000
    493       9.4228      0.00000
    494       9.4381      0.00000
    495       9.4468      0.00000
    496       9.4552      0.00000
    497       9.4608      0.00000
    498       9.4666      0.00000
    499       9.4703      0.00000
    500       9.4855      0.00000
    501       9.4886      0.00000
    502       9.5023      0.00000
    503       9.5127      0.00000
    504       9.5452      0.00000
    505       9.5710      0.00000
    506       9.5778      0.00000
    507       9.5942      0.00000
    508       9.6063      0.00000
    509       9.6458      0.00000
    510       9.6483      0.00000
    511       9.6733      0.00000
    512       9.6788      0.00000
    513       9.7015      0.00000
    514       9.7077      0.00000
    515       9.7498      0.00000
    516       9.7584      0.00000
    517       9.7596      0.00000
    518       9.7880      0.00000
    519       9.8079      0.00000
    520       9.8425      0.00000
    521       9.8469      0.00000
    522       9.8743      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
 12.378 -15.077   0.025  -0.066  -0.041  -0.032   0.083   0.051
-15.077  18.385  -0.032   0.084   0.052   0.041  -0.106  -0.065
  0.025  -0.032  -8.573   0.029   0.019  10.316  -0.038  -0.026
 -0.066   0.084   0.029  -8.649  -0.051  -0.038  10.418   0.068
 -0.041   0.052   0.019  -0.051  -8.597  -0.026   0.068  10.348
 -0.032   0.041  10.316  -0.038  -0.026 -12.266   0.052   0.035
  0.083  -0.106  -0.038  10.418   0.068   0.052 -12.402  -0.092
  0.051  -0.065  -0.026   0.068  10.348   0.035  -0.092 -12.309
 total augmentation occupancy for first ion, spin component:           1
  2.914   0.519  -0.095   0.250   0.156  -0.041   0.110   0.068
  0.519   0.137  -0.090   0.234   0.145  -0.022   0.061   0.037
 -0.095  -0.090   2.210  -0.043  -0.040   0.265  -0.041  -0.029
  0.250   0.234  -0.043   2.380   0.106  -0.040   0.380   0.076
  0.156   0.145  -0.040   0.106   2.250  -0.029   0.077   0.299
 -0.041  -0.022   0.265  -0.040  -0.029   0.036  -0.012  -0.008
  0.110   0.061  -0.041   0.380   0.077  -0.012   0.071   0.023
  0.068   0.037  -0.029   0.076   0.299  -0.008   0.023   0.046


------------------------ 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    0.44: real time    0.44
    STRESS:  cpu time    1.33: real time    1.33
    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  3158.96112  3158.96112  3158.96112
  Ewald  -16857.66898-16838.38302-15848.05781     3.33179    -4.62124   -90.09675
  Hartree  5607.75362  5621.10588  6059.46521    -0.25320    -6.51936   -25.69709
  E(xc)   -4053.23331 -4053.25783 -4048.52069     0.01640    -0.02311    -0.26149
  Local   -2013.45763 -2050.04977 -3391.46306    -1.94133     9.70588    98.92282
  n-local -2180.13552 -2181.19486 -2195.64940     0.18757     0.45966    -0.82309
  augment  1163.99156  1164.43294  1163.98241    -0.10636     0.11522     1.11408
  Kinetic 15127.38848 15134.24254 15055.65295    -1.02206     0.71816    18.55401
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total     -46.40066   -44.14301   -45.62927     0.21280    -0.16481     1.71250
  in kB     -45.37396   -43.16626   -44.61963     0.20809    -0.16116     1.67461
  external pressure =      -44.39 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
 -----------------------------------------------------------------------------------------------
   0.856E+02 -.721E+00 0.101E+03   -.102E+03 0.111E+02 -.128E+03   0.166E+02 -.104E+02 0.269E+02   0.662E-03 0.689E-04 0.174E-03
   0.836E+02 -.120E+01 0.923E+02   -.988E+02 0.124E+02 -.120E+03   0.152E+02 -.112E+02 0.278E+02   0.155E-03 -.120E-03 0.387E-03
   0.932E+02 0.690E+01 0.113E+03   -.110E+03 0.275E+01 -.140E+03   0.171E+02 -.968E+01 0.271E+02   0.555E-03 -.158E-03 -.458E-03
   -.932E+02 -.690E+01 -.113E+03   0.110E+03 -.275E+01 0.140E+03   -.171E+02 0.967E+01 -.271E+02   -.549E-03 0.149E-03 0.388E-03
   -.836E+02 0.119E+01 -.923E+02   0.988E+02 -.124E+02 0.120E+03   -.152E+02 0.112E+02 -.278E+02   -.164E-03 0.111E-03 -.442E-03
   -.856E+02 0.700E+00 -.101E+03   0.102E+03 -.111E+02 0.128E+03   -.166E+02 0.104E+02 -.269E+02   -.650E-03 -.666E-04 -.415E-04
   -.451E+02 0.750E+02 0.100E+03   0.454E+02 -.950E+02 -.127E+03   -.341E+00 0.201E+02 0.271E+02   0.523E-04 0.938E-04 -.271E-03
   -.400E+02 0.754E+02 0.915E+02   0.383E+02 -.947E+02 -.119E+03   0.171E+01 0.193E+02 0.274E+02   -.174E-03 -.799E-04 0.332E-03
   -.516E+02 0.795E+02 0.110E+03   0.533E+02 -.100E+03 -.137E+03   -.164E+01 0.205E+02 0.266E+02   0.236E-04 -.581E-03 -.590E-03
   0.516E+02 -.795E+02 -.110E+03   -.532E+02 0.100E+03 0.137E+03   0.164E+01 -.205E+02 -.266E+02   -.676E-05 0.574E-03 0.515E-03
   0.400E+02 -.754E+02 -.915E+02   -.383E+02 0.947E+02 0.119E+03   -.171E+01 -.193E+02 -.274E+02   0.176E-03 0.810E-04 -.399E-03
   0.451E+02 -.749E+02 -.100E+03   -.454E+02 0.950E+02 0.127E+03   0.349E+00 -.201E+02 -.271E+02   -.626E-04 -.914E-04 0.403E-03
   -.424E+02 -.771E+02 0.997E+02   0.594E+02 0.864E+02 -.127E+03   -.170E+02 -.933E+01 0.277E+02   0.132E-03 -.424E-03 0.212E-03
   -.431E+02 -.714E+02 0.931E+02   0.602E+02 0.793E+02 -.121E+03   -.171E+02 -.794E+01 0.279E+02   0.375E-04 -.794E-04 0.361E-03
   -.417E+02 -.823E+02 0.112E+03   0.582E+02 0.928E+02 -.139E+03   -.165E+02 -.105E+02 0.271E+02   0.103E-03 -.489E-04 -.375E-03
   0.417E+02 0.823E+02 -.112E+03   -.582E+02 -.928E+02 0.139E+03   0.165E+02 0.105E+02 -.271E+02   -.118E-03 0.460E-04 0.318E-03
   0.431E+02 0.714E+02 -.931E+02   -.602E+02 -.793E+02 0.121E+03   0.171E+02 0.794E+01 -.279E+02   -.320E-04 0.843E-04 -.427E-03
   0.424E+02 0.771E+02 -.997E+02   -.594E+02 -.864E+02 0.127E+03   0.170E+02 0.933E+01 -.277E+02   -.135E-03 0.426E-03 -.788E-04
   -.884E+02 -.204E+01 0.970E+02   0.105E+03 -.813E+01 -.124E+03   -.166E+02 0.102E+02 0.273E+02   -.112E-03 -.193E-03 0.471E-03
   -.105E+03 -.729E+01 0.106E+03   0.123E+03 -.124E+01 -.132E+03   -.186E+02 0.853E+01 0.264E+02   -.108E-03 0.142E-04 -.547E-04
   -.900E+02 -.321E+01 0.106E+03   0.108E+03 -.596E+01 -.133E+03   -.178E+02 0.910E+01 0.269E+02   0.443E-04 0.237E-03 0.324E-04
   0.900E+02 0.318E+01 -.106E+03   -.108E+03 0.598E+01 0.133E+03   0.178E+02 -.910E+01 -.269E+02   -.708E-04 -.236E-03 0.320E-04
   0.105E+03 0.728E+01 -.106E+03   -.124E+03 0.125E+01 0.132E+03   0.186E+02 -.853E+01 -.264E+02   0.111E-03 -.138E-04 -.293E-04
   0.884E+02 0.206E+01 -.970E+02   -.105E+03 0.811E+01 0.124E+03   0.166E+02 -.102E+02 -.273E+02   0.134E-03 0.181E-03 -.453E-03
   0.433E+02 -.725E+02 0.912E+02   -.417E+02 0.915E+02 -.118E+03   -.162E+01 -.190E+02 0.272E+02   -.596E-04 -.323E-03 0.362E-03
   0.590E+02 -.847E+02 0.106E+03   -.600E+02 0.105E+03 -.133E+03   0.103E+01 -.199E+02 0.268E+02   0.988E-04 0.122E-03 -.143E-03
   0.485E+02 -.753E+02 0.109E+03   -.478E+02 0.943E+02 -.136E+03   -.683E+00 -.190E+02 0.273E+02   0.542E-03 -.302E-03 -.945E-03
   -.485E+02 0.753E+02 -.109E+03   0.479E+02 -.943E+02 0.136E+03   0.684E+00 0.190E+02 -.273E+02   -.536E-03 0.301E-03 0.999E-03
   -.590E+02 0.847E+02 -.106E+03   0.600E+02 -.105E+03 0.133E+03   -.103E+01 0.199E+02 -.268E+02   -.104E-03 -.115E-03 0.643E-04
   -.433E+02 0.725E+02 -.912E+02   0.417E+02 -.915E+02 0.118E+03   0.163E+01 0.190E+02 -.272E+02   0.675E-04 0.321E-03 -.329E-03
   0.466E+02 0.756E+02 0.896E+02   -.644E+02 -.845E+02 -.116E+03   0.178E+02 0.889E+01 0.267E+02   -.331E-04 0.347E-03 0.465E-03
   0.463E+02 0.953E+02 0.105E+03   -.633E+02 -.107E+03 -.131E+03   0.170E+02 0.114E+02 0.265E+02   0.139E-04 0.307E-04 -.867E-04
   0.430E+02 0.819E+02 0.107E+03   -.598E+02 -.928E+02 -.134E+03   0.168E+02 0.109E+02 0.269E+02   -.211E-03 0.258E-03 -.191E-03
   -.429E+02 -.819E+02 -.107E+03   0.598E+02 0.928E+02 0.134E+03   -.168E+02 -.109E+02 -.269E+02   0.218E-03 -.236E-03 0.243E-03
   -.463E+02 -.953E+02 -.105E+03   0.633E+02 0.107E+03 0.131E+03   -.170E+02 -.114E+02 -.265E+02   -.142E-04 -.422E-04 0.109E-04
   -.466E+02 -.756E+02 -.896E+02   0.644E+02 0.845E+02 0.116E+03   -.178E+02 -.889E+01 -.267E+02   0.176E-04 -.351E-03 -.449E-03
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 -----------------------------------------------------------------------------------------------
   0.275E-02 -.108E-01 0.124E-01   0.243E-12 0.387E-12 -.213E-12   -.214E-02 0.114E-01 -.115E-01   0.184E-04 0.606E-05 0.114E-04
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      2.87351      0.71630      0.46131         0.002478      0.004281     -0.009015
      2.95585      0.75228      7.34947         0.005836     -0.001864      0.011275
      2.87201      0.70192     14.29723        -0.014376     -0.021955     -0.002119
      1.90518      7.57037      6.43756         0.014054      0.020959     -0.000944
      1.82224      7.52033     13.38503        -0.006961      0.002033     -0.011563
      1.90398      7.55626     20.27308        -0.001376     -0.004767      0.010348
      7.53646      2.10814      0.48036         0.002500      0.013291     -0.011280
      7.44264      2.16328      7.36984        -0.002248     -0.000567     -0.000963
      7.59323      2.09243     14.32783        -0.007162     -0.009220     -0.008927
     -2.81559      6.18001      6.40680         0.008589      0.009130      0.007925
     -2.66490      6.10923     13.36475         0.001789     -0.000350     -0.001054
     -2.75955      6.16444     20.25411        -0.001949     -0.012904      0.011782
      3.93163      5.39999      0.46180         0.026622     -0.015299     -0.019037
      3.93222      5.34775      7.36359         0.002632     -0.004317      0.004480
      3.93207      5.46928     14.30764         0.020848     -0.015475      0.001079
      0.84561      2.80297      6.42692        -0.021421      0.015521     -0.001690
      0.84547      2.92469     13.37100        -0.001762      0.004220     -0.005112
      0.84566      2.87243     20.27266        -0.028065      0.014934      0.022167
      1.87231      7.56171      3.93050         0.017884     -0.015995     -0.022031
      2.00066      7.63100     10.89161         0.000381     -0.000419      0.004424
      1.94048      7.60164     17.77422        -0.044147     -0.065664     -0.062880
      2.83634      0.67039      2.96016         0.044082      0.065570      0.062249
      2.77694      0.64134      9.84293        -0.000538      0.000343     -0.005565
      2.90548      0.71085     16.80410        -0.017554      0.014635      0.023287
     -2.67401      6.09570      3.91040        -0.005697     -0.026780      0.035710
     -2.77528      6.15755     10.86706         0.002863      0.001249     -0.003174
     -2.70930      6.13074     17.74940        -0.055140      0.009161      0.018970
      7.48646      2.14174      2.98510         0.055466     -0.008345     -0.018756
      7.55335      2.11486      9.86747        -0.003195     -0.001121      0.002660
      7.45139      2.17668     16.82412         0.006817      0.027030     -0.034646
      0.80635      2.87613      3.92854        -0.004185      0.011806      0.008601
      0.82006      2.75966     10.87329        -0.004122      0.001370      0.002827
      0.82143      2.78516     17.76679        -0.014907      0.023081      0.027401
      3.95598      5.48729      2.96781         0.014389     -0.023198     -0.028702
      3.95768      5.51299      9.86131         0.004017     -0.002084     -0.003776
      3.97101      5.39601     16.80599         0.004354     -0.011104     -0.007636
     -0.84238      4.01986      1.73005        -0.057333      0.011185     -0.008716
     -0.83806      4.02042      8.61822        -0.002123     -0.000814     -0.000662
     -0.85054      4.03986     15.55982         0.002645      0.013848      0.033529
      5.62813      4.23269      5.17489        -0.004249     -0.015785     -0.033700
      5.61593      4.25202     12.11628         0.002888      0.001576      0.000229
      5.61982      4.25238     19.00444         0.057887     -0.010070      0.008950
      1.70806      5.50707      1.74111        -0.028441      0.003440     -0.011093
      1.71034      5.53056      8.64564        -0.010808      0.007234     -0.002232
      1.71301      5.52148     15.58229        -0.035130      0.009756     -0.003899
      3.06451      2.75088      5.15212         0.034140     -0.009504      0.003716
      3.06746      2.74190     12.08895         0.008734     -0.006981      0.002079
      3.06933      2.76537     18.99350         0.025359     -0.001822      0.011368
     -0.86256      6.98913      1.70408        -0.004202     -0.012340     -0.004657
     -0.87796      6.98318      8.60745         0.003809     -0.005348     -0.001993
     -0.84705      6.99686     15.54225        -0.001048     -0.019453     -0.011132
      5.62458      1.27547      5.19235         0.001573      0.020378      0.011081
      5.65573      1.28931     12.12709        -0.004089      0.003778      0.001484
      5.63988      1.28325     19.03035         0.004376      0.011213      0.004189
      5.01432      1.02930      1.74088         0.044135     -0.003425     -0.034979
      5.02226      1.01476      8.73472         0.010187      0.008826     -0.001656
      5.03953      1.03643     15.53203        -0.008618     -0.019853     -0.015587
     -0.26206      7.23610      5.20215         0.008442      0.017662      0.015758
     -0.24451      7.25761     12.00014        -0.009215     -0.007786      0.001642
     -0.23713      7.24310     18.99409        -0.045718      0.002697      0.034325
      6.14764      3.82276      1.69227         0.046521     -0.019575      0.011201
      6.15193      3.85431      8.69196         0.001603     -0.004093     -0.001419
      6.14855      3.82645     15.47115         0.004465     -0.012369      0.026307
     -1.37102      4.44589      5.26332        -0.003472      0.013584     -0.025855
     -1.37404      4.41816     12.04283        -0.001351      0.003684      0.000972
     -1.37030      4.44996     19.04232        -0.046412      0.019697     -0.010816
      3.16988      3.40527      1.78200         0.050631      0.027447     -0.015449
      3.14513      3.40308      8.72967         0.005385      0.005256      0.000808
      3.15597      3.40170     15.53102         0.019970      0.026551      0.000603
      1.62150      4.87057      5.20341        -0.020796     -0.025947     -0.001080
      1.63266      4.86941     12.00506        -0.004948     -0.005028     -0.000991
      1.60745      4.86721     18.95264        -0.050872     -0.028197      0.015557
      0.04393     -0.00871      1.61290        -0.026875      0.050692     -0.028541
      9.54432      0.00342      8.26712         0.000705      0.000384      0.007039
     -4.75744      8.26116     15.79571        -0.026983      0.010767     -0.029570
      9.53490      0.01114      4.93911         0.026854     -0.010600      0.027344
     -4.76653      8.26906     12.46725        -0.000645     -0.000366     -0.007977
     -0.04302      0.00887     19.12140         0.026697     -0.050864      0.028652
      1.20457      2.13123      1.76551        -0.014937     -0.005968     -0.002066
      1.18300      2.04403      8.64482        -0.006244      0.003194      0.002446
      1.20276      2.06713     15.53752        -0.027654      0.014310      0.007166
      3.57467      6.20517      5.19707         0.028129     -0.014353     -0.006862
      3.59478      6.22845     12.08976         0.005940     -0.003134     -0.002153
      3.57273      6.14099     18.96895         0.015327      0.005623      0.001590
      7.17168      0.00176      1.74115        -0.007830     -0.026157      0.017851
      7.18534      0.00691      8.65475         0.005001      0.001835     -0.003427
      2.39276      8.26155     15.55501        -0.002738      0.023126     -0.024293
      2.38474      0.01092      5.17962         0.002729     -0.022643      0.024000
     -2.40753      8.26556     12.07977        -0.005157     -0.001988      0.004157
      2.38148     -0.00174     18.99351         0.008019      0.026734     -0.018664
     -3.55751      6.16570      1.75750        -0.015215     -0.032896     -0.001013
      5.95162      6.23299      8.64220         0.000141     -0.002827      0.000059
     -3.56759      6.18732     15.53160        -0.005832     -0.000185      0.020316
      8.34509      2.08508      5.20289         0.005540     -0.000306     -0.020332
     -1.17386      2.03947     12.09240        -0.000271      0.002918      0.000145
     -1.21740      2.10701     18.97704         0.014817      0.033577      0.000510
      0.02997      5.52308      6.92722        -0.012014     -0.008321      0.001162
      0.02346      5.52068     13.81159        -0.004715     -0.016854      0.002907
      0.03471      5.51997      0.00781        -0.016845     -0.027384      0.016532
      4.75421      2.75170      6.92308         0.004601      0.016574     -0.003367
      4.74774      2.74949     13.80727         0.012105      0.008299     -0.000588
      4.74267      2.75235     20.72680         0.016780      0.027424     -0.017131
      4.81119      2.74086      3.47284        -0.017090      0.015368      0.013363
      4.79994      2.76577     10.40342         0.003326      0.001699      0.003532
      4.79445      2.74571     17.27472         0.014040      0.028466      0.006257
     -0.01723      5.52659      3.45977        -0.013797     -0.028438     -0.006359
     -0.02212      5.50673     10.33120        -0.003344     -0.001875     -0.003547
     -0.03359      5.53183     17.26175         0.016921     -0.015750     -0.012957
      3.66266      0.24640      1.71790        -0.058189     -0.041425     -0.013058
      3.66704      0.24446      8.63397         0.000788     -0.005447     -0.000578
      3.68679      0.25352     15.54325         0.005896      0.024966      0.027346
      1.09076      8.01882      5.19125        -0.006438     -0.021438     -0.025376
      1.11072      8.02798     12.10062        -0.000171      0.006150      0.002077
      1.11451      8.02592     19.01662         0.059535      0.044384      0.013532
      7.50442      3.04493      1.71679        -0.007154      0.010103      0.054634
      7.49633      3.06063      8.63552         0.000225     -0.006429      0.001165
      7.50605      3.05458     15.54208        -0.032603      0.002974     -0.006338
     -2.72844      5.21789      5.19251         0.030630     -0.002351      0.006609
     -2.71843      5.21183     12.09903        -0.001175      0.006919      0.001794
     -2.72719      5.22763     19.01774         0.006636     -0.012843     -0.055595
      3.16124      4.96888      1.73738        -0.028048      0.032918      0.038935
      3.15410      4.96365      8.65055        -0.004997      0.005911     -0.001096
      3.15730      4.96452     15.55560        -0.010243     -0.023573     -0.024076
      1.62015      3.30775      5.17885         0.012273      0.022426      0.024589
      1.62366      3.30885     12.08407         0.005868     -0.006048      0.002726
      1.61608      3.30358     18.99722         0.032851     -0.033784     -0.041079
     -0.00613      0.01666      3.95996         0.017406     -0.000969     -0.021603
     -4.76220      8.26582     13.44516        -0.004352      0.001752      0.008195
      9.16586     -0.02631     20.03678        -0.028733     -0.015086     -0.067631
      0.38576      0.02635      0.69699         0.028943      0.014886      0.067774
      9.54003      0.00662      7.28918         0.004235     -0.001737     -0.007161
     -4.76869      8.25557     16.77481        -0.017394      0.001056      0.023839
 -----------------------------------------------------------------------------------
    total drift:                                0.000626      0.000620      0.000885


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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -934.58668276 eV

  energy  without entropy=     -934.58668276  energy(sigma->0) =     -934.58668276
 
 d Force = 0.4491188E-02[ 0.214E-02, 0.684E-02]  d Energy = 0.4518050E-02-0.269E-04
 d Force = 0.1310109E+00[ 0.105E+00, 0.157E+00]  d Ewald  = 0.1310252E+00-0.143E-04


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


    POTLOK:  cpu time    0.04: real time    0.05


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


 stress matrix after NEB project (eV)
    -46.40066      0.21280      1.71250
      0.21280    -44.14301     -0.16481
      1.71250     -0.16481    -45.62927
  FORCES: max atom, RMS     0.101068    0.034802
  FORCE total and by dimension    0.399842    0.067774
  Stress total and by dimension   78.674439   46.400662


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


    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   :      61333.09 KBytes
  max/ min on nodes  :       5749.33       4785.35

    ORTHCH:  cpu time    0.25: real time    0.25
     LOOP+:  cpu time   15.72: real time   15.80


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


    POTLOK:  cpu time    0.03: real time    0.03
    SETDIJ:  cpu time    0.01: real time    0.01
     EDDAV:  cpu time    1.76: real time    1.77
       DOS:  cpu time    0.00: real time    0.00
    CHARGE:  cpu time    0.04: real time    0.04
    MIXING:  cpu time    0.00: real time    0.00
    --------------------------------------------
      LOOP:  cpu time    1.85: real time    1.85

 eigenvalue-minimisations  :  4212
 total energy-change (2. order) : 0.1603364E-02  (-0.1050455E+00)
 number of electron     863.9999959 magnetization 
 augmentation part      122.8589406 magnetization 

 Broyden mixing:
  rms(total) = 0.21266E-01    rms(broyden)= 0.21149E-01
  rms(prec ) = 0.21650E-01
  weight for this iteration     100.00

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      3158.96111844
  Ewald energy   TEWEN  =    -49543.68418162
  -Hartree energ DENC   =    -17288.33652993
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      3631.60035665
  PAW double counting   =    101756.33597330  -101752.57280042
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -8039.57529961
  atomic energy  EATOM  =     67142.68628395
  ---------------------------------------------------
  free energy    TOTEN  =      -934.58507925 eV

  energy without entropy =     -934.58507925  energy(sigma->0) =     -934.58507925


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




----------------------------------------- Iteration   18(   2)  ---------------------------------------


    POTLOK:  cpu time    0.03: real time    0.03
    SETDIJ:  cpu time    0.01: real time    0.01
    EDDIAG:  cpu time    0.34: real time    0.34
  RMM-DIIS:  cpu time    0.72: real time    0.73
    ORTHCH:  cpu time    0.12: real time    0.12
       DOS:  cpu time    0.00: real time    0.00
    CHARGE:  cpu time    0.04: real time    0.04
    MIXING:  cpu time    0.00: real time    0.00
    --------------------------------------------
      LOOP:  cpu time    1.27: real time    1.28

 eigenvalue-minimisations  :  4176
 total energy-change (2. order) :-0.2360682E-02  (-0.2687320E-02)
 number of electron     863.9999959 magnetization 
 augmentation part      122.8589612 magnetization 

 Broyden mixing:
  rms(total) = 0.84456E-02    rms(broyden)= 0.84059E-02
  rms(prec ) = 0.89176E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.9426
  0.9426

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      3158.96111844
  Ewald energy   TEWEN  =    -49543.68418162
  -Hartree energ DENC   =    -17288.26154535
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      3631.59608025
  PAW double counting   =    101758.21475320  -101754.45205333
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -8039.64789546
  atomic energy  EATOM  =     67142.68628395
  ---------------------------------------------------
  free energy    TOTEN  =      -934.58743993 eV

  energy without entropy =     -934.58743993  energy(sigma->0) =     -934.58743993


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




----------------------------------------- Iteration   18(   3)  ---------------------------------------


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

 eigenvalue-minimisations  :  5151
 total energy-change (2. order) : 0.2192814E-03  (-0.8634341E-04)
 number of electron     863.9999959 magnetization 
 augmentation part      122.8588556 magnetization 

 Broyden mixing:
  rms(total) = 0.54092E-02    rms(broyden)= 0.54039E-02
  rms(prec ) = 0.57298E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.6348
  1.0561  2.2135

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      3158.96111844
  Ewald energy   TEWEN  =    -49543.68418162
  -Hartree energ DENC   =    -17288.27388698
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      3631.59715335
  PAW double counting   =    101758.22181952  -101754.45871003
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -8039.63681728
  atomic energy  EATOM  =     67142.68628395
  ---------------------------------------------------
  free energy    TOTEN  =      -934.58722065 eV

  energy without entropy =     -934.58722065  energy(sigma->0) =     -934.58722065


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




----------------------------------------- Iteration   18(   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    0.81
    ORTHCH:  cpu time    0.28: real time    0.29
       DOS:  cpu time    0.03: real time    0.03
    CHARGE:  cpu time    0.06: real time    0.06
    MIXING:  cpu time    0.01: real time    0.01
    --------------------------------------------
      LOOP:  cpu time    1.54: real time    1.59

 eigenvalue-minimisations  :  4400
 total energy-change (2. order) : 0.5077156E-04  (-0.5552537E-04)
 number of electron     863.9999959 magnetization 
 augmentation part      122.8586656 magnetization 

 Broyden mixing:
  rms(total) = 0.17323E-02    rms(broyden)= 0.17297E-02
  rms(prec ) = 0.18325E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.3199
  2.1555  0.9207  0.8835

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      3158.96111844
  Ewald energy   TEWEN  =    -49543.68418162
  -Hartree energ DENC   =    -17288.28708133
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      3631.59820782
  PAW double counting   =    101758.21779314  -101754.45351832
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -8039.62579195
  atomic energy  EATOM  =     67142.68628395
  ---------------------------------------------------
  free energy    TOTEN  =      -934.58716988 eV

  energy without entropy =     -934.58716988  energy(sigma->0) =     -934.58716988


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




----------------------------------------- Iteration   18(   5)  ---------------------------------------


    POTLOK:  cpu time    0.09: real time    0.10
    SETDIJ:  cpu time    0.04: real time    0.03
    EDDIAG:  cpu time    0.36: real time    0.37
  RMM-DIIS:  cpu time    1.19: real time    1.19
    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    1.84: real time    1.87

 eigenvalue-minimisations  :  6535
 total energy-change (2. order) : 0.1016907E-04  (-0.4204480E-05)
 number of electron     863.9999959 magnetization 
 augmentation part      122.8586784 magnetization 

 Broyden mixing:
  rms(total) = 0.98131E-03    rms(broyden)= 0.98109E-03
  rms(prec ) = 0.10327E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.4313
  2.0834  0.8611  1.5738  1.2069

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      3158.96111844
  Ewald energy   TEWEN  =    -49543.68418162
  -Hartree energ DENC   =    -17288.27779086
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      3631.59762675
  PAW double counting   =    101758.22084837  -101754.45617599
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -8039.63488875
  atomic energy  EATOM  =     67142.68628395
  ---------------------------------------------------
  free energy    TOTEN  =      -934.58715971 eV

  energy without entropy =     -934.58715971  energy(sigma->0) =     -934.58715971


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




----------------------------------------- Iteration   18(   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    1.03: 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    1.58: real time    1.58

 eigenvalue-minimisations  :  5712
 total energy-change (2. order) :-0.1125591E-05  (-0.3563291E-05)
 number of electron     863.9999959 magnetization 
 augmentation part      122.8587067 magnetization 

 Broyden mixing:
  rms(total) = 0.56091E-03    rms(broyden)= 0.56029E-03
  rms(prec ) = 0.59970E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.3809
  2.3633  1.0405  1.0405  1.2302  1.2302

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      3158.96111844
  Ewald energy   TEWEN  =    -49543.68418162
  -Hartree energ DENC   =    -17288.26909115
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      3631.59709846
  PAW double counting   =    101758.21141458  -101754.44600944
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -8039.64379405
  atomic energy  EATOM  =     67142.68628395
  ---------------------------------------------------
  free energy    TOTEN  =      -934.58716083 eV

  energy without entropy =     -934.58716083  energy(sigma->0) =     -934.58716083


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




----------------------------------------- Iteration   18(   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    0.94: real time    0.94
    ORTHCH:  cpu time    0.12: real time    0.12
       DOS:  cpu time    0.00: real time    0.00
    CHARGE:  cpu time    0.04: real time    0.04
    MIXING:  cpu time    0.00: real time    0.00
    --------------------------------------------
      LOOP:  cpu time    1.48: real time    1.49

 eigenvalue-minimisations  :  5111
 total energy-change (2. order) : 0.1534208E-06  (-0.1151293E-05)
 number of electron     863.9999959 magnetization 
 augmentation part      122.8586963 magnetization 

 Broyden mixing:
  rms(total) = 0.27001E-03    rms(broyden)= 0.26982E-03
  rms(prec ) = 0.28425E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.4364
  2.5380  2.0910  1.0223  1.0223  1.0293  0.9156

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      3158.96111844
  Ewald energy   TEWEN  =    -49543.68418162
  -Hartree energ DENC   =    -17288.27305016
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      3631.59735083
  PAW double counting   =    101758.22078786  -101754.45537533
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -8039.64009463
  atomic energy  EATOM  =     67142.68628395
  ---------------------------------------------------
  free energy    TOTEN  =      -934.58716068 eV

  energy without entropy =     -934.58716068  energy(sigma->0) =     -934.58716068


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




----------------------------------------- Iteration   18(   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    0.51: real time    0.51
    ORTHCH:  cpu time    0.12: real time    0.12
       DOS:  cpu time    0.00: real time    0.00
    --------------------------------------------
      LOOP:  cpu time    1.00: real time    1.01

 eigenvalue-minimisations  :  2563
 total energy-change (2. order) : 0.8440111E-09  (-0.1337398E-06)
 number of electron     863.9999959 magnetization 
 augmentation part      122.8586963 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      3158.96111844
  Ewald energy   TEWEN  =    -49543.68418162
  -Hartree energ DENC   =    -17288.27236936
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      3631.59731822
  PAW double counting   =    101758.22759794  -101754.46190444
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -8039.64102379
  atomic energy  EATOM  =     67142.68628395
  ---------------------------------------------------
  free energy    TOTEN  =      -934.58716068 eV

  energy without entropy =     -934.58716068  energy(sigma->0) =     -934.58716068


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




 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 -71.5215       2 -71.4708       3 -71.5183       4 -71.5194       5 -71.4700
       6 -71.5218       7 -71.5084       8 -71.4698       9 -71.4681      10 -71.4690
      11 -71.4689      12 -71.5085      13 -71.4824      14 -71.4539      15 -71.4905
      16 -71.4910      17 -71.4532      18 -71.4830      19 -71.4693      20 -71.4873
      21 -71.4758      22 -71.4760      23 -71.4875      24 -71.4677      25 -71.4864
      26 -71.4895      27 -71.5328      28 -71.5334      29 -71.4893      30 -71.4854
      31 -71.5069      32 -71.4913      33 -71.5091      34 -71.5098      35 -71.4913
      36 -71.5057      37 -71.7347      38 -71.7309      39 -71.6923      40 -71.6925
      41 -71.7306      42 -71.7335      43 -71.7188      44 -71.7312      45 -71.6959
      46 -71.6958      47 -71.7310      48 -71.7175      49 -71.7136      50 -71.7315
      51 -71.7244      52 -71.7240      53 -71.7310      54 -71.7125      55 -71.7217
      56 -71.6994      57 -71.6955      58 -71.6965      59 -71.6995      60 -71.7217
      61 -71.7412      62 -71.6961      63 -71.6770      64 -71.6785      65 -71.6960
      66 -71.7408      67 -71.7446      68 -71.6939      69 -71.7002      70 -71.7013
      71 -71.6935      72 -71.7450      73 -71.3493      74 -71.0890      75 -71.1489
      76 -71.1499      77 -71.0889      78 -71.3497      79 -44.6553      80 -44.5857
      81 -44.6130      82 -44.6139      83 -44.5852      84 -44.6553      85 -44.7008
      86 -44.6054      87 -44.6157      88 -44.6166      89 -44.6052      90 -44.7005
      91 -44.6099      92 -44.5915      93 -44.6194      94 -44.6203      95 -44.5912
      96 -44.6096      97 -44.7936      98 -44.9535      99 -44.8843     100 -44.9544
     101 -44.7924     102 -44.8839     103 -44.8414     104 -44.8667     105 -44.8972
     106 -44.8987     107 -44.8670     108 -44.8412     109 -86.5563     110 -86.5446
     111 -86.5461     112 -86.5469     113 -86.5443     114 -86.5560     115 -86.5785
     116 -86.5427     117 -86.5264     118 -86.5272     119 -86.5425     120 -86.5780
     121 -86.5575     122 -86.5394     123 -86.5416     124 -86.5424     125 -86.5391
     126 -86.5572     127 -35.8113     128 -35.7697     129 -36.2812     130 -36.2815
     131 -35.7694     132 -35.8113
 
 
 
 E-fermi :   2.0564     XC(G=0): -10.0061     alpha+bet :-11.5698


 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -36.0611      2.00000
      2     -36.0603      2.00000
      3     -36.0147      2.00000
      4     -36.0134      2.00000
      5     -35.9976      2.00000
      6     -35.9970      2.00000
      7     -35.9882      2.00000
      8     -35.9879      2.00000
      9     -35.9592      2.00000
     10     -35.9590      2.00000
     11     -35.9158      2.00000
     12     -35.9146      2.00000
     13     -35.8209      2.00000
     14     -35.8207      2.00000
     15     -35.7831      2.00000
     16     -35.7831      2.00000
     17     -35.7448      2.00000
     18     -35.7439      2.00000
     19     -35.7405      2.00000
     20     -35.7400      2.00000
     21     -35.7388      2.00000
     22     -35.7382      2.00000
     23     -35.7372      2.00000
     24     -35.7363      2.00000
     25     -35.7287      2.00000
     26     -35.7281      2.00000
     27     -35.7145      2.00000
     28     -35.7141      2.00000
     29     -35.7095      2.00000
     30     -35.7087      2.00000
     31     -18.3180      2.00000
     32     -18.2977      2.00000
     33     -18.2937      2.00000
     34     -18.2756      2.00000
     35     -18.2698      2.00000
     36     -18.2547      2.00000
     37     -18.2542      2.00000
     38     -18.2485      2.00000
     39     -18.2477      2.00000
     40     -18.2248      2.00000
     41     -18.2236      2.00000
     42     -18.1711      2.00000
     43     -18.1646      2.00000
     44     -18.1583      2.00000
     45     -18.1535      2.00000
     46     -18.1481      2.00000
     47     -18.0690      2.00000
     48     -18.0666      2.00000
     49     -17.5642      2.00000
     50     -17.4511      2.00000
     51     -17.4446      2.00000
     52     -17.3006      2.00000
     53     -17.2905      2.00000
     54     -17.2741      2.00000
     55     -17.2461      2.00000
     56     -17.2417      2.00000
     57     -17.2361      2.00000
     58     -17.2348      2.00000
     59     -17.2298      2.00000
     60     -17.2293      2.00000
     61     -17.2132      2.00000
     62     -17.1875      2.00000
     63     -17.1836      2.00000
     64     -17.1793      2.00000
     65     -17.1782      2.00000
     66     -17.1714      2.00000
     67     -17.1606      2.00000
     68     -17.1471      2.00000
     69     -17.1292      2.00000
     70     -17.1138      2.00000
     71     -17.1063      2.00000
     72     -17.1013      2.00000
     73     -17.0886      2.00000
     74     -17.0868      2.00000
     75     -17.0822      2.00000
     76     -17.0789      2.00000
     77     -17.0773      2.00000
     78     -17.0744      2.00000
     79     -17.0712      2.00000
     80     -17.0535      2.00000
     81     -17.0515      2.00000
     82     -17.0467      2.00000
     83     -17.0422      2.00000
     84     -17.0393      2.00000
     85     -17.0361      2.00000
     86     -17.0337      2.00000
     87     -17.0260      2.00000
     88     -17.0070      2.00000
     89     -16.9926      2.00000
     90     -16.9654      2.00000
     91     -16.9607      2.00000
     92     -16.9487      2.00000
     93     -16.9347      2.00000
     94     -16.9304      2.00000
     95     -16.9226      2.00000
     96     -16.9201      2.00000
     97     -16.9094      2.00000
     98     -16.8982      2.00000
     99     -16.8939      2.00000
    100     -16.8864      2.00000
    101     -16.8854      2.00000
    102     -16.8811      2.00000
    103     -16.8795      2.00000
    104     -16.8746      2.00000
    105     -16.8735      2.00000
    106     -16.8678      2.00000
    107     -16.8621      2.00000
    108     -16.8599      2.00000
    109     -16.8536      2.00000
    110     -16.8492      2.00000
    111     -16.8486      2.00000
    112     -16.8447      2.00000
    113     -16.8430      2.00000
    114     -16.8400      2.00000
    115     -16.8327      2.00000
    116     -16.8037      2.00000
    117     -16.8033      2.00000
    118     -16.7883      2.00000
    119     -16.7810      2.00000
    120     -16.7761      2.00000
    121     -16.7706      2.00000
    122     -16.7326      2.00000
    123     -16.7280      2.00000
    124     -16.7005      2.00000
    125     -16.6958      2.00000
    126     -16.6921      2.00000
    127     -16.6827      2.00000
    128     -16.6822      2.00000
    129     -16.6819      2.00000
    130     -16.6755      2.00000
    131     -16.6446      2.00000
    132     -16.6436      2.00000
    133     -16.6362      2.00000
    134     -16.6289      2.00000
    135     -16.6148      2.00000
    136     -16.6100      2.00000
    137     -16.5976      2.00000
    138     -16.5929      2.00000
    139     -15.5845      2.00000
    140     -15.4405      2.00000
    141     -15.4396      2.00000
    142     -15.4340      2.00000
    143     -15.4218      2.00000
    144     -15.3861      2.00000
    145     -15.3792      2.00000
    146     -15.3784      2.00000
    147     -15.3728      2.00000
    148     -15.3553      2.00000
    149     -15.3503      2.00000
    150     -15.3480      2.00000
    151     -15.3235      2.00000
    152     -15.3159      2.00000
    153     -15.3134      2.00000
    154     -15.3060      2.00000
    155     -15.2640      2.00000
    156     -15.2436      2.00000
    157     -15.2419      2.00000
    158     -15.2305      2.00000
    159     -15.2276      2.00000
    160     -15.2238      2.00000
    161     -15.2187      2.00000
    162     -15.2042      2.00000
    163     -15.2000      2.00000
    164     -15.1927      2.00000
    165     -15.1913      2.00000
    166     -15.1908      2.00000
    167     -15.1839      2.00000
    168     -15.1785      2.00000
    169     -15.1720      2.00000
    170     -15.1675      2.00000
    171     -15.1659      2.00000
    172     -15.1637      2.00000
    173     -15.1455      2.00000
    174     -15.1412      2.00000
    175     -15.1111      2.00000
    176     -15.1039      2.00000
    177     -15.0907      2.00000
    178     -15.0860      2.00000
    179     -15.0832      2.00000
    180     -15.0800      2.00000
    181     -15.0799      2.00000
    182     -15.0584      2.00000
    183     -15.0529      2.00000
    184     -15.0397      2.00000
    185     -15.0363      2.00000
    186     -15.0352      2.00000
    187     -15.0333      2.00000
    188     -15.0205      2.00000
    189     -15.0100      2.00000
    190     -14.9772      2.00000
    191     -14.9508      2.00000
    192     -14.9466      2.00000
    193     -14.9305      2.00000
    194     -14.8148      2.00000
    195     -14.7457      2.00000
    196     -14.7245      2.00000
    197     -14.6563      2.00000
    198     -14.6431      2.00000
    199      -5.3249      2.00000
    200      -5.1808      2.00000
    201      -5.1742      2.00000
    202      -4.9975      2.00000
    203      -4.9961      2.00000
    204      -4.9323      2.00000
    205      -4.9227      2.00000
    206      -4.9093      2.00000
    207      -4.9078      2.00000
    208      -4.9026      2.00000
    209      -4.8965      2.00000
    210      -4.8504      2.00000
    211      -4.8454      2.00000
    212      -4.8264      2.00000
    213      -4.8210      2.00000
    214      -4.8206      2.00000
    215      -4.8173      2.00000
    216      -4.8113      2.00000
    217      -3.3698      2.00000
    218      -3.1310      2.00000
    219      -3.0805      2.00000
    220      -3.0725      2.00000
    221      -3.0305      2.00000
    222      -3.0196      2.00000
    223      -3.0187      2.00000
    224      -3.0147      2.00000
    225      -3.0023      2.00000
    226      -2.9916      2.00000
    227      -2.9888      2.00000
    228      -2.9820      2.00000
    229      -2.9804      2.00000
    230      -2.9691      2.00000
    231      -2.9648      2.00000
    232      -2.9306      2.00000
    233      -2.9287      2.00000
    234      -2.9268      2.00000
    235      -2.8655      2.00000
    236      -2.8448      2.00000
    237      -2.8198      2.00000
    238      -2.7768      2.00000
    239      -2.7718      2.00000
    240      -2.7491      2.00000
    241      -2.7484      2.00000
    242      -2.7186      2.00000
    243      -2.6882      2.00000
    244      -2.6551      2.00000
    245      -2.6484      2.00000
    246      -2.6420      2.00000
    247      -2.6420      2.00000
    248      -2.6298      2.00000
    249      -2.6072      2.00000
    250      -2.6031      2.00000
    251      -2.5734      2.00000
    252      -2.5538      2.00000
    253      -2.5495      2.00000
    254      -2.5470      2.00000
    255      -2.5464      2.00000
    256      -2.5419      2.00000
    257      -2.4811      2.00000
    258      -2.4804      2.00000
    259      -2.4690      2.00000
    260      -2.4609      2.00000
    261      -2.4589      2.00000
    262      -2.4578      2.00000
    263      -2.4355      2.00000
    264      -2.4335      2.00000
    265      -2.4189      2.00000
    266      -2.4169      2.00000
    267      -2.4152      2.00000
    268      -2.4132      2.00000
    269      -2.4082      2.00000
    270      -2.3562      2.00000
    271      -2.3350      2.00000
    272      -2.3264      2.00000
    273      -2.3172      2.00000
    274      -2.1409      2.00000
    275      -1.8752      2.00000
    276      -1.7357      2.00000
    277      -1.1062      2.00000
    278      -1.0889      2.00000
    279      -1.0810      2.00000
    280      -1.0631      2.00000
    281      -1.0441      2.00000
    282      -1.0116      2.00000
    283      -0.8776      2.00000
    284      -0.8688      2.00000
    285      -0.8676      2.00000
    286      -0.8642      2.00000
    287      -0.7894      2.00000
    288      -0.7871      2.00000
    289      -0.7406      2.00000
    290      -0.7378      2.00000
    291      -0.7146      2.00000
    292      -0.6880      2.00000
    293      -0.6797      2.00000
    294      -0.6781      2.00000
    295      -0.6734      2.00000
    296      -0.6699      2.00000
    297      -0.6628      2.00000
    298      -0.6128      2.00000
    299      -0.5306      2.00000
    300      -0.5149      2.00000
    301      -0.5123      2.00000
    302      -0.5117      2.00000
    303      -0.5022      2.00000
    304      -0.4957      2.00000
    305      -0.4934      2.00000
    306      -0.4646      2.00000
    307      -0.4635      2.00000
    308      -0.4613      2.00000
    309      -0.4587      2.00000
    310      -0.4474      2.00000
    311      -0.4394      2.00000
    312      -0.4029      2.00000
    313      -0.3967      2.00000
    314      -0.3832      2.00000
    315      -0.3709      2.00000
    316      -0.3637      2.00000
    317      -0.3534      2.00000
    318      -0.3456      2.00000
    319      -0.3451      2.00000
    320      -0.3296      2.00000
    321      -0.3234      2.00000
    322      -0.3118      2.00000
    323      -0.3004      2.00000
    324      -0.2731      2.00000
    325      -0.2695      2.00000
    326      -0.2654      2.00000
    327      -0.2615      2.00000
    328      -0.2459      2.00000
    329      -0.0650      2.00000
    330      -0.0537      2.00000
    331       0.0144      2.00000
    332       0.0191      2.00000
    333       0.0401      2.00000
    334       0.0429      2.00000
    335       0.0462      2.00000
    336       0.0511      2.00000
    337       0.0561      2.00000
    338       0.0970      2.00000
    339       0.1072      2.00000
    340       0.1186      2.00000
    341       0.1191      2.00000
    342       0.1277      2.00000
    343       0.1428      2.00000
    344       0.1756      2.00000
    345       0.1824      2.00000
    346       0.1895      2.00000
    347       0.1922      2.00000
    348       0.1959      2.00000
    349       0.2047      2.00000
    350       0.2048      2.00000
    351       0.2341      2.00000
    352       0.2420      2.00000
    353       0.2606      2.00000
    354       0.2658      2.00000
    355       0.2716      2.00000
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    357       0.2847      2.00000
    358       0.3049      2.00000
    359       0.3742      2.00000
    360       0.3846      2.00000
    361       0.4016      2.00000
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    365       0.4673      2.00000
    366       0.6850      2.00000
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    370       0.9306      2.00000
    371       0.9474      2.00000
    372       0.9635      2.00000
    373       0.9662      2.00000
    374       0.9734      2.00000
    375       0.9868      2.00000
    376       0.9938      2.00000
    377       1.0240      2.00000
    378       1.0282      2.00000
    379       1.0653      2.00000
    380       1.1184      2.00000
    381       1.1372      2.00000
    382       1.1864      2.00000
    383       1.1899      2.00000
    384       1.2108      2.00000
    385       1.2397      2.00000
    386       1.2493      2.00000
    387       1.2556      2.00000
    388       1.2558      2.00000
    389       1.2604      2.00000
    390       1.2618      2.00000
    391       1.2640      2.00000
    392       1.2714      2.00000
    393       1.3048      2.00000
    394       1.3069      2.00000
    395       1.3086      2.00000
    396       1.3109      2.00000
    397       1.3249      2.00000
    398       1.3285      2.00000
    399       1.3616      2.00000
    400       1.3773      2.00000
    401       1.3876      2.00000
    402       1.3915      2.00000
    403       1.3953      2.00000
    404       1.4240      2.00000
    405       1.4321      2.00000
    406       1.4496      2.00000
    407       1.4587      2.00000
    408       1.4861      2.00000
    409       1.4939      2.00000
    410       1.5109      2.00000
    411       1.5366      2.00000
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    426       1.7310      2.00000
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    428       1.7492      2.00000
    429       1.7738      2.00000
    430       1.7818      2.00000
    431       1.8044      2.00000
    432       1.8101      2.00000
    433       7.0827      0.00000
    434       7.7031      0.00000
    435       7.7793      0.00000
    436       8.1728      0.00000
    437       8.3671      0.00000
    438       8.4758      0.00000
    439       8.4955      0.00000
    440       8.5096      0.00000
    441       8.5454      0.00000
    442       8.5686      0.00000
    443       8.5768      0.00000
    444       8.5829      0.00000
    445       8.5877      0.00000
    446       8.6160      0.00000
    447       8.6402      0.00000
    448       8.6651      0.00000
    449       8.6711      0.00000
    450       8.6974      0.00000
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    452       8.7273      0.00000
    453       8.7320      0.00000
    454       8.7328      0.00000
    455       8.7353      0.00000
    456       8.7618      0.00000
    457       8.8642      0.00000
    458       8.9284      0.00000
    459       8.9342      0.00000
    460       8.9848      0.00000
    461       9.0113      0.00000
    462       9.0292      0.00000
    463       9.0418      0.00000
    464       9.0471      0.00000
    465       9.0477      0.00000
    466       9.0732      0.00000
    467       9.0740      0.00000
    468       9.0832      0.00000
    469       9.0965      0.00000
    470       9.1371      0.00000
    471       9.1452      0.00000
    472       9.1671      0.00000
    473       9.1890      0.00000
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    476       9.2324      0.00000
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    478       9.2494      0.00000
    479       9.2563      0.00000
    480       9.2582      0.00000
    481       9.2720      0.00000
    482       9.2784      0.00000
    483       9.2879      0.00000
    484       9.2954      0.00000
    485       9.3172      0.00000
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    496       9.5321      0.00000
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    498       9.5551      0.00000
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    500       9.5668      0.00000
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    509       9.6477      0.00000
    510       9.6537      0.00000
    511       9.6557      0.00000
    512       9.6807      0.00000
    513       9.6985      0.00000
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    519       9.7682      0.00000
    520       9.7878      0.00000
    521       9.8208      0.00000
    522       9.8245      0.00000

 k-point     2 :       0.5000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -36.0611      2.00000
      2     -36.0603      2.00000
      3     -36.0147      2.00000
      4     -36.0134      2.00000
      5     -35.9976      2.00000
      6     -35.9970      2.00000
      7     -35.9882      2.00000
      8     -35.9879      2.00000
      9     -35.9592      2.00000
     10     -35.9590      2.00000
     11     -35.9158      2.00000
     12     -35.9146      2.00000
     13     -35.8209      2.00000
     14     -35.8207      2.00000
     15     -35.7831      2.00000
     16     -35.7831      2.00000
     17     -35.7448      2.00000
     18     -35.7439      2.00000
     19     -35.7405      2.00000
     20     -35.7400      2.00000
     21     -35.7387      2.00000
     22     -35.7382      2.00000
     23     -35.7372      2.00000
     24     -35.7363      2.00000
     25     -35.7287      2.00000
     26     -35.7281      2.00000
     27     -35.7145      2.00000
     28     -35.7141      2.00000
     29     -35.7095      2.00000
     30     -35.7086      2.00000
     31     -18.3116      2.00000
     32     -18.3038      2.00000
     33     -18.2940      2.00000
     34     -18.2935      2.00000
     35     -18.2831      2.00000
     36     -18.2808      2.00000
     37     -18.2480      2.00000
     38     -18.2469      2.00000
     39     -18.2292      2.00000
     40     -18.2234      2.00000
     41     -18.2118      2.00000
     42     -18.2095      2.00000
     43     -18.1653      2.00000
     44     -18.1574      2.00000
     45     -18.1307      2.00000
     46     -18.1235      2.00000
     47     -18.1204      2.00000
     48     -18.0287      2.00000
     49     -17.4176      2.00000
     50     -17.3911      2.00000
     51     -17.3712      2.00000
     52     -17.3711      2.00000
     53     -17.3471      2.00000
     54     -17.3420      2.00000
     55     -17.2684      2.00000
     56     -17.2446      2.00000
     57     -17.2395      2.00000
     58     -17.2378      2.00000
     59     -17.2232      2.00000
     60     -17.2166      2.00000
     61     -17.2113      2.00000
     62     -17.2046      2.00000
     63     -17.1888      2.00000
     64     -17.1831      2.00000
     65     -17.1821      2.00000
     66     -17.1621      2.00000
     67     -17.1518      2.00000
     68     -17.1486      2.00000
     69     -17.1359      2.00000
     70     -17.1311      2.00000
     71     -17.1204      2.00000
     72     -17.1179      2.00000
     73     -17.1156      2.00000
     74     -17.1054      2.00000
     75     -17.1046      2.00000
     76     -17.0862      2.00000
     77     -17.0800      2.00000
     78     -17.0587      2.00000
     79     -17.0572      2.00000
     80     -17.0527      2.00000
     81     -17.0501      2.00000
     82     -17.0462      2.00000
     83     -17.0413      2.00000
     84     -17.0331      2.00000
     85     -17.0190      2.00000
     86     -17.0146      2.00000
     87     -17.0078      2.00000
     88     -16.9902      2.00000
     89     -16.9864      2.00000
     90     -16.9740      2.00000
     91     -16.9541      2.00000
     92     -16.9489      2.00000
     93     -16.9317      2.00000
     94     -16.9272      2.00000
     95     -16.9216      2.00000
     96     -16.9123      2.00000
     97     -16.9084      2.00000
     98     -16.9007      2.00000
     99     -16.8992      2.00000
    100     -16.8956      2.00000
    101     -16.8938      2.00000
    102     -16.8896      2.00000
    103     -16.8849      2.00000
    104     -16.8752      2.00000
    105     -16.8722      2.00000
    106     -16.8707      2.00000
    107     -16.8654      2.00000
    108     -16.8629      2.00000
    109     -16.8511      2.00000
    110     -16.8503      2.00000
    111     -16.8488      2.00000
    112     -16.8354      2.00000
    113     -16.8350      2.00000
    114     -16.8304      2.00000
    115     -16.8193      2.00000
    116     -16.8008      2.00000
    117     -16.7928      2.00000
    118     -16.7909      2.00000
    119     -16.7819      2.00000
    120     -16.7778      2.00000
    121     -16.7766      2.00000
    122     -16.7627      2.00000
    123     -16.7356      2.00000
    124     -16.7285      2.00000
    125     -16.7117      2.00000
    126     -16.7082      2.00000
    127     -16.6799      2.00000
    128     -16.6768      2.00000
    129     -16.6587      2.00000
    130     -16.6575      2.00000
    131     -16.6405      2.00000
    132     -16.6378      2.00000
    133     -16.6267      2.00000
    134     -16.6245      2.00000
    135     -16.6164      2.00000
    136     -16.6156      2.00000
    137     -16.6036      2.00000
    138     -16.5954      2.00000
    139     -15.5147      2.00000
    140     -15.4808      2.00000
    141     -15.4336      2.00000
    142     -15.4226      2.00000
    143     -15.4184      2.00000
    144     -15.4179      2.00000
    145     -15.3841      2.00000
    146     -15.3837      2.00000
    147     -15.3731      2.00000
    148     -15.3570      2.00000
    149     -15.3514      2.00000
    150     -15.3461      2.00000
    151     -15.3389      2.00000
    152     -15.3180      2.00000
    153     -15.3124      2.00000
    154     -15.3078      2.00000
    155     -15.3062      2.00000
    156     -15.2966      2.00000
    157     -15.2626      2.00000
    158     -15.2551      2.00000
    159     -15.2546      2.00000
    160     -15.2464      2.00000
    161     -15.2220      2.00000
    162     -15.2168      2.00000
    163     -15.2119      2.00000
    164     -15.2105      2.00000
    165     -15.1944      2.00000
    166     -15.1904      2.00000
    167     -15.1766      2.00000
    168     -15.1752      2.00000
    169     -15.1662      2.00000
    170     -15.1630      2.00000
    171     -15.1321      2.00000
    172     -15.1215      2.00000
    173     -15.1126      2.00000
    174     -15.1119      2.00000
    175     -15.1086      2.00000
    176     -15.0959      2.00000
    177     -15.0812      2.00000
    178     -15.0797      2.00000
    179     -15.0754      2.00000
    180     -15.0694      2.00000
    181     -15.0618      2.00000
    182     -15.0610      2.00000
    183     -15.0519      2.00000
    184     -15.0473      2.00000
    185     -15.0440      2.00000
    186     -15.0396      2.00000
    187     -15.0378      2.00000
    188     -14.9989      2.00000
    189     -14.9981      2.00000
    190     -14.9769      2.00000
    191     -14.9757      2.00000
    192     -14.9476      2.00000
    193     -14.9026      2.00000
    194     -14.8031      2.00000
    195     -14.7291      2.00000
    196     -14.7175      2.00000
    197     -14.6560      2.00000
    198     -14.6469      2.00000
    199      -5.1915      2.00000
    200      -5.1215      2.00000
    201      -5.0803      2.00000
    202      -5.0783      2.00000
    203      -5.0098      2.00000
    204      -5.0047      2.00000
    205      -4.9863      2.00000
    206      -4.9313      2.00000
    207      -4.9266      2.00000
    208      -4.9197      2.00000
    209      -4.9107      2.00000
    210      -4.9043      2.00000
    211      -4.8514      2.00000
    212      -4.8368      2.00000
    213      -4.8271      2.00000
    214      -4.7911      2.00000
    215      -4.7806      2.00000
    216      -4.7390      2.00000
    217      -3.3578      2.00000
    218      -3.2998      2.00000
    219      -3.2483      2.00000
    220      -3.2156      2.00000
    221      -3.2097      2.00000
    222      -3.1975      2.00000
    223      -3.1846      2.00000
    224      -3.0012      2.00000
    225      -2.9961      2.00000
    226      -2.9875      2.00000
    227      -2.9678      2.00000
    228      -2.9647      2.00000
    229      -2.9560      2.00000
    230      -2.9176      2.00000
    231      -2.8882      2.00000
    232      -2.8793      2.00000
    233      -2.8660      2.00000
    234      -2.8606      2.00000
    235      -2.8563      2.00000
    236      -2.8454      2.00000
    237      -2.8381      2.00000
    238      -2.8264      2.00000
    239      -2.8223      2.00000
    240      -2.7978      2.00000
    241      -2.7883      2.00000
    242      -2.7850      2.00000
    243      -2.7510      2.00000
    244      -2.6766      2.00000
    245      -2.6562      2.00000
    246      -2.6433      2.00000
    247      -2.6360      2.00000
    248      -2.6208      2.00000
    249      -2.6160      2.00000
    250      -2.6146      2.00000
    251      -2.5960      2.00000
    252      -2.5818      2.00000
    253      -2.5646      2.00000
    254      -2.5462      2.00000
    255      -2.4883      2.00000
    256      -2.4638      2.00000
    257      -2.4522      2.00000
    258      -2.4489      2.00000
    259      -2.4462      2.00000
    260      -2.4308      2.00000
    261      -2.4272      2.00000
    262      -2.4211      2.00000
    263      -2.4101      2.00000
    264      -2.3832      2.00000
    265      -2.3655      2.00000
    266      -2.3519      2.00000
    267      -2.3371      2.00000
    268      -2.3341      2.00000
    269      -2.3284      2.00000
    270      -2.3237      2.00000
    271      -2.3032      2.00000
    272      -2.2730      2.00000
    273      -2.2075      2.00000
    274      -2.1244      2.00000
    275      -1.8793      2.00000
    276      -1.7143      2.00000
    277      -1.0611      2.00000
    278      -0.9942      2.00000
    279      -0.9867      2.00000
    280      -0.9803      2.00000
    281      -0.9791      2.00000
    282      -0.9742      2.00000
    283      -0.9453      2.00000
    284      -0.8413      2.00000
    285      -0.8359      2.00000
    286      -0.8090      2.00000
    287      -0.7981      2.00000
    288      -0.7932      2.00000
    289      -0.7807      2.00000
    290      -0.7781      2.00000
    291      -0.7549      2.00000
    292      -0.6724      2.00000
    293      -0.6677      2.00000
    294      -0.6141      2.00000
    295      -0.6136      2.00000
    296      -0.5890      2.00000
    297      -0.5787      2.00000
    298      -0.5590      2.00000
    299      -0.5564      2.00000
    300      -0.5522      2.00000
    301      -0.5519      2.00000
    302      -0.5499      2.00000
    303      -0.5482      2.00000
    304      -0.4862      2.00000
    305      -0.4841      2.00000
    306      -0.4808      2.00000
    307      -0.4765      2.00000
    308      -0.4731      2.00000
    309      -0.4612      2.00000
    310      -0.4493      2.00000
    311      -0.4410      2.00000
    312      -0.4277      2.00000
    313      -0.4131      2.00000
    314      -0.3947      2.00000
    315      -0.3946      2.00000
    316      -0.3529      2.00000
    317      -0.3476      2.00000
    318      -0.3307      2.00000
    319      -0.3187      2.00000
    320      -0.3177      2.00000
    321      -0.3096      2.00000
    322      -0.3015      2.00000
    323      -0.2785      2.00000
    324      -0.2516      2.00000
    325      -0.2511      2.00000
    326      -0.2418      2.00000
    327      -0.2210      2.00000
    328      -0.1955      2.00000
    329      -0.1876      2.00000
    330      -0.1480      2.00000
    331      -0.1033      2.00000
    332      -0.0916      2.00000
    333      -0.0482      2.00000
    334      -0.0466      2.00000
    335      -0.0398      2.00000
    336      -0.0388      2.00000
    337       0.0255      2.00000
    338       0.0511      2.00000
    339       0.0646      2.00000
    340       0.0893      2.00000
    341       0.1043      2.00000
    342       0.1110      2.00000
    343       0.1373      2.00000
    344       0.1564      2.00000
    345       0.1609      2.00000
    346       0.1738      2.00000
    347       0.1751      2.00000
    348       0.1895      2.00000
    349       0.2055      2.00000
    350       0.2188      2.00000
    351       0.2295      2.00000
    352       0.2325      2.00000
    353       0.2730      2.00000
    354       0.3035      2.00000
    355       0.3144      2.00000
    356       0.3316      2.00000
    357       0.3380      2.00000
    358       0.4274      2.00000
    359       0.4294      2.00000
    360       0.4581      2.00000
    361       0.4750      2.00000
    362       0.4943      2.00000
    363       0.5004      2.00000
    364       0.5075      2.00000
    365       0.5206      2.00000
    366       0.5640      2.00000
    367       0.8479      2.00000
    368       0.8576      2.00000
    369       0.9104      2.00000
    370       0.9189      2.00000
    371       0.9420      2.00000
    372       0.9684      2.00000
    373       0.9800      2.00000
    374       1.0191      2.00000
    375       1.0681      2.00000
    376       1.0693      2.00000
    377       1.0911      2.00000
    378       1.0970      2.00000
    379       1.1113      2.00000
    380       1.1457      2.00000
    381       1.1572      2.00000
    382       1.1646      2.00000
    383       1.1756      2.00000
    384       1.1911      2.00000
    385       1.2102      2.00000
    386       1.2114      2.00000
    387       1.2214      2.00000
    388       1.2232      2.00000
    389       1.2437      2.00000
    390       1.2517      2.00000
    391       1.2675      2.00000
    392       1.2708      2.00000
    393       1.2849      2.00000
    394       1.3040      2.00000
    395       1.3085      2.00000
    396       1.3212      2.00000
    397       1.3419      2.00000
    398       1.3437      2.00000
    399       1.3492      2.00000
    400       1.3767      2.00000
    401       1.3775      2.00000
    402       1.3977      2.00000
    403       1.4028      2.00000
    404       1.4133      2.00000
    405       1.4391      2.00000
    406       1.4497      2.00000
    407       1.4585      2.00000
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    409       1.4850      2.00000
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    411       1.5061      2.00000
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    413       1.5502      2.00000
    414       1.5518      2.00000
    415       1.5633      2.00000
    416       1.5667      2.00000
    417       1.5690      2.00000
    418       1.5750      2.00000
    419       1.5937      2.00000
    420       1.6011      2.00000
    421       1.6110      2.00000
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    429       1.7971      2.00000
    430       1.8029      2.00000
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    433       7.5889      0.00000
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    445       8.5628      0.00000
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    450       8.7550      0.00000
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    452       8.7722      0.00000
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    474       9.2004      0.00000
    475       9.2008      0.00000
    476       9.2271      0.00000
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    478       9.2607      0.00000
    479       9.2619      0.00000
    480       9.2808      0.00000
    481       9.3100      0.00000
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    522       9.8682      0.00000

 k-point     3 :       0.0000    0.5000    0.0000
  band No.  band energies     occupation 
      1     -36.0611      2.00000
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    423       1.6396      2.00000
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    430       1.8034      2.00000
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    432       1.8173      2.00000
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    471       9.1450      0.00000
    472       9.1690      0.00000
    473       9.1704      0.00000
    474       9.1820      0.00000
    475       9.2256      0.00000
    476       9.2277      0.00000
    477       9.2397      0.00000
    478       9.2459      0.00000
    479       9.2506      0.00000
    480       9.2765      0.00000
    481       9.3037      0.00000
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    483       9.3256      0.00000
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    511       9.6743      0.00000
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    513       9.7012      0.00000
    514       9.7083      0.00000
    515       9.7493      0.00000
    516       9.7574      0.00000
    517       9.7584      0.00000
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    520       9.8417      0.00000
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    522       9.8700      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
 12.379 -15.077   0.025  -0.066  -0.041  -0.032   0.083   0.051
-15.077  18.385  -0.032   0.084   0.052   0.041  -0.106  -0.065
  0.025  -0.032  -8.573   0.029   0.019  10.316  -0.038  -0.026
 -0.066   0.084   0.029  -8.649  -0.051  -0.038  10.418   0.068
 -0.041   0.052   0.019  -0.051  -8.597  -0.026   0.068  10.349
 -0.032   0.041  10.316  -0.038  -0.026 -12.266   0.052   0.035
  0.083  -0.106  -0.038  10.418   0.068   0.052 -12.402  -0.092
  0.051  -0.065  -0.026   0.068  10.349   0.035  -0.092 -12.310
 total augmentation occupancy for first ion, spin component:           1
  2.914   0.519  -0.095   0.250   0.157  -0.041   0.110   0.068
  0.519   0.137  -0.089   0.234   0.145  -0.022   0.061   0.038
 -0.095  -0.089   2.210  -0.043  -0.040   0.265  -0.041  -0.030
  0.250   0.234  -0.043   2.379   0.106  -0.040   0.379   0.077
  0.157   0.145  -0.040   0.106   2.251  -0.029   0.077   0.299
 -0.041  -0.022   0.265  -0.040  -0.029   0.036  -0.012  -0.008
  0.110   0.061  -0.041   0.379   0.077  -0.012   0.070   0.023
  0.068   0.038  -0.030   0.077   0.299  -0.008   0.023   0.047


------------------------ 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    0.44: real time    0.44
    STRESS:  cpu time    1.33: real time    1.34
    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  3158.96112  3158.96112  3158.96112
  Ewald  -16857.60941-16837.69623-15848.84657     4.05018    -4.67430   -90.49069
  Hartree  5608.02865  5621.21569  6059.02672    -0.34003    -6.47226   -26.22563
  E(xc)   -4053.22844 -4053.25194 -4048.51747     0.01930    -0.02327    -0.26298
  Local   -2013.94159 -2050.67991 -3390.30726    -2.40716     9.59766    99.93705
  n-local -2180.15623 -2181.16301 -2195.60540     0.21926     0.44100    -0.79694
  augment  1164.00850  1164.40755  1163.97745    -0.12017     0.12789     1.10127
  Kinetic 15127.63911 15133.95127 15055.63346    -1.27959     0.90512    18.40062
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total     -46.29829   -44.25547   -45.67795     0.14180    -0.09817     1.66269
  in kB     -45.27385   -43.27623   -44.66724     0.13866    -0.09599     1.62590
  external pressure =      -44.41 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
 -----------------------------------------------------------------------------------------------
   0.858E+02 -.594E+00 0.101E+03   -.102E+03 0.110E+02 -.128E+03   0.166E+02 -.104E+02 0.269E+02   0.278E-03 0.687E-04 0.140E-03
   0.835E+02 -.120E+01 0.922E+02   -.987E+02 0.125E+02 -.120E+03   0.152E+02 -.113E+02 0.278E+02   0.764E-04 -.404E-04 0.250E-03
   0.932E+02 0.696E+01 0.113E+03   -.110E+03 0.271E+01 -.140E+03   0.171E+02 -.970E+01 0.271E+02   0.198E-03 -.564E-04 -.265E-03
   -.931E+02 -.696E+01 -.113E+03   0.110E+03 -.271E+01 0.140E+03   -.171E+02 0.970E+01 -.271E+02   -.197E-03 0.524E-04 0.223E-03
   -.836E+02 0.119E+01 -.922E+02   0.987E+02 -.124E+02 0.120E+03   -.152E+02 0.112E+02 -.278E+02   -.831E-04 0.356E-04 -.289E-03
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   0.402E+02 0.122E+02 -.895E+01   -.402E+02 -.110E+02 0.902E+01   0.183E-01 -.119E+01 -.689E-01   0.771E-04 0.140E-04 0.100E-03
   0.399E+02 0.125E+02 0.597E+01   -.397E+02 -.112E+02 -.586E+01   -.194E+00 -.135E+01 -.101E+00   0.574E-04 0.174E-04 -.135E-03
   0.393E+02 0.131E+02 0.130E+01   -.393E+02 -.118E+02 -.121E+01   -.997E-02 -.131E+01 -.154E+00   -.112E-03 0.563E-04 0.924E-04
   0.276E+02 -.293E+02 -.476E+01   -.265E+02 0.301E+02 0.455E+01   -.108E+01 -.751E+00 0.246E+00   0.448E-04 -.367E-03 0.953E-04
   0.297E+02 -.284E+02 -.791E+01   -.285E+02 0.289E+02 0.767E+01   -.128E+01 -.554E+00 0.240E+00   0.331E-04 -.199E-04 0.899E-04
   0.308E+02 -.277E+02 0.830E+01   -.298E+02 0.283E+02 -.830E+01   -.976E+00 -.664E+00 -.111E-01   0.744E-04 -.134E-03 -.191E-03
   -.308E+02 0.277E+02 -.828E+01   0.298E+02 -.283E+02 0.829E+01   0.977E+00 0.665E+00 0.867E-02   -.840E-04 0.136E-03 0.173E-03
   -.298E+02 0.284E+02 0.791E+01   0.285E+02 -.289E+02 -.768E+01   0.129E+01 0.550E+00 -.235E+00   -.301E-04 0.181E-04 -.124E-03
   -.276E+02 0.293E+02 0.476E+01   0.266E+02 -.301E+02 -.455E+01   0.110E+01 0.754E+00 -.250E+00   -.421E-04 0.374E-03 -.464E-04
   -.500E+00 -.126E+00 0.722E+02   0.621E+00 0.164E+00 -.801E+02   -.105E+00 -.369E-01 0.786E+01   0.915E-05 -.162E-04 0.590E-04
   -.300E+00 0.178E+00 -.707E+02   0.324E+00 -.199E+00 0.786E+02   -.276E-01 0.230E-01 -.790E+01   -.514E-05 0.440E-05 -.571E-04
   0.193E+02 0.209E+01 -.658E+02   -.220E+02 -.240E+01 0.729E+02   0.275E+01 0.300E+00 -.719E+01   0.393E-05 -.468E-06 -.562E-05
   -.192E+02 -.208E+01 0.659E+02   0.220E+02 0.239E+01 -.730E+02   -.274E+01 -.299E+00 0.720E+01   -.419E-05 0.407E-06 0.199E-04
   0.299E+00 -.175E+00 0.707E+02   -.323E+00 0.196E+00 -.786E+02   0.272E-01 -.228E-01 0.790E+01   0.490E-05 -.431E-05 0.491E-04
   0.509E+00 0.130E+00 -.722E+02   -.630E+00 -.168E+00 0.801E+02   0.106E+00 0.375E-01 -.787E+01   -.989E-05 0.161E-04 -.557E-04
 -----------------------------------------------------------------------------------------------
   -.501E-02 -.166E-01 0.154E-01   0.471E-12 0.233E-12 -.284E-12   0.538E-02 0.168E-01 -.144E-01   0.220E-05 0.124E-04 0.188E-04
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      2.87169      0.71599      0.46262         0.015130      0.006609     -0.009167
      2.95601      0.75232      7.34933         0.005826     -0.002337      0.015268
      2.87055      0.70204     14.29836        -0.003735     -0.028431     -0.007903
      1.90664      7.57028      6.43648         0.003568      0.027075      0.003863
      1.82208      7.52030     13.38516        -0.007274      0.002413     -0.015444
      1.90578      7.55659     20.27174        -0.012812     -0.008152      0.012558
      7.53646      2.10838      0.47966         0.003954      0.018144     -0.021972
      7.44268      2.16301      7.36992        -0.003182      0.003882      0.001619
      7.59283      2.09372     14.32747        -0.003754     -0.028271     -0.021092
     -2.81523      6.17873      6.40719         0.005930      0.027874      0.018789
     -2.66494      6.10949     13.36468         0.002655     -0.005067     -0.004296
     -2.75953      6.16420     20.25481        -0.003392     -0.017281      0.023192
      3.93144      5.39997      0.46175         0.034750     -0.024205     -0.016072
      3.93205      5.34785      7.36346         0.005297     -0.006759      0.005947
      3.93178      5.46910     14.30726         0.028897     -0.016919      0.000070
      0.84592      2.80315      6.42730        -0.029810      0.017024     -0.001004
      0.84562      2.92460     13.37113        -0.004028      0.006670     -0.007166
      0.84585      2.87245     20.27268        -0.036897      0.023712      0.021236
      1.87223      7.56254      3.92965         0.018865     -0.017477     -0.014164
      2.00068      7.63107     10.89156         0.000259     -0.001031      0.005753
      1.93780      7.59978     17.77309        -0.046575     -0.070476     -0.068214
      2.83906      0.67225      2.96127         0.045374      0.070622      0.069027
      2.77692      0.64127      9.84301         0.000065      0.000715     -0.008337
      2.90554      0.71004     16.80492        -0.017848      0.015269      0.015345
     -2.67344      6.09660      3.91069        -0.008505     -0.043953      0.050640
     -2.77520      6.15747     10.86709         0.003347      0.002386     -0.005432
     -2.71226      6.13303     17.75169        -0.055295      0.012237     -0.007294
      7.48942      2.13944      2.98279         0.055561     -0.011647      0.008146
      7.55328      2.11493      9.86745        -0.003820     -0.001667      0.003861
      7.45079      2.17577     16.82382         0.010197      0.044492     -0.049268
      0.80644      2.87597      3.92843        -0.002466      0.020853      0.022394
      0.82011      2.75953     10.87329        -0.005790      0.002397      0.003648
      0.82234      2.78565     17.76639        -0.027463      0.028229      0.028181
      3.95506      5.48678      2.96822         0.027226     -0.027712     -0.029001
      3.95762      5.51314      9.86133         0.005339     -0.003649     -0.005685
      3.97092      5.39617     16.80608         0.002127     -0.020156     -0.021932
     -0.84347      4.02127      1.72991        -0.052597      0.008170     -0.013118
     -0.83808      4.02041      8.61840        -0.000956      0.000899     -0.001989
     -0.85126      4.04021     15.55930         0.020002      0.024633      0.045646
      5.62887      4.23236      5.17541        -0.021211     -0.026511     -0.045772
      5.61595      4.25203     12.11611         0.001867      0.000181      0.001186
      5.62092      4.25096     19.00457         0.053401     -0.006305      0.013733
      1.70871      5.50669      1.74072        -0.040301      0.002587     -0.011293
      1.71054      5.53071      8.64559        -0.014235      0.007107     -0.002191
      1.71385      5.52136     15.58187        -0.058354      0.013972     -0.003507
      3.06366      2.75100      5.15254         0.057156     -0.013620      0.002959
      3.06728      2.74174     12.08900         0.011416     -0.006744      0.001863
      3.06871      2.76573     18.99388         0.035273      0.000205      0.012022
     -0.86454      6.98846      1.70506         0.002101      0.017154     -0.008586
     -0.87779      6.98334      8.60739         0.003250     -0.009062     -0.002164
     -0.84745      6.99642     15.54298         0.000556     -0.019407     -0.020789
      5.62496      1.27587      5.19161         0.000376      0.020439      0.020728
      5.65556      1.28914     12.12716        -0.003733      0.007094      0.001428
      5.64187      1.28395     19.02939        -0.001710     -0.020316      0.008271
      5.01601      1.02843      1.73885         0.020880     -0.010017     -0.034585
      5.02228      1.01460      8.73458         0.011253      0.011891     -0.001026
      5.03912      1.03642     15.53352        -0.016378     -0.027361     -0.032491
     -0.26165      7.23614      5.20067         0.015940      0.023811      0.032531
     -0.24455      7.25775     12.00028        -0.010338     -0.010817      0.000856
     -0.23883      7.24399     18.99614        -0.022357      0.009069      0.034057
      6.14740      3.82101      1.69475         0.037474     -0.010283      0.002888
      6.15188      3.85437      8.69207         0.001659     -0.004857     -0.002828
      6.14858      3.82675     15.46972        -0.001017     -0.010841      0.041772
     -1.37104      4.44556      5.26475         0.002128      0.012830     -0.041461
     -1.37401      4.41811     12.04272        -0.000739      0.003950      0.002120
     -1.37008      4.45171     19.03983        -0.036128      0.009843     -0.002171
      3.16924      3.40426      1.78197         0.063825      0.039074     -0.017550
      3.14513      3.40303      8.72982         0.006871      0.007300     -0.000087
      3.15581      3.40124     15.53076         0.024264      0.034094      0.001927
      1.62167      4.87102      5.20368        -0.025443     -0.032866     -0.002762
      1.63264      4.86944     12.00491        -0.006222     -0.006385     -0.000233
      1.60808      4.86824     18.95267        -0.064150     -0.039492      0.017981
      0.04438     -0.00898      1.61420        -0.010686      0.053651     -0.069205
      9.54410      0.00353      8.26707         0.002962     -0.000469      0.010972
     -4.75845      8.26151     15.79550        -0.025316      0.010256     -0.024980
      9.53592      0.01080      4.93935         0.025399     -0.010042      0.020317
     -4.76633      8.26894     12.46730        -0.002890      0.000481     -0.012493
     -0.04344      0.00913     19.12007         0.008357     -0.054008      0.074446
      1.20538      2.13197      1.76618        -0.024037     -0.011500     -0.004576
      1.18298      2.04408      8.64485        -0.007174      0.003141      0.002674
      1.20246      2.06731     15.53766        -0.027913      0.012276      0.009170
      3.57496      6.20500      5.19693         0.028727     -0.012576     -0.008704
      3.59480      6.22839     12.08971         0.006777     -0.003028     -0.002093
      3.57193      6.14024     18.96829         0.024691      0.011111      0.003551
      7.17225      0.00230      1.74155        -0.000694     -0.031590      0.013318
      7.18533      0.00698      8.65457         0.006050      0.001583     -0.003231
      2.39225      8.26205     15.55410        -0.000918      0.022885     -0.019646
      2.38525      0.01040      5.18054         0.001025     -0.022175      0.019314
     -2.40752      8.26549     12.07993        -0.006245     -0.001701      0.004487
      2.38091     -0.00229     18.99313         0.000966      0.032477     -0.014623
     -3.55674      6.16597      1.75724        -0.016000     -0.039037      0.000744
      5.95161      6.23300      8.64233         0.000134     -0.002750     -0.000904
     -3.56769      6.18748     15.53198        -0.006965      0.001060      0.023009
      8.34520      2.08494      5.20252         0.006553     -0.001703     -0.022846
     -1.17385      2.03946     12.09226        -0.000393      0.002846      0.001496
     -1.21817      2.10673     18.97732         0.015439      0.039752     -0.001737
      0.03008      5.52314      6.92714        -0.013926     -0.009266      0.001259
      0.02334      5.52050     13.81152        -0.004727     -0.017802      0.003984
      0.03498      5.52101      0.00755        -0.021625     -0.032509      0.022882
      4.75432      2.75188      6.92316         0.004625      0.017443     -0.004503
      4.74762      2.74943     13.80734         0.014138      0.009209     -0.000243
      4.74240      2.75131     20.72707         0.021328      0.032550     -0.023875
      4.80939      2.73904      3.47267        -0.014015      0.020750      0.016005
      4.80007      2.76581     10.40337         0.002961      0.001240      0.004818
      4.79403      2.74509     17.27486         0.015033      0.030787      0.007698
     -0.01680      5.52721      3.45964        -0.014826     -0.030719     -0.008004
     -0.02224      5.50670     10.33124        -0.002924     -0.001493     -0.004624
     -0.03178      5.53366     17.26190         0.013714     -0.021231     -0.015540
      3.66314      0.24689      1.71813        -0.059749     -0.072741     -0.017799
      3.66700      0.24450      8.63400         0.001362     -0.004975     -0.000754
      3.68639      0.25301     15.54341         0.002988      0.040992      0.052720
      1.09119      8.01928      5.19108        -0.004723     -0.035145     -0.049355
      1.11074      8.02793     12.10058        -0.000563      0.006536      0.003591
      1.11405      8.02541     19.01640         0.060010      0.078248      0.015079
      7.50485      3.04455      1.71638        -0.007416      0.014995      0.056414
      7.49629      3.06073      8.63550         0.000288     -0.012237     -0.000879
      7.50597      3.05490     15.54205        -0.047516     -0.005752      0.000286
     -2.72832      5.21759      5.19253         0.043845      0.005689      0.000889
     -2.71840      5.21173     12.09903        -0.001707      0.012583      0.005610
     -2.72761      5.22802     19.01817         0.005894     -0.018300     -0.059221
      3.16171      4.96805      1.73736        -0.043497      0.045008      0.035440
      3.15421      4.96363      8.65050        -0.007384      0.007775      0.000894
      3.15752      4.96418     15.55527         0.001134     -0.025567     -0.013763
      1.61991      3.30809      5.17915         0.002453      0.023887      0.015356
      1.62355      3.30887     12.08410         0.008537     -0.008181      0.002534
      1.61559      3.30445     18.99727         0.050930     -0.047671     -0.040174
     -0.00417      0.01582      3.96003         0.015567      0.000606     -0.014122
     -4.76242      8.26589     13.44513        -0.003698      0.001543      0.012606
      9.16599     -0.02913     20.03661        -0.013666     -0.011033     -0.111331
      0.38562      0.02914      0.69721         0.015770      0.011072      0.106650
      9.54025      0.00655      7.28921         0.003597     -0.001531     -0.011089
     -4.77066      8.25643     16.77473        -0.015607     -0.000536      0.018640
 -----------------------------------------------------------------------------------
    total drift:                                0.000370      0.000260      0.001009


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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -934.58716068 eV

  energy  without entropy=     -934.58716068  energy(sigma->0) =     -934.58716068
 
 d Force = 0.4571149E-03[-0.603E-04, 0.975E-03]  d Energy = 0.4779216E-03-0.208E-04
 d Force = 0.4228545E-01[ 0.368E-01, 0.477E-01]  d Ewald  = 0.4229031E-01-0.487E-05


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


    POTLOK:  cpu time    0.04: real time    0.04


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


 stress matrix after NEB project (eV)
    -46.29829      0.14180      1.66269
      0.14180    -44.25547     -0.09817
      1.66269     -0.09817    -45.67795
  FORCES: max atom, RMS     0.112708    0.042469
  FORCE total and by dimension    0.487929    0.111331
  Stress total and by dimension   78.702872   46.298289


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


    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   :      61331.20 KBytes
  max/ min on nodes  :       5749.27       4785.74

    ORTHCH:  cpu time    0.24: real time    0.25
     LOOP+:  cpu time   14.29: real time   14.43


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


    POTLOK:  cpu time    0.03: real time    0.03
    SETDIJ:  cpu time    0.01: real time    0.01
     EDDAV:  cpu time    1.76: real time    1.77
       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    1.84: real time    1.85

 eigenvalue-minimisations  :  4212
 total energy-change (2. order) : 0.7052935E-03  (-0.2184638E+00)
 number of electron     863.9999950 magnetization 
 augmentation part      122.8596132 magnetization 

 Broyden mixing:
  rms(total) = 0.35670E-01    rms(broyden)= 0.35530E-01
  rms(prec ) = 0.36118E-01
  weight for this iteration     100.00

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      3158.96111844
  Ewald energy   TEWEN  =    -49543.43106350
  -Hartree energ DENC   =    -17288.47540537
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      3631.59969080
  PAW double counting   =    101758.22920184  -101754.46343601
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -8039.69284553
  atomic energy  EATOM  =     67142.68628395
  ---------------------------------------------------
  free energy    TOTEN  =      -934.58645539 eV

  energy without entropy =     -934.58645539  energy(sigma->0) =     -934.58645539


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




----------------------------------------- Iteration   19(   2)  ---------------------------------------


    POTLOK:  cpu time    0.03: real time    0.03
    SETDIJ:  cpu time    0.01: real time    0.01
    EDDIAG:  cpu time    0.34: real time    0.34
  RMM-DIIS:  cpu time    0.72: real time    0.73
    ORTHCH:  cpu time    0.12: real time    0.12
       DOS:  cpu time    0.00: real time    0.00
    CHARGE:  cpu time    0.04: real time    0.04
    MIXING:  cpu time    0.00: real time    0.00
    --------------------------------------------
      LOOP:  cpu time    1.27: real time    1.28

 eigenvalue-minimisations  :  4176
 total energy-change (2. order) :-0.4870833E-02  (-0.5468524E-02)
 number of electron     863.9999950 magnetization 
 augmentation part      122.8598366 magnetization 

 Broyden mixing:
  rms(total) = 0.12718E-01    rms(broyden)= 0.12664E-01
  rms(prec ) = 0.13424E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.0128
  1.0128

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      3158.96111844
  Ewald energy   TEWEN  =    -49543.43106350
  -Hartree energ DENC   =    -17288.42815620
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      3631.59663934
  PAW double counting   =    101757.59108635  -101753.82922039
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -8039.73801421
  atomic energy  EATOM  =     67142.68628395
  ---------------------------------------------------
  free energy    TOTEN  =      -934.59132622 eV

  energy without entropy =     -934.59132622  energy(sigma->0) =     -934.59132622


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




----------------------------------------- Iteration   19(   3)  ---------------------------------------


    POTLOK:  cpu time    0.03: real time    0.03
    SETDIJ:  cpu time    0.01: real time    0.01
    EDDIAG:  cpu time    0.34: real time    0.34
  RMM-DIIS:  cpu time    0.87: real time    0.88
    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  :  5027
 total energy-change (2. order) : 0.4490846E-03  (-0.1738461E-03)
 number of electron     863.9999950 magnetization 
 augmentation part      122.8594356 magnetization 

 Broyden mixing:
  rms(total) = 0.75541E-02    rms(broyden)= 0.75464E-02
  rms(prec ) = 0.80205E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.6012
  1.0343  2.1681

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      3158.96111844
  Ewald energy   TEWEN  =    -49543.43106350
  -Hartree energ DENC   =    -17288.47652846
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      3631.60018387
  PAW double counting   =    101757.03614027  -101753.27517981
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -8039.69183190
  atomic energy  EATOM  =     67142.68628395
  ---------------------------------------------------
  free energy    TOTEN  =      -934.59087713 eV

  energy without entropy =     -934.59087713  energy(sigma->0) =     -934.59087713


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




----------------------------------------- Iteration   19(   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  :  4402
 total energy-change (2. order) : 0.1211434E-03  (-0.8916447E-04)
 number of electron     863.9999950 magnetization 
 augmentation part      122.8590268 magnetization 

 Broyden mixing:
  rms(total) = 0.19894E-02    rms(broyden)= 0.19857E-02
  rms(prec ) = 0.20949E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.3763
  2.1897  0.9696  0.9696

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      3158.96111844
  Ewald energy   TEWEN  =    -49543.43106350
  -Hartree energ DENC   =    -17288.49625728
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      3631.60178265
  PAW double counting   =    101756.09656325  -101752.33450257
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -8039.67468093
  atomic energy  EATOM  =     67142.68628395
  ---------------------------------------------------
  free energy    TOTEN  =      -934.59075599 eV

  energy without entropy =     -934.59075599  energy(sigma->0) =     -934.59075599


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




----------------------------------------- Iteration   19(   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    1.22: real time    1.23
    ORTHCH:  cpu time    0.12: real time    0.12
       DOS:  cpu time    0.00: real time    0.00
    CHARGE:  cpu time    0.04: real time    0.04
    MIXING:  cpu time    0.00: real time    0.00
    --------------------------------------------
      LOOP:  cpu time    1.76: real time    1.77

 eigenvalue-minimisations  :  6989
 total energy-change (2. order) : 0.9573720E-05  (-0.8020572E-05)
 number of electron     863.9999950 magnetization 
 augmentation part      122.8590424 magnetization 

 Broyden mixing:
  rms(total) = 0.11608E-02    rms(broyden)= 0.11604E-02
  rms(prec ) = 0.12153E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.4337
  2.2484  0.9031  1.2917  1.2917

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      3158.96111844
  Ewald energy   TEWEN  =    -49543.43106350
  -Hartree energ DENC   =    -17288.48228952
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      3631.60081452
  PAW double counting   =    101755.93357714  -101752.17076757
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -8039.68841988
  atomic energy  EATOM  =     67142.68628395
  ---------------------------------------------------
  free energy    TOTEN  =      -934.59074642 eV

  energy without entropy =     -934.59074642  energy(sigma->0) =     -934.59074642


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




----------------------------------------- Iteration   19(   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    1.18: real time    1.19
    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    1.73: real time    1.74

 eigenvalue-minimisations  :  6487
 total energy-change (2. order) :-0.1515189E-05  (-0.3131950E-05)
 number of electron     863.9999950 magnetization 
 augmentation part      122.8591072 magnetization 

 Broyden mixing:
  rms(total) = 0.45726E-03    rms(broyden)= 0.45685E-03
  rms(prec ) = 0.48852E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.4280
  2.3612  1.0730  1.0730  1.3164  1.3164

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      3158.96111844
  Ewald energy   TEWEN  =    -49543.43106350
  -Hartree energ DENC   =    -17288.47407473
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      3631.60024509
  PAW double counting   =    101755.74547725  -101751.98164287
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -8039.69709156
  atomic energy  EATOM  =     67142.68628395
  ---------------------------------------------------
  free energy    TOTEN  =      -934.59074793 eV

  energy without entropy =     -934.59074793  energy(sigma->0) =     -934.59074793


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




----------------------------------------- Iteration   19(   7)  ---------------------------------------


    POTLOK:  cpu time    0.03: real time    0.03
    SETDIJ:  cpu time    0.01: real time    0.01
    EDDIAG:  cpu time    0.34: real time    0.34
  RMM-DIIS:  cpu time    0.81: real time    0.82
    ORTHCH:  cpu time    0.12: real time    0.12
       DOS:  cpu time    0.00: real time    0.00
    CHARGE:  cpu time    0.04: real time    0.04
    MIXING:  cpu time    0.00: real time    0.00
    --------------------------------------------
      LOOP:  cpu time    1.36: real time    1.37

 eigenvalue-minimisations  :  4471
 total energy-change (2. order) :-0.9381911E-06  (-0.1290939E-05)
 number of electron     863.9999950 magnetization 
 augmentation part      122.8590682 magnetization 

 Broyden mixing:
  rms(total) = 0.22701E-03    rms(broyden)= 0.22693E-03
  rms(prec ) = 0.24236E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.4416
  2.5907  1.9494  1.0950  1.0950  0.9598  0.9598

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      3158.96111844
  Ewald energy   TEWEN  =    -49543.43106350
  -Hartree energ DENC   =    -17288.47767599
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      3631.60053216
  PAW double counting   =    101755.77592547  -101752.01177181
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -8039.69409758
  atomic energy  EATOM  =     67142.68628395
  ---------------------------------------------------
  free energy    TOTEN  =      -934.59074887 eV

  energy without entropy =     -934.59074887  energy(sigma->0) =     -934.59074887


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




----------------------------------------- Iteration   19(   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    0.54: real time    0.55
    ORTHCH:  cpu time    0.12: real time    0.12
       DOS:  cpu time    0.00: real time    0.00
    --------------------------------------------
      LOOP:  cpu time    1.04: real time    1.05

 eigenvalue-minimisations  :  2700
 total energy-change (2. order) :-0.6105984E-07  (-0.1298030E-06)
 number of electron     863.9999950 magnetization 
 augmentation part      122.8590682 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      3158.96111844
  Ewald energy   TEWEN  =    -49543.43106350
  -Hartree energ DENC   =    -17288.47756574
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      3631.60054078
  PAW double counting   =    101755.78770987  -101752.02307511
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -8039.69469763
  atomic energy  EATOM  =     67142.68628395
  ---------------------------------------------------
  free energy    TOTEN  =      -934.59074893 eV

  energy without entropy =     -934.59074893  energy(sigma->0) =     -934.59074893


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




 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 -71.5260       2 -71.4716       3 -71.5172       4 -71.5178       5 -71.4713
       6 -71.5261       7 -71.4934       8 -71.4679       9 -71.4681      10 -71.4686
      11 -71.4681      12 -71.4930      13 -71.4751      14 -71.4543      15 -71.4922
      16 -71.4918      17 -71.4543      18 -71.4747      19 -71.4747      20 -71.4863
      21 -71.4767      22 -71.4762      23 -71.4868      24 -71.4745      25 -71.4928
      26 -71.4879      27 -71.5319      28 -71.5320      29 -71.4880      30 -71.4927
      31 -71.5070      32 -71.4905      33 -71.5179      34 -71.5181      35 -71.4910
      36 -71.5070      37 -71.7334      38 -71.7299      39 -71.6862      40 -71.6859
      41 -71.7302      42 -71.7336      43 -71.7266      44 -71.7309      45 -71.6917
      46 -71.6916      47 -71.7314      48 -71.7275      49 -71.7240      50 -71.7312
      51 -71.7191      52 -71.7188      53 -71.7313      54 -71.7246      55 -71.7095
      56 -71.6959      57 -71.7053      58 -71.7050      59 -71.6960      60 -71.7093
      61 -71.7382      62 -71.6943      63 -71.6847      64 -71.6848      65 -71.6940
      66 -71.7380      67 -71.7425      68 -71.6927      69 -71.7103      70 -71.7101
      71 -71.6923      72 -71.7431      73 -71.3452      74 -71.0883      75 -71.1506
      76 -71.1508      77 -71.0885      78 -71.3458      79 -44.6546      80 -44.5856
      81 -44.6182      82 -44.6183      83 -44.5855      84 -44.6553      85 -44.6929
      86 -44.6038      87 -44.6145      88 -44.6146      89 -44.6038      90 -44.6933
      91 -44.6129      92 -44.5904      93 -44.6228      94 -44.6228      95 -44.5903
      96 -44.6130      97 -44.7969      98 -44.9496      99 -44.8834     100 -44.9502
     101 -44.7968     102 -44.8841     103 -44.8360     104 -44.8654     105 -44.9062
     106 -44.9060     107 -44.8653     108 -44.8359     109 -86.5606     110 -86.5436
     111 -86.5499     112 -86.5499     113 -86.5434     114 -86.5609     115 -86.5703
     116 -86.5412     117 -86.5274     118 -86.5275     119 -86.5412     120 -86.5701
     121 -86.5593     122 -86.5392     123 -86.5439     124 -86.5437     125 -86.5391
     126 -86.5595     127 -35.8003     128 -35.7641     129 -36.3040     130 -36.3029
     131 -35.7640     132 -35.7994
 
 
 
 E-fermi :   2.0576     XC(G=0): -10.0061     alpha+bet :-11.5698


 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -36.0570      2.00000
      2     -36.0565      2.00000
      3     -36.0211      2.00000
      4     -36.0208      2.00000
      5     -35.9982      2.00000
      6     -35.9976      2.00000
      7     -35.9867      2.00000
      8     -35.9865      2.00000
      9     -35.9540      2.00000
     10     -35.9539      2.00000
     11     -35.9191      2.00000
     12     -35.9190      2.00000
     13     -35.8138      2.00000
     14     -35.8135      2.00000
     15     -35.7832      2.00000
     16     -35.7825      2.00000
     17     -35.7470      2.00000
     18     -35.7470      2.00000
     19     -35.7429      2.00000
     20     -35.7428      2.00000
     21     -35.7412      2.00000
     22     -35.7412      2.00000
     23     -35.7376      2.00000
     24     -35.7375      2.00000
     25     -35.7272      2.00000
     26     -35.7267      2.00000
     27     -35.7136      2.00000
     28     -35.7132      2.00000
     29     -35.7095      2.00000
     30     -35.7087      2.00000
     31     -18.3181      2.00000
     32     -18.2990      2.00000
     33     -18.2932      2.00000
     34     -18.2769      2.00000
     35     -18.2692      2.00000
     36     -18.2557      2.00000
     37     -18.2537      2.00000
     38     -18.2485      2.00000
     39     -18.2476      2.00000
     40     -18.2258      2.00000
     41     -18.2224      2.00000
     42     -18.1711      2.00000
     43     -18.1643      2.00000
     44     -18.1589      2.00000
     45     -18.1517      2.00000
     46     -18.1501      2.00000
     47     -18.0699      2.00000
     48     -18.0658      2.00000
     49     -17.5644      2.00000
     50     -17.4518      2.00000
     51     -17.4443      2.00000
     52     -17.3005      2.00000
     53     -17.2908      2.00000
     54     -17.2742      2.00000
     55     -17.2469      2.00000
     56     -17.2419      2.00000
     57     -17.2361      2.00000
     58     -17.2342      2.00000
     59     -17.2292      2.00000
     60     -17.2291      2.00000
     61     -17.2123      2.00000
     62     -17.1872      2.00000
     63     -17.1836      2.00000
     64     -17.1793      2.00000
     65     -17.1784      2.00000
     66     -17.1714      2.00000
     67     -17.1611      2.00000
     68     -17.1473      2.00000
     69     -17.1292      2.00000
     70     -17.1122      2.00000
     71     -17.1059      2.00000
     72     -17.1015      2.00000
     73     -17.0888      2.00000
     74     -17.0871      2.00000
     75     -17.0800      2.00000
     76     -17.0790      2.00000
     77     -17.0766      2.00000
     78     -17.0746      2.00000
     79     -17.0696      2.00000
     80     -17.0558      2.00000
     81     -17.0542      2.00000
     82     -17.0462      2.00000
     83     -17.0431      2.00000
     84     -17.0395      2.00000
     85     -17.0362      2.00000
     86     -17.0336      2.00000
     87     -17.0270      2.00000
     88     -17.0057      2.00000
     89     -16.9928      2.00000
     90     -16.9642      2.00000
     91     -16.9616      2.00000
     92     -16.9478      2.00000
     93     -16.9342      2.00000
     94     -16.9273      2.00000
     95     -16.9204      2.00000
     96     -16.9202      2.00000
     97     -16.9084      2.00000
     98     -16.8990      2.00000
     99     -16.8946      2.00000
    100     -16.8861      2.00000
    101     -16.8856      2.00000
    102     -16.8819      2.00000
    103     -16.8798      2.00000
    104     -16.8757      2.00000
    105     -16.8749      2.00000
    106     -16.8668      2.00000
    107     -16.8621      2.00000
    108     -16.8601      2.00000
    109     -16.8541      2.00000
    110     -16.8500      2.00000
    111     -16.8494      2.00000
    112     -16.8456      2.00000
    113     -16.8435      2.00000
    114     -16.8395      2.00000
    115     -16.8332      2.00000
    116     -16.8036      2.00000
    117     -16.8032      2.00000
    118     -16.7882      2.00000
    119     -16.7815      2.00000
    120     -16.7760      2.00000
    121     -16.7703      2.00000
    122     -16.7324      2.00000
    123     -16.7277      2.00000
    124     -16.7003      2.00000
    125     -16.6958      2.00000
    126     -16.6928      2.00000
    127     -16.6830      2.00000
    128     -16.6825      2.00000
    129     -16.6818      2.00000
    130     -16.6753      2.00000
    131     -16.6445      2.00000
    132     -16.6433      2.00000
    133     -16.6356      2.00000
    134     -16.6300      2.00000
    135     -16.6145      2.00000
    136     -16.6108      2.00000
    137     -16.5969      2.00000
    138     -16.5928      2.00000
    139     -15.5849      2.00000
    140     -15.4407      2.00000
    141     -15.4401      2.00000
    142     -15.4359      2.00000
    143     -15.4212      2.00000
    144     -15.3867      2.00000
    145     -15.3800      2.00000
    146     -15.3775      2.00000
    147     -15.3742      2.00000
    148     -15.3553      2.00000
    149     -15.3490      2.00000
    150     -15.3487      2.00000
    151     -15.3240      2.00000
    152     -15.3170      2.00000
    153     -15.3131      2.00000
    154     -15.3033      2.00000
    155     -15.2683      2.00000
    156     -15.2416      2.00000
    157     -15.2405      2.00000
    158     -15.2296      2.00000
    159     -15.2291      2.00000
    160     -15.2242      2.00000
    161     -15.2206      2.00000
    162     -15.2027      2.00000
    163     -15.2018      2.00000
    164     -15.1892      2.00000
    165     -15.1888      2.00000
    166     -15.1877      2.00000
    167     -15.1860      2.00000
    168     -15.1791      2.00000
    169     -15.1731      2.00000
    170     -15.1692      2.00000
    171     -15.1666      2.00000
    172     -15.1640      2.00000
    173     -15.1436      2.00000
    174     -15.1423      2.00000
    175     -15.1102      2.00000
    176     -15.1040      2.00000
    177     -15.0901      2.00000
    178     -15.0872      2.00000
    179     -15.0835      2.00000
    180     -15.0818      2.00000
    181     -15.0809      2.00000
    182     -15.0579      2.00000
    183     -15.0531      2.00000
    184     -15.0403      2.00000
    185     -15.0377      2.00000
    186     -15.0354      2.00000
    187     -15.0339      2.00000
    188     -15.0228      2.00000
    189     -15.0108      2.00000
    190     -14.9775      2.00000
    191     -14.9512      2.00000
    192     -14.9464      2.00000
    193     -14.9304      2.00000
    194     -14.8208      2.00000
    195     -14.7432      2.00000
    196     -14.7238      2.00000
    197     -14.6532      2.00000
    198     -14.6403      2.00000
    199      -5.3252      2.00000
    200      -5.1805      2.00000
    201      -5.1750      2.00000
    202      -4.9991      2.00000
    203      -4.9943      2.00000
    204      -4.9317      2.00000
    205      -4.9237      2.00000
    206      -4.9085      2.00000
    207      -4.9076      2.00000
    208      -4.9047      2.00000
    209      -4.8956      2.00000
    210      -4.8502      2.00000
    211      -4.8461      2.00000
    212      -4.8265      2.00000
    213      -4.8226      2.00000
    214      -4.8196      2.00000
    215      -4.8178      2.00000
    216      -4.8124      2.00000
    217      -3.3651      2.00000
    218      -3.1314      2.00000
    219      -3.0807      2.00000
    220      -3.0723      2.00000
    221      -3.0315      2.00000
    222      -3.0191      2.00000
    223      -3.0178      2.00000
    224      -3.0155      2.00000
    225      -3.0030      2.00000
    226      -2.9909      2.00000
    227      -2.9881      2.00000
    228      -2.9818      2.00000
    229      -2.9810      2.00000
    230      -2.9698      2.00000
    231      -2.9666      2.00000
    232      -2.9314      2.00000
    233      -2.9290      2.00000
    234      -2.9270      2.00000
    235      -2.8656      2.00000
    236      -2.8444      2.00000
    237      -2.8195      2.00000
    238      -2.7762      2.00000
    239      -2.7725      2.00000
    240      -2.7494      2.00000
    241      -2.7484      2.00000
    242      -2.7183      2.00000
    243      -2.6883      2.00000
    244      -2.6557      2.00000
    245      -2.6493      2.00000
    246      -2.6421      2.00000
    247      -2.6407      2.00000
    248      -2.6299      2.00000
    249      -2.6081      2.00000
    250      -2.6032      2.00000
    251      -2.5736      2.00000
    252      -2.5542      2.00000
    253      -2.5491      2.00000
    254      -2.5477      2.00000
    255      -2.5457      2.00000
    256      -2.5422      2.00000
    257      -2.4805      2.00000
    258      -2.4791      2.00000
    259      -2.4685      2.00000
    260      -2.4620      2.00000
    261      -2.4594      2.00000
    262      -2.4586      2.00000
    263      -2.4350      2.00000
    264      -2.4331      2.00000
    265      -2.4193      2.00000
    266      -2.4175      2.00000
    267      -2.4164      2.00000
    268      -2.4131      2.00000
    269      -2.4089      2.00000
    270      -2.3567      2.00000
    271      -2.3357      2.00000
    272      -2.3256      2.00000
    273      -2.3170      2.00000
    274      -2.1432      2.00000
    275      -1.8728      2.00000
    276      -1.7359      2.00000
    277      -1.1056      2.00000
    278      -1.0867      2.00000
    279      -1.0838      2.00000
    280      -1.0637      2.00000
    281      -1.0458      2.00000
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    512       9.6815      0.00000
    513       9.7006      0.00000
    514       9.7088      0.00000
    515       9.7490      0.00000
    516       9.7562      0.00000
    517       9.7582      0.00000
    518       9.7875      0.00000
    519       9.8080      0.00000
    520       9.8414      0.00000
    521       9.8442      0.00000
    522       9.8699      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
 12.379 -15.078   0.025  -0.066  -0.041  -0.032   0.083   0.051
-15.078  18.386  -0.032   0.084   0.052   0.041  -0.106  -0.066
  0.025  -0.032  -8.574   0.029   0.020  10.318  -0.038  -0.026
 -0.066   0.084   0.029  -8.650  -0.051  -0.038  10.419   0.068
 -0.041   0.052   0.020  -0.051  -8.598  -0.026   0.068  10.350
 -0.032   0.041  10.318  -0.038  -0.026 -12.268   0.052   0.035
  0.083  -0.106  -0.038  10.419   0.068   0.052 -12.404  -0.092
  0.051  -0.066  -0.026   0.068  10.350   0.035  -0.092 -12.312
 total augmentation occupancy for first ion, spin component:           1
  2.914   0.519  -0.095   0.250   0.157  -0.041   0.110   0.069
  0.519   0.137  -0.090   0.234   0.146  -0.022   0.061   0.038
 -0.095  -0.090   2.210  -0.043  -0.040   0.265  -0.041  -0.030
  0.250   0.234  -0.043   2.379   0.106  -0.040   0.379   0.077
  0.157   0.146  -0.040   0.106   2.251  -0.030   0.077   0.299
 -0.041  -0.022   0.265  -0.040  -0.030   0.036  -0.012  -0.008
  0.110   0.061  -0.041   0.379   0.077  -0.012   0.070   0.023
  0.069   0.038  -0.030   0.077   0.299  -0.008   0.023   0.047


------------------------ 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    0.44: real time    0.44
    STRESS:  cpu time    1.34: real time    1.34
    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  3158.96112  3158.96112  3158.96112
  Ewald  -16857.40615-16838.07246-15848.42071     3.76451    -5.07282   -90.10691
  Hartree  5608.67415  5620.35229  6059.44861     0.27217    -6.24437   -26.48241
  E(xc)   -4053.22800 -4053.25874 -4048.52097     0.02369    -0.02186    -0.26783
  Local   -2014.89996 -2049.24853 -3391.18546    -2.84546     9.63232    99.80327
  n-local -2180.25580 -2181.08221 -2195.64503     0.08403     0.37490    -0.66156
  augment  1164.02675  1164.38584  1163.98705    -0.11060     0.12988     1.09276
  Kinetic 15127.81262 15133.70978 15055.74031    -1.14381     1.00993    18.27177
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total     -46.31527   -44.25291   -45.63509     0.04452    -0.19203     1.64910
  in kB     -45.29045   -43.27373   -44.62533     0.04354    -0.18778     1.61261
  external pressure =      -44.40 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
 -----------------------------------------------------------------------------------------------
   0.860E+02 -.623E+00 0.101E+03   -.103E+03 0.110E+02 -.128E+03   0.167E+02 -.104E+02 0.269E+02   0.785E-04 0.310E-03 0.325E-03
   0.835E+02 -.133E+01 0.921E+02   -.987E+02 0.126E+02 -.120E+03   0.152E+02 -.113E+02 0.278E+02   -.350E-04 -.100E-03 -.628E-03
   0.931E+02 0.700E+01 0.113E+03   -.110E+03 0.262E+01 -.140E+03   0.172E+02 -.965E+01 0.270E+02   -.339E-04 0.115E-03 0.608E-03
   -.931E+02 -.699E+01 -.113E+03   0.110E+03 -.263E+01 0.140E+03   -.172E+02 0.965E+01 -.271E+02   0.411E-04 -.104E-03 -.524E-03
   -.835E+02 0.133E+01 -.921E+02   0.987E+02 -.126E+02 0.120E+03   -.152E+02 0.113E+02 -.278E+02   0.417E-04 0.103E-03 0.718E-03
   -.860E+02 0.608E+00 -.101E+03   0.103E+03 -.110E+02 0.128E+03   -.167E+02 0.104E+02 -.269E+02   -.823E-04 -.309E-03 -.493E-03
   -.452E+02 0.744E+02 0.100E+03   0.455E+02 -.945E+02 -.127E+03   -.309E+00 0.201E+02 0.271E+02   0.978E-04 0.468E-04 -.164E-03
   -.401E+02 0.754E+02 0.918E+02   0.384E+02 -.948E+02 -.119E+03   0.170E+01 0.194E+02 0.274E+02   -.570E-05 -.129E-04 -.560E-03
   -.517E+02 0.794E+02 0.110E+03   0.533E+02 -.999E+02 -.137E+03   -.165E+01 0.204E+02 0.266E+02   -.732E-05 -.674E-04 0.464E-03
   0.517E+02 -.794E+02 -.110E+03   -.533E+02 0.998E+02 0.137E+03   0.166E+01 -.204E+02 -.266E+02   -.688E-05 0.675E-04 -.381E-03
   0.401E+02 -.754E+02 -.918E+02   -.384E+02 0.948E+02 0.119E+03   -.170E+01 -.194E+02 -.274E+02   -.722E-05 0.130E-04 0.648E-03
   0.452E+02 -.744E+02 -.100E+03   -.455E+02 0.944E+02 0.127E+03   0.314E+00 -.201E+02 -.271E+02   -.100E-03 -.504E-04 -.218E-05
   -.427E+02 -.770E+02 0.994E+02   0.596E+02 0.863E+02 -.127E+03   -.169E+02 -.933E+01 0.277E+02   -.252E-03 -.301E-03 0.155E-03
   -.431E+02 -.714E+02 0.931E+02   0.602E+02 0.794E+02 -.121E+03   -.171E+02 -.795E+01 0.279E+02   -.213E-04 0.398E-04 -.667E-03
   -.418E+02 -.824E+02 0.112E+03   0.583E+02 0.930E+02 -.139E+03   -.165E+02 -.106E+02 0.272E+02   -.948E-04 -.799E-04 0.515E-03
   0.418E+02 0.824E+02 -.112E+03   -.583E+02 -.930E+02 0.139E+03   0.165E+02 0.106E+02 -.272E+02   0.100E-03 0.666E-04 -.429E-03
   0.431E+02 0.715E+02 -.931E+02   -.602E+02 -.794E+02 0.121E+03   0.171E+02 0.795E+01 -.279E+02   0.310E-04 -.457E-04 0.754E-03
   0.427E+02 0.771E+02 -.994E+02   -.596E+02 -.864E+02 0.127E+03   0.169E+02 0.933E+01 -.277E+02   0.255E-03 0.304E-03 -.325E-03
   -.885E+02 -.162E+01 0.965E+02   0.105E+03 -.852E+01 -.124E+03   -.166E+02 0.101E+02 0.273E+02   0.636E-04 -.202E-03 0.460E-03
   -.105E+03 -.728E+01 0.106E+03   0.123E+03 -.126E+01 -.132E+03   -.186E+02 0.853E+01 0.265E+02   -.339E-04 -.407E-04 0.238E-03
   -.898E+02 -.348E+01 0.106E+03   0.107E+03 -.582E+01 -.133E+03   -.176E+02 0.926E+01 0.270E+02   -.953E-04 -.950E-04 -.623E-03
   0.898E+02 0.347E+01 -.106E+03   -.107E+03 0.583E+01 0.133E+03   0.176E+02 -.925E+01 -.270E+02   0.982E-04 0.987E-04 0.560E-03
   0.105E+03 0.726E+01 -.106E+03   -.123E+03 0.127E+01 0.132E+03   0.186E+02 -.853E+01 -.265E+02   0.340E-04 0.397E-04 -.167E-03
   0.885E+02 0.165E+01 -.966E+02   -.105E+03 0.850E+01 0.124E+03   0.166E+02 -.101E+02 -.273E+02   -.596E-04 0.214E-03 -.474E-03
   0.438E+02 -.724E+02 0.916E+02   -.422E+02 0.914E+02 -.119E+03   -.162E+01 -.191E+02 0.272E+02   -.911E-04 0.485E-04 0.588E-03
   0.589E+02 -.847E+02 0.106E+03   -.600E+02 0.105E+03 -.133E+03   0.102E+01 -.199E+02 0.268E+02   0.197E-05 0.429E-04 0.166E-03
   0.486E+02 -.751E+02 0.109E+03   -.481E+02 0.943E+02 -.137E+03   -.525E+00 -.192E+02 0.273E+02   -.149E-03 0.115E-03 -.845E-03
   -.486E+02 0.751E+02 -.109E+03   0.481E+02 -.943E+02 0.137E+03   0.524E+00 0.192E+02 -.273E+02   0.137E-03 -.113E-03 0.780E-03
   -.589E+02 0.848E+02 -.106E+03   0.600E+02 -.105E+03 0.133E+03   -.103E+01 0.199E+02 -.268E+02   -.486E-05 -.435E-04 -.951E-04
   -.438E+02 0.724E+02 -.916E+02   0.422E+02 -.914E+02 0.119E+03   0.162E+01 0.191E+02 -.272E+02   0.772E-04 -.513E-04 -.602E-03
   0.466E+02 0.754E+02 0.894E+02   -.644E+02 -.844E+02 -.116E+03   0.178E+02 0.894E+01 0.267E+02   0.165E-03 0.145E-03 0.462E-03
   0.462E+02 0.953E+02 0.105E+03   -.632E+02 -.107E+03 -.131E+03   0.170E+02 0.114E+02 0.265E+02   0.112E-03 0.162E-04 0.258E-03
   0.436E+02 0.820E+02 0.107E+03   -.605E+02 -.929E+02 -.134E+03   0.169E+02 0.109E+02 0.269E+02   0.146E-03 0.667E-04 -.745E-03
   -.436E+02 -.820E+02 -.107E+03   0.605E+02 0.929E+02 0.134E+03   -.169E+02 -.109E+02 -.269E+02   -.138E-03 -.723E-04 0.682E-03
   -.462E+02 -.953E+02 -.105E+03   0.632E+02 0.107E+03 0.131E+03   -.170E+02 -.114E+02 -.265E+02   -.109E-03 -.158E-04 -.183E-03
   -.466E+02 -.755E+02 -.894E+02   0.644E+02 0.844E+02 0.116E+03   -.178E+02 -.894E+01 -.267E+02   -.159E-03 -.155E-03 -.479E-03
   -.606E+02 -.296E+02 -.210E+01   0.863E+02 0.493E+02 0.229E+01   -.257E+02 -.197E+02 -.193E+00   0.350E-03 0.197E-03 0.515E-03
   -.644E+02 -.219E+02 -.433E+01   0.903E+02 0.407E+02 0.371E+01   -.259E+02 -.188E+02 0.612E+00   0.958E-04 0.784E-04 -.530E-03
   -.649E+02 -.263E+02 0.761E+01   0.906E+02 0.460E+02 -.753E+01   -.257E+02 -.196E+02 -.358E-01   0.685E-04 -.150E-03 -.336E-05
   0.649E+02 0.263E+02 -.765E+01   -.906E+02 -.460E+02 0.757E+01   0.257E+02 0.196E+02 0.326E-01   -.771E-04 0.144E-03 0.485E-04
   0.644E+02 0.219E+02 0.436E+01   -.903E+02 -.407E+02 -.375E+01   0.259E+02 0.188E+02 -.610E+00   -.106E-03 -.844E-04 0.619E-03
   0.606E+02 0.296E+02 0.209E+01   -.863E+02 -.493E+02 -.228E+01   0.257E+02 0.197E+02 0.194E+00   -.358E-03 -.204E-03 -.649E-03
   0.547E+02 -.441E+02 -.539E+01   -.845E+02 0.564E+02 0.568E+01   0.297E+02 -.123E+02 -.298E+00   0.864E-04 -.177E-03 0.477E-03
   0.508E+02 -.457E+02 -.991E+01   -.800E+02 0.585E+02 0.993E+01   0.292E+02 -.128E+02 -.187E-01   0.421E-04 0.141E-04 -.517E-03
   0.565E+02 -.400E+02 0.585E+01   -.864E+02 0.527E+02 -.525E+01   0.298E+02 -.127E+02 -.608E+00   0.758E-04 -.204E-03 0.199E-04
   -.566E+02 0.400E+02 -.586E+01   0.864E+02 -.527E+02 0.526E+01   -.298E+02 0.127E+02 0.605E+00   -.548E-04 0.198E-03 0.238E-04
   -.508E+02 0.457E+02 0.995E+01   0.800E+02 -.585E+02 -.997E+01   -.292E+02 0.128E+02 0.221E-01   -.299E-04 -.131E-04 0.606E-03
   -.547E+02 0.442E+02 0.536E+01   0.845E+02 -.564E+02 -.566E+01   -.297E+02 0.123E+02 0.296E+00   -.745E-04 0.182E-03 -.612E-03
   0.603E+01 0.680E+02 -.216E+00   -.200E+01 -.100E+03 -.557E-01   -.403E+01 0.320E+02 0.266E+00   0.556E-04 0.443E-04 0.668E-03
   0.129E+02 0.672E+02 -.568E+01   -.941E+01 -.989E+02 0.506E+01   -.351E+01 0.318E+02 0.616E+00   0.313E-04 0.208E-04 -.582E-03
   0.104E+02 0.674E+02 0.109E+02   -.653E+01 -.994E+02 -.113E+02   -.391E+01 0.320E+02 0.308E+00   -.336E-04 0.772E-04 0.155E-04
   -.104E+02 -.674E+02 -.109E+02   0.649E+01 0.995E+02 0.113E+02   0.391E+01 -.320E+02 -.307E+00   0.293E-04 -.638E-04 0.299E-04
   -.129E+02 -.672E+02 0.570E+01   0.940E+01 0.989E+02 -.508E+01   0.351E+01 -.318E+02 -.616E+00   -.389E-04 -.819E-05 0.668E-03
   -.604E+01 -.680E+02 0.215E+00   0.201E+01 0.100E+03 0.576E-01   0.402E+01 -.320E+02 -.267E+00   -.651E-04 -.377E-04 -.801E-03
   -.865E+02 0.132E+02 -.245E+01   0.115E+03 0.152E+01 0.276E+01   -.284E+02 -.148E+02 -.343E+00   -.209E-03 -.742E-04 0.453E-03
   -.874E+02 0.121E+02 -.156E+02   0.116E+03 0.258E+01 0.177E+02   -.286E+02 -.146E+02 -.208E+01   -.755E-04 -.837E-04 -.431E-03
   -.867E+02 0.123E+02 0.100E+02   0.115E+03 0.264E+01 -.103E+02   -.285E+02 -.149E+02 0.226E+00   -.311E-04 0.917E-04 -.263E-05
   0.867E+02 -.122E+02 -.998E+01   -.115E+03 -.265E+01 0.102E+02   0.285E+02 0.149E+02 -.217E+00   0.269E-04 -.743E-04 0.484E-04
   0.874E+02 -.121E+02 0.156E+02   -.116E+03 -.255E+01 -.177E+02   0.286E+02 0.146E+02 0.207E+01   0.723E-04 0.873E-04 0.502E-03
   0.865E+02 -.132E+02 0.239E+01   -.115E+03 -.150E+01 -.269E+01   0.284E+02 0.148E+02 0.329E+00   0.211E-03 0.814E-04 -.571E-03
   0.343E+02 -.767E+02 0.140E+01   -.615E+02 0.933E+02 -.202E+01   0.273E+02 -.166E+02 0.624E+00   -.281E-03 0.113E-03 0.583E-03
   0.335E+02 -.831E+02 -.819E+01   -.605E+02 0.101E+03 0.920E+01   0.270E+02 -.176E+02 -.101E+01   -.774E-04 0.546E-04 -.507E-03
   0.327E+02 -.786E+02 0.150E+02   -.599E+02 0.955E+02 -.166E+02   0.272E+02 -.169E+02 0.170E+01   -.695E-04 -.553E-04 -.181E-05
   -.327E+02 0.786E+02 -.150E+02   0.599E+02 -.954E+02 0.166E+02   -.272E+02 0.169E+02 -.170E+01   0.483E-04 0.518E-04 0.478E-04
   -.335E+02 0.831E+02 0.822E+01   0.605E+02 -.101E+03 -.922E+01   -.270E+02 0.176E+02 0.100E+01   0.717E-04 -.557E-04 0.579E-03
   -.343E+02 0.766E+02 -.139E+01   0.616E+02 -.933E+02 0.201E+01   -.273E+02 0.166E+02 -.624E+00   0.274E-03 -.113E-03 -.702E-03
   0.452E+02 0.659E+02 -.878E+01   -.459E+02 -.976E+02 0.987E+01   0.780E+00 0.318E+02 -.110E+01   -.140E-03 0.160E-03 0.403E-03
   0.541E+02 0.709E+02 -.146E+02   -.557E+02 -.103E+03 0.164E+02   0.161E+01 0.322E+02 -.180E+01   -.511E-04 0.569E-04 -.430E-03
   0.537E+02 0.671E+02 0.716E+01   -.551E+02 -.992E+02 -.746E+01   0.137E+01 0.320E+02 0.307E+00   -.791E-04 -.546E-04 0.104E-03
   -.537E+02 -.671E+02 -.714E+01   0.551E+02 0.991E+02 0.745E+01   -.137E+01 -.320E+02 -.307E+00   0.948E-04 0.535E-04 -.594E-04
   -.541E+02 -.709E+02 0.146E+02   0.557E+02 0.103E+03 -.164E+02   -.161E+01 -.322E+02 0.180E+01   0.596E-04 -.600E-04 0.504E-03
   -.452E+02 -.659E+02 0.875E+01   0.459E+02 0.976E+02 -.984E+01   -.773E+00 -.317E+02 0.110E+01   0.147E-03 -.164E-03 -.518E-03
   0.204E+02 -.104E+00 -.460E+02   -.320E+02 -.129E+01 0.778E+02   0.115E+02 0.143E+01 -.317E+02   0.870E-04 -.139E-03 0.606E-03
   0.222E+00 0.190E+00 -.487E+02   -.863E-01 -.282E+00 0.814E+02   -.130E+00 0.906E-01 -.326E+02   0.358E-04 -.781E-04 -.553E-03
   -.605E+00 -.103E+01 0.361E+02   0.998E+00 0.119E+01 -.684E+02   -.414E+00 -.153E+00 0.323E+02   -.103E-03 0.211E-03 -.134E-03
   0.603E+00 0.103E+01 -.361E+02   -.991E+00 -.119E+01 0.685E+02   0.409E+00 0.151E+00 -.323E+02   0.103E-03 -.216E-03 0.165E-03
   -.224E+00 -.190E+00 0.488E+02   0.856E-01 0.282E+00 -.814E+02   0.132E+00 -.918E-01 0.326E+02   -.342E-04 0.738E-04 0.626E-03
   -.205E+02 0.109E+00 0.460E+02   0.321E+02 0.129E+01 -.777E+02   -.116E+02 -.144E+01 0.317E+02   -.890E-04 0.135E-03 -.728E-03
   0.104E+03 0.504E+02 -.442E+01   -.102E+03 -.506E+02 0.489E+01   -.208E+01 0.173E+00 -.470E+00   0.328E-03 0.396E-03 0.649E-03
   0.111E+03 0.514E+02 -.253E+02   -.109E+03 -.524E+02 0.252E+02   -.189E+01 0.102E+01 0.115E+00   0.125E-03 0.206E-04 -.741E-03
   0.108E+03 0.476E+02 0.169E+02   -.106E+03 -.483E+02 -.168E+02   -.197E+01 0.660E+00 -.151E+00   0.674E-04 0.156E-04 0.185E-03
   -.108E+03 -.476E+02 -.169E+02   0.106E+03 0.483E+02 0.168E+02   0.197E+01 -.659E+00 0.152E+00   -.439E-04 -.299E-04 -.113E-03
   -.111E+03 -.514E+02 0.253E+02   0.109E+03 0.524E+02 -.252E+02   0.189E+01 -.102E+01 -.114E+00   -.113E-03 -.304E-04 0.891E-03
   -.104E+03 -.505E+02 0.442E+01   0.102E+03 0.507E+02 -.489E+01   0.208E+01 -.170E+00 0.471E+00   -.322E-03 -.414E-03 -.865E-03
   -.926E+02 0.707E+02 -.121E+02   0.921E+02 -.686E+02 0.119E+02   0.556E+00 -.212E+01 0.207E+00   -.156E-03 -.578E-03 0.834E-03
   -.992E+02 0.713E+02 -.245E+02   0.992E+02 -.691E+02 0.244E+02   0.362E-01 -.217E+01 0.127E+00   -.504E-04 -.223E-03 -.708E-03
   -.964E+02 0.649E+02 0.187E+02   0.960E+02 -.629E+02 -.186E+02   0.441E+00 -.199E+01 -.945E-01   0.182E-03 0.102E-03 0.577E-04
   0.964E+02 -.649E+02 -.187E+02   -.960E+02 0.629E+02 0.186E+02   -.441E+00 0.199E+01 0.956E-01   -.175E-03 -.896E-04 0.157E-04
   0.992E+02 -.713E+02 0.245E+02   -.992E+02 0.692E+02 -.244E+02   -.356E-01 0.217E+01 -.127E+00   0.494E-04 0.230E-03 0.853E-03
   0.926E+02 -.707E+02 0.121E+02   -.921E+02 0.686E+02 -.119E+02   -.558E+00 0.212E+01 -.211E+00   0.165E-03 0.590E-03 -.106E-02
   -.839E+01 -.106E+03 -.676E+01   0.696E+01 0.105E+03 0.712E+01   0.141E+01 0.146E+01 -.359E+00   -.295E-03 -.303E-05 0.125E-02
   -.101E+02 -.120E+03 -.256E+02   0.829E+01 0.119E+03 0.254E+02   0.182E+01 0.113E+01 0.236E+00   -.531E-04 0.927E-04 -.961E-03
   -.115E+02 -.116E+03 0.166E+02   0.995E+01 0.115E+03 -.165E+02   0.155E+01 0.134E+01 -.368E-01   -.149E-03 -.507E-04 -.109E-03
   0.115E+02 0.116E+03 -.166E+02   -.998E+01 -.115E+03 0.166E+02   -.155E+01 -.134E+01 0.357E-01   0.122E-03 0.440E-04 0.181E-03
   0.101E+02 0.120E+03 0.256E+02   -.830E+01 -.119E+03 -.254E+02   -.182E+01 -.113E+01 -.235E+00   0.482E-04 -.989E-04 0.110E-02
   0.840E+01 0.106E+03 0.675E+01   -.697E+01 -.105E+03 -.710E+01   -.141E+01 -.146E+01 0.361E+00   0.282E-03 0.592E-05 -.147E-02
   0.376E+01 0.662E+00 -.683E+02   -.374E+01 -.685E+00 0.684E+02   -.289E-01 0.148E-01 -.627E-01   0.489E-04 0.815E-04 -.958E-03
   0.172E+01 0.222E+01 -.313E+02   -.166E+01 -.222E+01 0.318E+02   -.607E-01 -.202E-01 -.471E+00   0.143E-03 -.595E-04 0.101E-02
   0.342E+01 -.135E+01 -.510E+02   -.341E+01 0.133E+01 0.512E+02   -.457E-01 -.108E-01 -.203E+00   0.632E-03 -.235E-03 0.362E-05
   -.174E+01 -.226E+01 0.314E+02   0.168E+01 0.226E+01 -.318E+02   0.612E-01 0.212E-01 0.471E+00   -.141E-03 0.605E-04 -.863E-03
   -.374E+01 -.621E+00 0.684E+02   0.373E+01 0.645E+00 -.684E+02   0.278E-01 -.150E-01 0.614E-01   -.550E-04 -.713E-04 0.112E-02
   -.341E+01 0.135E+01 0.510E+02   0.339E+01 -.133E+01 -.512E+02   0.460E-01 0.105E-01 0.204E+00   -.633E-03 0.237E-03 -.315E-03
   0.134E+00 -.445E+01 -.594E+02   -.149E+00 0.433E+01 0.598E+02   0.246E-02 0.139E+00 -.314E+00   -.585E-04 0.400E-03 0.889E-03
   0.171E+01 0.262E+01 -.495E+02   -.169E+01 -.258E+01 0.495E+02   -.136E-01 -.406E-01 0.311E-01   -.210E-03 -.553E-04 0.179E-03
   0.923E+00 -.181E+01 -.438E+02   -.874E+00 0.169E+01 0.440E+02   -.315E-01 0.157E+00 -.182E+00   -.242E-03 -.189E-07 -.105E-02
   -.966E+00 0.180E+01 0.438E+02   0.916E+00 -.168E+01 -.440E+02   0.323E-01 -.157E+00 0.182E+00   0.233E-03 0.643E-05 0.975E-03
   -.171E+01 -.261E+01 0.495E+02   0.170E+01 0.257E+01 -.495E+02   0.130E-01 0.409E-01 -.309E-01   0.207E-03 0.595E-04 -.351E-04
   -.721E-01 0.449E+01 0.594E+02   0.880E-01 -.437E+01 -.597E+02   -.310E-02 -.140E+00 0.315E+00   0.607E-04 -.400E-03 -.950E-03
   0.678E+01 0.395E+02 -.119E+01   -.790E+01 -.389E+02 0.143E+01   0.113E+01 -.589E+00 -.225E+00   0.154E-04 0.663E-04 0.589E-03
   0.875E+01 0.396E+02 -.805E+01   -.984E+01 -.388E+02 0.793E+01   0.111E+01 -.814E+00 0.118E+00   0.125E-04 -.402E-04 -.401E-03
   0.113E+02 0.419E+02 0.871E+01   -.122E+02 -.413E+02 -.843E+01   0.954E+00 -.698E+00 -.265E+00   -.118E-03 0.521E-04 0.163E-03
   -.113E+02 -.419E+02 -.870E+01   0.123E+02 0.412E+02 0.842E+01   -.950E+00 0.689E+00 0.264E+00   0.117E-03 -.376E-04 -.129E-03
   -.872E+01 -.396E+02 0.806E+01   0.981E+01 0.388E+02 -.795E+01   -.111E+01 0.813E+00 -.120E+00   -.137E-04 0.422E-04 0.462E-03
   -.679E+01 -.395E+02 0.120E+01   0.791E+01 0.389E+02 -.143E+01   -.113E+01 0.585E+00 0.222E+00   -.160E-04 -.621E-04 -.684E-03
   -.392E+02 -.129E+02 -.109E+01   0.392E+02 0.117E+02 0.101E+01   0.279E-01 0.124E+01 0.660E-01   0.157E-03 -.510E-04 0.340E-03
   -.399E+02 -.125E+02 -.590E+01   0.397E+02 0.112E+02 0.579E+01   0.192E+00 0.136E+01 0.107E+00   0.186E-06 0.152E-04 -.378E-03
   -.407E+02 -.124E+02 0.887E+01   0.407E+02 0.112E+02 -.893E+01   0.733E-01 0.122E+01 0.254E-01   -.226E-04 0.128E-04 -.154E-03
   0.407E+02 0.124E+02 -.890E+01   -.406E+02 -.112E+02 0.896E+01   -.675E-01 -.122E+01 -.233E-01   0.886E-05 -.170E-04 0.189E-03
   0.399E+02 0.125E+02 0.593E+01   -.397E+02 -.112E+02 -.582E+01   -.193E+00 -.136E+01 -.111E+00   -.870E-05 -.160E-04 0.439E-03
   0.392E+02 0.129E+02 0.107E+01   -.392E+02 -.116E+02 -.994E+00   -.265E-01 -.123E+01 -.636E-01   -.161E-03 0.479E-04 -.438E-03
   0.275E+02 -.294E+02 -.439E+01   -.264E+02 0.302E+02 0.420E+01   -.107E+01 -.767E+00 0.148E+00   -.117E-03 -.170E-03 0.320E-03
   0.299E+02 -.284E+02 -.793E+01   -.286E+02 0.289E+02 0.769E+01   -.129E+01 -.555E+00 0.243E+00   -.354E-04 0.461E-04 -.397E-03
   0.309E+02 -.279E+02 0.830E+01   -.300E+02 0.286E+02 -.831E+01   -.102E+01 -.588E+00 0.576E-02   -.737E-04 -.944E-04 -.222E-04
   -.309E+02 0.279E+02 -.828E+01   0.299E+02 -.285E+02 0.829E+01   0.101E+01 0.591E+00 -.911E-02   0.865E-04 0.881E-04 0.544E-04
   -.299E+02 0.284E+02 0.794E+01   0.286E+02 -.289E+02 -.771E+01   0.129E+01 0.552E+00 -.243E+00   0.411E-04 -.483E-04 0.462E-03
   -.275E+02 0.294E+02 0.438E+01   0.264E+02 -.302E+02 -.419E+01   0.107E+01 0.771E+00 -.145E+00   0.120E-03 0.170E-03 -.416E-03
   -.560E+00 -.826E-01 0.721E+02   0.685E+00 0.120E+00 -.799E+02   -.111E+00 -.342E-01 0.783E+01   0.132E-04 -.447E-04 0.124E-03
   -.267E+00 0.166E+00 -.706E+02   0.288E+00 -.185E+00 0.785E+02   -.233E-01 0.209E-01 -.789E+01   -.124E-04 0.186E-04 0.119E-03
   0.194E+02 0.223E+01 -.661E+02   -.222E+02 -.257E+01 0.734E+02   0.278E+01 0.326E+00 -.726E+01   -.409E-05 -.223E-05 -.668E-04
   -.193E+02 -.223E+01 0.662E+02   0.221E+02 0.256E+01 -.734E+02   -.277E+01 -.325E+00 0.726E+01   0.341E-05 0.103E-05 0.399E-04
   0.266E+00 -.164E+00 0.706E+02   -.286E+00 0.183E+00 -.785E+02   0.228E-01 -.208E-01 0.789E+01   0.126E-04 -.195E-04 -.103E-03
   0.568E+00 0.862E-01 -.721E+02   -.694E+00 -.124E+00 0.799E+02   0.112E+00 0.347E-01 -.783E+01   -.129E-04 0.438E-04 -.130E-03
 -----------------------------------------------------------------------------------------------
   0.234E-01 -.345E-02 0.292E-01   0.523E-12 0.429E-12 0.369E-12   -.241E-01 0.322E-02 -.278E-01   -.277E-04 0.106E-04 -.412E-04
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      2.86973      0.71574      0.46406         0.009112      0.004438     -0.010421
      2.95634      0.75231      7.34949        -0.000617     -0.001427      0.008408
      2.86862      0.70155     14.29960         0.014159     -0.028952      0.012468
      1.90856      7.57076      6.43519        -0.013389      0.027850     -0.014369
      1.82172      7.52030     13.38498         0.000290      0.001109     -0.006550
      1.90777      7.55682     20.27034        -0.008278     -0.004234      0.010569
      7.53654      2.10908      0.47830         0.002324      0.041725      0.001413
      7.44267      2.16276      7.37005        -0.000666      0.005427     -0.001621
      7.59225      2.09471     14.32653        -0.006744     -0.026475     -0.014325
     -2.81464      6.17774      6.40811         0.008419      0.026849      0.013358
     -2.66493      6.10972     13.36450        -0.000090     -0.004468      0.002953
     -2.75959      6.16351     20.25621        -0.002196     -0.043151     -0.003356
      3.93196      5.39942      0.46133         0.015147     -0.029520      0.019203
      3.93196      5.34782      7.36344         0.006934     -0.005659      0.001934
      3.93205      5.46849     14.30679         0.029882     -0.019350     -0.000354
      0.84566      2.80377      6.42776        -0.030764      0.018974      0.000361
      0.84573      2.92464     13.37114        -0.006427      0.004946     -0.000957
      0.84527      2.87299     20.27317        -0.013258      0.030606     -0.020437
      1.87255      7.56320      3.92827         0.020199     -0.026882     -0.014334
      2.00071      7.63114     10.89163         0.000026     -0.000069      0.005472
      1.93339      7.59587     17.77016        -0.056109     -0.048123     -0.032413
      2.84348      0.67617      2.96420         0.054996      0.048960      0.033259
      2.77689      0.64119      9.84292        -0.000454      0.000290     -0.006363
      2.90522      0.70935     16.80630        -0.020400      0.026213      0.017609
     -2.67291      6.09676      3.91217        -0.006685     -0.026849      0.016963
     -2.77504      6.15743     10.86701         0.002272      0.002929     -0.005149
     -2.71721      6.13619     17.75442        -0.052979      0.020458     -0.050565
      7.49438      2.13629      2.98007         0.052260     -0.020108      0.051355
      7.55311      2.11499      9.86751        -0.002915     -0.003413      0.005968
      7.45027      2.17562     16.82235         0.007933      0.027483     -0.015917
      0.80650      2.87623      3.92880        -0.000334      0.028378      0.028086
      0.82004      2.75941     10.87337        -0.004133      0.001616      0.005081
      0.82288      2.78690     17.76651        -0.039919      0.007165     -0.002435
      3.95451      5.48551      2.96810         0.040924     -0.006625      0.001642
      3.95767      5.51325      9.86123         0.005036     -0.002189     -0.004642
      3.97085      5.39592     16.80572         0.000714     -0.028037     -0.027428
     -0.84600      4.02324      1.72944        -0.013695      0.028388     -0.005895
     -0.83813      4.02041      8.61859        -0.001682     -0.000566     -0.003657
     -0.85172      4.04120     15.55966        -0.004697     -0.000574      0.047246
      5.62933      4.23135      5.17504         0.003273     -0.001025     -0.047287
      5.61601      4.25204     12.11592         0.000911      0.000481      0.003499
      5.62349      4.24902     19.00505         0.011127     -0.029215      0.006093
      1.70863      5.50626      1.73999        -0.053633      0.008494     -0.002579
      1.71048      5.53106      8.64548        -0.010845      0.004843     -0.002998
      1.71361      5.52151     15.58126        -0.023725     -0.005874     -0.008458
      3.06387      2.75085      5.15315         0.025882      0.004994      0.007819
      3.06730      2.74140     12.08910         0.010659     -0.005197      0.003238
      3.06871      2.76620     18.99462         0.056257     -0.008292      0.002649
     -0.86699      6.98799      1.70611         0.003483     -0.001268     -0.005646
     -0.87750      6.98335      8.60726         0.002391     -0.009680     -0.002338
     -0.84794      6.99544     15.54344        -0.008019      0.027699     -0.017626
      5.62545      1.27683      5.19113         0.008287     -0.023242      0.017729
      5.65526      1.28909     12.12728        -0.003343      0.010366      0.002036
      5.64434      1.28438     19.02836        -0.003647      0.002620      0.004808
      5.01861      1.02710      1.73551        -0.059441     -0.050663     -0.033974
      5.02256      1.01467      8.73438         0.001547      0.007017      0.000806
      5.03825      1.03580     15.53467        -0.000687     -0.007727     -0.037524
     -0.26078      7.23673      5.19952         0.001533      0.005956      0.037907
     -0.24483      7.25768     12.00046        -0.000744     -0.005718     -0.000588
     -0.24146      7.24531     18.99948         0.061220      0.051902      0.032950
      6.14793      3.81859      1.69793        -0.005830      0.015380      0.004412
      6.15185      3.85434      8.69213         0.003169     -0.005138     -0.003513
      6.14859      3.82687     15.46884        -0.033518      0.004334      0.049913
     -1.37102      4.44544      5.26563         0.032198     -0.001470     -0.049452
     -1.37399      4.41814     12.04263        -0.003209      0.004611      0.003499
     -1.37062      4.45414     19.03664         0.006696     -0.016215     -0.004407
      3.16986      3.40385      1.78153         0.053852      0.049624     -0.014448
      3.14529      3.40313      8.73002         0.003740      0.009572     -0.000606
      3.15616      3.40142     15.53048         0.020144     -0.005808      0.002889
      1.62132      4.87086      5.20396        -0.020590      0.005531     -0.003520
      1.63249      4.86934     12.00470        -0.002738     -0.009018      0.000940
      1.60745      4.86867     18.95311        -0.052990     -0.051524      0.014136
      0.04470     -0.00812      1.61428        -0.039495      0.042885      0.033413
      9.54390      0.00365      8.26726         0.005978     -0.001151     -0.007322
     -4.76030      8.26217     15.79468        -0.021538      0.010301      0.027455
      9.53776      0.01015      4.94010         0.021479     -0.010246     -0.025654
     -4.76613      8.26881     12.46710        -0.005944      0.001148      0.008587
     -0.04379      0.00826     19.12003         0.038968     -0.043299     -0.032452
      1.20586      2.13264      1.76692        -0.026507     -0.011666     -0.006519
      1.18281      2.04422      8.64495        -0.006184      0.002884      0.003683
      1.20147      2.06780     15.53804        -0.028404      0.010555      0.003597
      3.57595      6.20451      5.19655         0.028681     -0.010809     -0.003443
      3.59497      6.22825     12.08962         0.005455     -0.002513     -0.003692
      3.57146      6.13954     18.96753         0.026720      0.011932      0.006078
      7.17295      0.00227      1.74235         0.006014     -0.024224     -0.001430
      7.18545      0.00711      8.65428         0.004500      0.001195     -0.003588
      2.39160      8.26320     15.55251        -0.000531      0.013290     -0.016129
      2.38590      0.00926      5.18212         0.000741     -0.012940      0.015618
     -2.40765      8.26536     12.08023        -0.004655     -0.001522      0.004267
      2.38022     -0.00226     18.99233        -0.005978      0.024192      0.001066
     -3.55612      6.16543      1.75693        -0.020162     -0.045507     -0.004910
      5.95160      6.23296      8.64246         0.000186     -0.003178      0.000546
     -3.56798      6.18769     15.53297        -0.004916      0.006375      0.018721
      8.34548      2.08472      5.20153         0.004970     -0.006553     -0.018623
     -1.17384      2.03951     12.09213        -0.000173      0.003440     -0.000378
     -1.21879      2.10725     18.97763         0.020550      0.046521      0.004609
      0.02992      5.52300      6.92706        -0.014223     -0.008741      0.008082
      0.02309      5.51989     13.81151        -0.006331     -0.015312      0.005412
      0.03485      5.52159      0.00774        -0.030363     -0.037424      0.011573
      4.75456      2.75248      6.92315         0.006373      0.015103     -0.006023
      4.74779      2.74957     13.80742         0.014532      0.008505     -0.007736
      4.74254      2.75073     20.72687         0.030232      0.037359     -0.011419
      4.80681      2.73720      3.47282        -0.013065      0.015931      0.012561
      4.80029      2.76587     10.40342         0.002870      0.000067      0.002868
      4.79383      2.74499     17.27521         0.017579      0.034694      0.007751
     -0.01659      5.52730      3.45929        -0.016977     -0.034543     -0.008199
     -0.02247      5.50663     10.33120        -0.002834     -0.000347     -0.003052
     -0.02920      5.53550     17.26174         0.012820     -0.016237     -0.011764
      3.66240      0.24589      1.71804         0.011548      0.016871      0.018674
      3.66699      0.24443      8.63402         0.017974      0.000326      0.005411
      3.68595      0.25329     15.54478        -0.024009     -0.022405      0.018981
      1.09164      8.01907      5.18977         0.021773      0.021560     -0.020698
      1.11074      8.02801     12.10060        -0.016796     -0.001509     -0.006496
      1.11481      8.02652     19.01647        -0.011758     -0.019978     -0.017865
      7.50523      3.04441      1.71712        -0.001163     -0.033177     -0.013066
      7.49626      3.06059      8.63546        -0.000912     -0.007967      0.000300
      7.50482      3.05517     15.54202         0.019437      0.017567     -0.036693
     -2.72720      5.21734      5.19259        -0.019989     -0.020020      0.036647
     -2.71841      5.21189     12.09915         0.002206      0.007643     -0.002879
     -2.72801      5.22810     19.01739         0.003155      0.035629      0.014283
      3.16134      4.96800      1.73812        -0.014105      0.018484     -0.045036
      3.15419      4.96377      8.65047        -0.010820      0.004578      0.003934
      3.15783      4.96319     15.55456        -0.028284      0.037552     -0.003176
      1.61965      3.30905      5.17986         0.027161     -0.035809      0.003863
      1.62360      3.30871     12.08420         0.008748     -0.003999     -0.005565
      1.61610      3.30448     18.99644         0.007455     -0.019118      0.046898
     -0.00136      0.01477      3.95979         0.013600      0.002928      0.029530
     -4.76278      8.26602     13.44538        -0.002587      0.001241     -0.007742
      9.16585     -0.03292     20.03393        -0.049125     -0.011198     -0.005719
      0.38579      0.03289      0.69986         0.049599      0.011167      0.004933
      9.54060      0.00642      7.28900         0.002476     -0.001185      0.006790
     -4.77348      8.25749     16.77503        -0.013554     -0.002824     -0.031385
 -----------------------------------------------------------------------------------
    total drift:                               -0.000773     -0.000216      0.001364


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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -934.59074893 eV

  energy  without entropy=     -934.59074893  energy(sigma->0) =     -934.59074893
 
 d Force = 0.3537440E-02[ 0.186E-02, 0.522E-02]  d Energy = 0.3588253E-02-0.508E-04
 d Force =-0.2531261E+00[-0.261E+00,-0.246E+00]  d Ewald  =-0.2531181E+00-0.793E-05


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


    POTLOK:  cpu time    0.04: real time    0.04


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


 stress matrix after NEB project (eV)
    -46.31527      0.04452      1.64910
      0.04452    -44.25291     -0.19203
      1.64910     -0.19203    -45.63509
  FORCES: max atom, RMS     0.086761    0.035768
  FORCE total and by dimension    0.410938    0.061220
  Stress total and by dimension   78.686105   46.315270
 Conjugate gradient step on ions:
 trial-energy change:   -0.003588  1 .order   -0.003537   -0.005217   -0.001858
  (g-gl).g = 0.449E-02      g.g   = 0.459E-02  gl.gl    = 0.629E-02
 g(Force)  = 0.459E-02   g(Stress)= 0.000E+00 ortho     =-0.924E-04
 gamma     =   0.71361
 trial     =   1.15209
 opt step  =   1.71355  (harmonic =   1.78935) maximal distance =0.00737740
 next E    =  -934.591208   (d E  =  -0.00405)


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


    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   :      61328.62 KBytes
  max/ min on nodes  :       5748.80       4785.94

    ORTHCH:  cpu time    0.25: real time    0.25
     LOOP+:  cpu time   14.02: real time   14.09


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


    POTLOK:  cpu time    0.03: real time    0.03
    SETDIJ:  cpu time    0.01: real time    0.01
     EDDAV:  cpu time    1.76: real time    1.77
       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    1.84: real time    1.86

 eigenvalue-minimisations  :  4248
 total energy-change (2. order) : 0.4958766E-03  (-0.5190809E-01)
 number of electron     863.9999946 magnetization 
 augmentation part      122.8594014 magnetization 

 Broyden mixing:
  rms(total) = 0.17375E-01    rms(broyden)= 0.17306E-01
  rms(prec ) = 0.17594E-01
  weight for this iteration     100.00

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      3158.96111844
  Ewald energy   TEWEN  =    -49543.30216686
  -Hartree energ DENC   =    -17288.58312218
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      3631.60171896
  PAW double counting   =    101755.79106699  -101752.02620238
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -8039.71894992
  atomic energy  EATOM  =     67142.68628395
  ---------------------------------------------------
  free energy    TOTEN  =      -934.59025299 eV

  energy without entropy =     -934.59025299  energy(sigma->0) =     -934.59025299


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




----------------------------------------- Iteration   20(   2)  ---------------------------------------


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

 eigenvalue-minimisations  :  4176
 total energy-change (2. order) :-0.1163259E-02  (-0.1305891E-02)
 number of electron     863.9999946 magnetization 
 augmentation part      122.8594651 magnetization 

 Broyden mixing:
  rms(total) = 0.62003E-02    rms(broyden)= 0.61741E-02
  rms(prec ) = 0.65458E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.0125
  1.0125

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      3158.96111844
  Ewald energy   TEWEN  =    -49543.30216686
  -Hartree energ DENC   =    -17288.57041678
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      3631.60090708
  PAW double counting   =    101755.08298098  -101751.31935554
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -8039.73076752
  atomic energy  EATOM  =     67142.68628395
  ---------------------------------------------------
  free energy    TOTEN  =      -934.59141625 eV

  energy without entropy =     -934.59141625  energy(sigma->0) =     -934.59141625


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




----------------------------------------- Iteration   20(   3)  ---------------------------------------


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

 eigenvalue-minimisations  :  5022
 total energy-change (2. order) : 0.1108176E-03  (-0.4223055E-04)
 number of electron     863.9999946 magnetization 
 augmentation part      122.8593130 magnetization 

 Broyden mixing:
  rms(total) = 0.36836E-02    rms(broyden)= 0.36799E-02
  rms(prec ) = 0.39117E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.6009
  1.0342  2.1677

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      3158.96111844
  Ewald energy   TEWEN  =    -49543.30216686
  -Hartree energ DENC   =    -17288.58603728
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      3631.60208145
  PAW double counting   =    101754.93963922  -101751.17616568
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -8039.71605866
  atomic energy  EATOM  =     67142.68628395
  ---------------------------------------------------
  free energy    TOTEN  =      -934.59130544 eV

  energy without entropy =     -934.59130544  energy(sigma->0) =     -934.59130544


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




----------------------------------------- Iteration   20(   4)  ---------------------------------------


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

 eigenvalue-minimisations  :  4409
 total energy-change (2. order) : 0.2859160E-04  (-0.2158318E-04)
 number of electron     863.9999946 magnetization 
 augmentation part      122.8591650 magnetization 

 Broyden mixing:
  rms(total) = 0.96908E-03    rms(broyden)= 0.96732E-03
  rms(prec ) = 0.10207E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.3768
  2.1887  0.9708  0.9708

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      3158.96111844
  Ewald energy   TEWEN  =    -49543.30216686
  -Hartree energ DENC   =    -17288.58957446
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      3631.60244202
  PAW double counting   =    101754.71889268  -101750.95477044
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -8039.71350216
  atomic energy  EATOM  =     67142.68628395
  ---------------------------------------------------
  free energy    TOTEN  =      -934.59127684 eV

  energy without entropy =     -934.59127684  energy(sigma->0) =     -934.59127684


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




----------------------------------------- Iteration   20(   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    1.02: real time    1.02
    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  :  5679
 total energy-change (2. order) : 0.2249872E-05  (-0.1991123E-05)
 number of electron     863.9999946 magnetization 
 augmentation part      122.8591682 magnetization 

 Broyden mixing:
  rms(total) = 0.56352E-03    rms(broyden)= 0.56332E-03
  rms(prec ) = 0.59045E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.4361
  2.2390  0.9032  1.3011  1.3011

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      3158.96111844
  Ewald energy   TEWEN  =    -49543.30216686
  -Hartree energ DENC   =    -17288.58519244
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      3631.60214380
  PAW double counting   =    101754.66016671  -101750.89578288
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -8039.71784530
  atomic energy  EATOM  =     67142.68628395
  ---------------------------------------------------
  free energy    TOTEN  =      -934.59127459 eV

  energy without entropy =     -934.59127459  energy(sigma->0) =     -934.59127459


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




----------------------------------------- Iteration   20(   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    0.84: real time    0.84
    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    1.34

 eigenvalue-minimisations  :  4508
 total energy-change (2. order) :-0.4914036E-06  (-0.8841933E-06)
 number of electron     863.9999946 magnetization 
 augmentation part      122.8591682 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      3158.96111844
  Ewald energy   TEWEN  =    -49543.30216686
  -Hartree energ DENC   =    -17288.58222824
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      3631.60194643
  PAW double counting   =    101754.59179931  -101750.82708156
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -8039.72094655
  atomic energy  EATOM  =     67142.68628395
  ---------------------------------------------------
  free energy    TOTEN  =      -934.59127509 eV

  energy without entropy =     -934.59127509  energy(sigma->0) =     -934.59127509


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




 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 -71.5281       2 -71.4719       3 -71.5164       4 -71.5168       5 -71.4719
       6 -71.5281       7 -71.4864       8 -71.4670       9 -71.4683      10 -71.4685
      11 -71.4677      12 -71.4858      13 -71.4716      14 -71.4545      15 -71.4932
      16 -71.4923      17 -71.4549      18 -71.4706      19 -71.4778      20 -71.4857
      21 -71.4774      22 -71.4767      23 -71.4864      24 -71.4784      25 -71.4955
      26 -71.4871      27 -71.5315      28 -71.5314      29 -71.4874      30 -71.4958
      31 -71.5068      32 -71.4901      33 -71.5220      34 -71.5219      35 -71.4908
      36 -71.5074      37 -71.7328      38 -71.7293      39 -71.6831      40 -71.6826
      41 -71.7299      42 -71.7337      43 -71.7305      44 -71.7308      45 -71.6898
      46 -71.6896      47 -71.7317      48 -71.7324      49 -71.7293      50 -71.7311
      51 -71.7167      52 -71.7164      53 -71.7315      54 -71.7307      55 -71.7038
      56 -71.6943      57 -71.7097      58 -71.7088      59 -71.6944      60 -71.7035
      61 -71.7363      62 -71.6934      63 -71.6886      64 -71.6881      65 -71.6931
      66 -71.7362      67 -71.7417      68 -71.6920      69 -71.7153      70 -71.7144
      71 -71.6917      72 -71.7423      73 -71.3431      74 -71.0880      75 -71.1515
      76 -71.1513      77 -71.0884      78 -71.3439      79 -44.6542      80 -44.5855
      81 -44.6208      82 -44.6205      83 -44.5856      84 -44.6553      85 -44.6891
      86 -44.6029      87 -44.6139      88 -44.6137      89 -44.6031      90 -44.6898
      91 -44.6144      92 -44.5898      93 -44.6245      94 -44.6240      95 -44.5899
      96 -44.6146      97 -44.7985      98 -44.9477      99 -44.8830     100 -44.9482
     101 -44.7989     102 -44.8842     103 -44.8334     104 -44.8648     105 -44.9106
     106 -44.9095     107 -44.8644     108 -44.8334     109 -86.5628     110 -86.5431
     111 -86.5518     112 -86.5513     113 -86.5429     114 -86.5634     115 -86.5663
     116 -86.5405     117 -86.5279     118 -86.5276     119 -86.5406     120 -86.5664
     121 -86.5601     122 -86.5390     123 -86.5451     124 -86.5444     125 -86.5391
     126 -86.5606     127 -35.7950     128 -35.7613     129 -36.3152     130 -36.3135
     131 -35.7614     132 -35.7937
 
 
 
 E-fermi :   2.0575     XC(G=0): -10.0061     alpha+bet :-11.5698


 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -36.0551      2.00000
      2     -36.0546      2.00000
      3     -36.0250      2.00000
      4     -36.0240      2.00000
      5     -35.9986      2.00000
      6     -35.9975      2.00000
      7     -35.9861      2.00000
      8     -35.9857      2.00000
      9     -35.9515      2.00000
     10     -35.9514      2.00000
     11     -35.9210      2.00000
     12     -35.9206      2.00000
     13     -35.8105      2.00000
     14     -35.8099      2.00000
     15     -35.7832      2.00000
     16     -35.7821      2.00000
     17     -35.7486      2.00000
     18     -35.7481      2.00000
     19     -35.7447      2.00000
     20     -35.7444      2.00000
     21     -35.7431      2.00000
     22     -35.7428      2.00000
     23     -35.7371      2.00000
     24     -35.7369      2.00000
     25     -35.7265      2.00000
     26     -35.7259      2.00000
     27     -35.7131      2.00000
     28     -35.7127      2.00000
     29     -35.7095      2.00000
     30     -35.7086      2.00000
     31     -18.3183      2.00000
     32     -18.2997      2.00000
     33     -18.2929      2.00000
     34     -18.2775      2.00000
     35     -18.2691      2.00000
     36     -18.2564      2.00000
     37     -18.2535      2.00000
     38     -18.2489      2.00000
     39     -18.2472      2.00000
     40     -18.2268      2.00000
     41     -18.2212      2.00000
     42     -18.1711      2.00000
     43     -18.1643      2.00000
     44     -18.1593      2.00000
     45     -18.1509      2.00000
     46     -18.1508      2.00000
     47     -18.0704      2.00000
     48     -18.0654      2.00000
     49     -17.5645      2.00000
     50     -17.4522      2.00000
     51     -17.4441      2.00000
     52     -17.3005      2.00000
     53     -17.2910      2.00000
     54     -17.2742      2.00000
     55     -17.2474      2.00000
     56     -17.2421      2.00000
     57     -17.2362      2.00000
     58     -17.2339      2.00000
     59     -17.2292      2.00000
     60     -17.2289      2.00000
     61     -17.2118      2.00000
     62     -17.1870      2.00000
     63     -17.1836      2.00000
     64     -17.1793      2.00000
     65     -17.1784      2.00000
     66     -17.1714      2.00000
     67     -17.1614      2.00000
     68     -17.1474      2.00000
     69     -17.1292      2.00000
     70     -17.1115      2.00000
     71     -17.1058      2.00000
     72     -17.1017      2.00000
     73     -17.0889      2.00000
     74     -17.0872      2.00000
     75     -17.0791      2.00000
     76     -17.0789      2.00000
     77     -17.0763      2.00000
     78     -17.0747      2.00000
     79     -17.0688      2.00000
     80     -17.0572      2.00000
     81     -17.0552      2.00000
     82     -17.0459      2.00000
     83     -17.0435      2.00000
     84     -17.0396      2.00000
     85     -17.0363      2.00000
     86     -17.0335      2.00000
     87     -17.0275      2.00000
     88     -17.0052      2.00000
     89     -16.9929      2.00000
     90     -16.9637      2.00000
     91     -16.9621      2.00000
     92     -16.9473      2.00000
     93     -16.9340      2.00000
     94     -16.9257      2.00000
     95     -16.9202      2.00000
     96     -16.9194      2.00000
     97     -16.9078      2.00000
     98     -16.8994      2.00000
     99     -16.8949      2.00000
    100     -16.8866      2.00000
    101     -16.8852      2.00000
    102     -16.8823      2.00000
    103     -16.8806      2.00000
    104     -16.8761      2.00000
    105     -16.8751      2.00000
    106     -16.8663      2.00000
    107     -16.8621      2.00000
    108     -16.8602      2.00000
    109     -16.8543      2.00000
    110     -16.8506      2.00000
    111     -16.8496      2.00000
    112     -16.8460      2.00000
    113     -16.8435      2.00000
    114     -16.8391      2.00000
    115     -16.8334      2.00000
    116     -16.8036      2.00000
    117     -16.8031      2.00000
    118     -16.7881      2.00000
    119     -16.7817      2.00000
    120     -16.7759      2.00000
    121     -16.7701      2.00000
    122     -16.7323      2.00000
    123     -16.7275      2.00000
    124     -16.7003      2.00000
    125     -16.6958      2.00000
    126     -16.6930      2.00000
    127     -16.6834      2.00000
    128     -16.6824      2.00000
    129     -16.6818      2.00000
    130     -16.6752      2.00000
    131     -16.6445      2.00000
    132     -16.6431      2.00000
    133     -16.6353      2.00000
    134     -16.6306      2.00000
    135     -16.6144      2.00000
    136     -16.6112      2.00000
    137     -16.5965      2.00000
    138     -16.5928      2.00000
    139     -15.5851      2.00000
    140     -15.4409      2.00000
    141     -15.4404      2.00000
    142     -15.4370      2.00000
    143     -15.4212      2.00000
    144     -15.3870      2.00000
    145     -15.3809      2.00000
    146     -15.3779      2.00000
    147     -15.3751      2.00000
    148     -15.3548      2.00000
    149     -15.3494      2.00000
    150     -15.3474      2.00000
    151     -15.3243      2.00000
    152     -15.3175      2.00000
    153     -15.3129      2.00000
    154     -15.3020      2.00000
    155     -15.2704      2.00000
    156     -15.2412      2.00000
    157     -15.2402      2.00000
    158     -15.2301      2.00000
    159     -15.2286      2.00000
    160     -15.2243      2.00000
    161     -15.2217      2.00000
    162     -15.2041      2.00000
    163     -15.2009      2.00000
    164     -15.1895      2.00000
    165     -15.1876      2.00000
    166     -15.1860      2.00000
    167     -15.1859      2.00000
    168     -15.1796      2.00000
    169     -15.1739      2.00000
    170     -15.1699      2.00000
    171     -15.1673      2.00000
    172     -15.1622      2.00000
    173     -15.1439      2.00000
    174     -15.1417      2.00000
    175     -15.1102      2.00000
    176     -15.1041      2.00000
    177     -15.0897      2.00000
    178     -15.0880      2.00000
    179     -15.0838      2.00000
    180     -15.0822      2.00000
    181     -15.0801      2.00000
    182     -15.0578      2.00000
    183     -15.0532      2.00000
    184     -15.0406      2.00000
    185     -15.0381      2.00000
    186     -15.0352      2.00000
    187     -15.0340      2.00000
    188     -15.0238      2.00000
    189     -15.0110      2.00000
    190     -14.9773      2.00000
    191     -14.9514      2.00000
    192     -14.9461      2.00000
    193     -14.9303      2.00000
    194     -14.8237      2.00000
    195     -14.7420      2.00000
    196     -14.7233      2.00000
    197     -14.6517      2.00000
    198     -14.6389      2.00000
    199      -5.3254      2.00000
    200      -5.1803      2.00000
    201      -5.1754      2.00000
    202      -4.9999      2.00000
    203      -4.9934      2.00000
    204      -4.9316      2.00000
    205      -4.9243      2.00000
    206      -4.9088      2.00000
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    430       1.8025      2.00000
    431       1.8031      2.00000
    432       1.8170      2.00000
    433       7.5982      0.00000
    434       8.1086      0.00000
    435       8.1244      0.00000
    436       8.1746      0.00000
    437       8.1869      0.00000
    438       8.4102      0.00000
    439       8.4472      0.00000
    440       8.4590      0.00000
    441       8.4709      0.00000
    442       8.4803      0.00000
    443       8.5151      0.00000
    444       8.5530      0.00000
    445       8.5550      0.00000
    446       8.6068      0.00000
    447       8.6324      0.00000
    448       8.6530      0.00000
    449       8.6744      0.00000
    450       8.7536      0.00000
    451       8.7720      0.00000
    452       8.7816      0.00000
    453       8.8285      0.00000
    454       8.8399      0.00000
    455       8.8777      0.00000
    456       8.8850      0.00000
    457       8.8947      0.00000
    458       8.9055      0.00000
    459       8.9169      0.00000
    460       8.9282      0.00000
    461       8.9381      0.00000
    462       8.9671      0.00000
    463       8.9819      0.00000
    464       8.9987      0.00000
    465       9.0238      0.00000
    466       9.0776      0.00000
    467       9.0852      0.00000
    468       9.0960      0.00000
    469       9.1307      0.00000
    470       9.1428      0.00000
    471       9.1452      0.00000
    472       9.1697      0.00000
    473       9.1703      0.00000
    474       9.1805      0.00000
    475       9.2243      0.00000
    476       9.2272      0.00000
    477       9.2389      0.00000
    478       9.2460      0.00000
    479       9.2509      0.00000
    480       9.2770      0.00000
    481       9.3042      0.00000
    482       9.3178      0.00000
    483       9.3255      0.00000
    484       9.3434      0.00000
    485       9.3596      0.00000
    486       9.3618      0.00000
    487       9.3731      0.00000
    488       9.3827      0.00000
    489       9.3847      0.00000
    490       9.4056      0.00000
    491       9.4092      0.00000
    492       9.4118      0.00000
    493       9.4227      0.00000
    494       9.4366      0.00000
    495       9.4472      0.00000
    496       9.4529      0.00000
    497       9.4606      0.00000
    498       9.4677      0.00000
    499       9.4715      0.00000
    500       9.4855      0.00000
    501       9.4880      0.00000
    502       9.5020      0.00000
    503       9.5113      0.00000
    504       9.5455      0.00000
    505       9.5682      0.00000
    506       9.5767      0.00000
    507       9.5925      0.00000
    508       9.6080      0.00000
    509       9.6455      0.00000
    510       9.6486      0.00000
    511       9.6745      0.00000
    512       9.6826      0.00000
    513       9.7003      0.00000
    514       9.7090      0.00000
    515       9.7488      0.00000
    516       9.7557      0.00000
    517       9.7581      0.00000
    518       9.7875      0.00000
    519       9.8082      0.00000
    520       9.8413      0.00000
    521       9.8439      0.00000
    522       9.8695      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
 12.380 -15.079   0.025  -0.066  -0.041  -0.032   0.083   0.051
-15.079  18.386  -0.032   0.084   0.052   0.041  -0.106  -0.066
  0.025  -0.032  -8.574   0.029   0.020  10.318  -0.039  -0.026
 -0.066   0.084   0.029  -8.650  -0.051  -0.039  10.420   0.068
 -0.041   0.052   0.020  -0.051  -8.599  -0.026   0.068  10.351
 -0.032   0.041  10.318  -0.039  -0.026 -12.268   0.052   0.035
  0.083  -0.106  -0.039  10.420   0.068   0.052 -12.405  -0.092
  0.051  -0.066  -0.026   0.068  10.351   0.035  -0.092 -12.312
 total augmentation occupancy for first ion, spin component:           1
  2.914   0.519  -0.095   0.250   0.157  -0.041   0.110   0.069
  0.519   0.137  -0.090   0.234   0.146  -0.022   0.061   0.038
 -0.095  -0.090   2.210  -0.043  -0.041   0.265  -0.041  -0.030
  0.250   0.234  -0.043   2.379   0.106  -0.040   0.379   0.077
  0.157   0.146  -0.041   0.106   2.251  -0.030   0.077   0.299
 -0.041  -0.022   0.265  -0.040  -0.030   0.036  -0.012  -0.009
  0.110   0.061  -0.041   0.379   0.077  -0.012   0.070   0.023
  0.069   0.038  -0.030   0.077   0.299  -0.009   0.023   0.047


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


    CHARGE:  cpu time    0.05: real time    0.05
    FORLOC:  cpu time    0.01: real time    0.01
    FORNL :  cpu time    0.44: real time    0.44
    STRESS:  cpu time    1.34: real time    1.34
    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  3158.96112  3158.96112  3158.96112
  Ewald  -16857.29154-16838.23943-15848.23931     3.63669    -5.26043   -89.90862
  Hartree  5608.99753  5619.93846  6059.64726     0.57462    -6.12945   -26.60561
  E(xc)   -4053.22755 -4053.26183 -4048.52251     0.02585    -0.02116    -0.27020
  Local   -2015.38869 -2048.57134 -3391.57939    -3.07342     9.63727    99.72662
  n-local -2180.30531 -2181.04272 -2195.66601     0.01896     0.34294    -0.59360
  augment  1164.03514  1164.37466  1163.99113    -0.10596     0.13093     1.08866
  Kinetic 15127.89997 15133.59327 15055.79615    -1.07778     1.06093    18.20954
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total     -46.31934   -44.24781   -45.61156    -0.00104    -0.23898     1.64679
  in kB     -45.29443   -43.26874   -44.60232    -0.00102    -0.23370     1.61036
  external pressure =      -44.39 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
 -----------------------------------------------------------------------------------------------
   0.861E+02 -.637E+00 0.102E+03   -.103E+03 0.110E+02 -.128E+03   0.167E+02 -.104E+02 0.269E+02   -.132E-03 0.443E-03 0.147E-03
   0.835E+02 -.140E+01 0.920E+02   -.986E+02 0.127E+02 -.120E+03   0.152E+02 -.113E+02 0.278E+02   -.390E-05 -.231E-03 -.680E-03
   0.930E+02 0.703E+01 0.113E+03   -.110E+03 0.257E+01 -.140E+03   0.172E+02 -.963E+01 0.270E+02   -.290E-03 0.210E-03 0.480E-03
   -.930E+02 -.701E+01 -.113E+03   0.110E+03 -.259E+01 0.140E+03   -.172E+02 0.963E+01 -.270E+02   0.299E-03 -.190E-03 -.391E-03
   -.835E+02 0.140E+01 -.920E+02   0.987E+02 -.127E+02 0.120E+03   -.152E+02 0.113E+02 -.278E+02   0.740E-05 0.246E-03 0.778E-03
   -.861E+02 0.625E+00 -.102E+03   0.103E+03 -.110E+02 0.128E+03   -.167E+02 0.104E+02 -.269E+02   0.142E-03 -.426E-03 -.338E-03
   -.452E+02 0.743E+02 0.100E+03   0.455E+02 -.943E+02 -.127E+03   -.302E+00 0.200E+02 0.270E+02   0.757E-04 0.345E-03 -.499E-04
   -.401E+02 0.754E+02 0.918E+02   0.384E+02 -.948E+02 -.119E+03   0.170E+01 0.194E+02 0.274E+02   0.277E-05 -.674E-04 -.480E-03
   -.517E+02 0.794E+02 0.110E+03   0.534E+02 -.998E+02 -.137E+03   -.166E+01 0.204E+02 0.266E+02   -.257E-03 -.346E-04 0.670E-03
   0.517E+02 -.794E+02 -.110E+03   -.534E+02 0.998E+02 0.137E+03   0.167E+01 -.204E+02 -.266E+02   0.232E-03 0.351E-04 -.582E-03
   0.401E+02 -.755E+02 -.919E+02   -.384E+02 0.948E+02 0.119E+03   -.170E+01 -.194E+02 -.274E+02   -.285E-04 0.548E-04 0.570E-03
   0.452E+02 -.743E+02 -.100E+03   -.455E+02 0.943E+02 0.127E+03   0.306E+00 -.200E+02 -.270E+02   -.953E-04 -.351E-03 -.136E-03
   -.427E+02 -.770E+02 0.993E+02   0.596E+02 0.863E+02 -.127E+03   -.169E+02 -.930E+01 0.277E+02   -.226E-03 -.447E-03 0.129E-03
   -.430E+02 -.715E+02 0.931E+02   0.602E+02 0.794E+02 -.121E+03   -.171E+02 -.795E+01 0.279E+02   -.946E-04 0.842E-04 -.725E-03
   -.418E+02 -.825E+02 0.112E+03   0.584E+02 0.931E+02 -.139E+03   -.165E+02 -.106E+02 0.272E+02   -.948E-04 -.279E-03 0.602E-03
   0.418E+02 0.825E+02 -.112E+03   -.584E+02 -.930E+02 0.139E+03   0.165E+02 0.106E+02 -.272E+02   0.112E-03 0.257E-03 -.508E-03
   0.431E+02 0.715E+02 -.931E+02   -.602E+02 -.794E+02 0.121E+03   0.171E+02 0.795E+01 -.279E+02   0.119E-03 -.941E-04 0.822E-03
   0.426E+02 0.770E+02 -.993E+02   -.596E+02 -.863E+02 0.127E+03   0.169E+02 0.930E+01 -.277E+02   0.237E-03 0.434E-03 -.317E-03
   -.885E+02 -.151E+01 0.963E+02   0.105E+03 -.863E+01 -.124E+03   -.166E+02 0.101E+02 0.273E+02   -.120E-03 -.262E-03 0.600E-03
   -.105E+03 -.727E+01 0.106E+03   0.123E+03 -.127E+01 -.132E+03   -.186E+02 0.853E+01 0.265E+02   0.150E-05 -.554E-04 0.268E-03
   -.897E+02 -.355E+01 0.106E+03   0.107E+03 -.581E+01 -.133E+03   -.175E+02 0.932E+01 0.270E+02   -.424E-03 -.291E-03 -.103E-02
   0.897E+02 0.354E+01 -.106E+03   -.107E+03 0.581E+01 0.133E+03   0.175E+02 -.931E+01 -.270E+02   0.432E-03 0.309E-03 0.945E-03
   0.105E+03 0.725E+01 -.106E+03   -.123E+03 0.128E+01 0.132E+03   0.186E+02 -.853E+01 -.265E+02   -.712E-06 0.636E-04 -.179E-03
   0.886E+02 0.153E+01 -.964E+02   -.105E+03 0.861E+01 0.124E+03   0.166E+02 -.101E+02 -.273E+02   0.134E-03 0.285E-03 -.615E-03
   0.440E+02 -.724E+02 0.918E+02   -.424E+02 0.915E+02 -.119E+03   -.160E+01 -.191E+02 0.272E+02   0.131E-04 0.187E-03 0.666E-03
   0.589E+02 -.848E+02 0.106E+03   -.599E+02 0.105E+03 -.133E+03   0.102E+01 -.199E+02 0.268E+02   -.613E-05 0.393E-04 0.194E-03
   0.486E+02 -.752E+02 0.109E+03   -.482E+02 0.944E+02 -.137E+03   -.476E+00 -.192E+02 0.272E+02   -.646E-03 0.843E-04 -.367E-03
   -.486E+02 0.752E+02 -.109E+03   0.482E+02 -.944E+02 0.137E+03   0.474E+00 0.192E+02 -.272E+02   0.618E-03 -.877E-04 0.288E-03
   -.589E+02 0.848E+02 -.106E+03   0.599E+02 -.105E+03 0.133E+03   -.103E+01 0.199E+02 -.268E+02   -.665E-05 -.420E-04 -.105E-03
   -.440E+02 0.725E+02 -.919E+02   0.424E+02 -.915E+02 0.119E+03   0.161E+01 0.191E+02 -.272E+02   -.435E-04 -.187E-03 -.678E-03
   0.466E+02 0.754E+02 0.894E+02   -.644E+02 -.844E+02 -.116E+03   0.178E+02 0.895E+01 0.267E+02   0.118E-03 0.293E-03 0.423E-03
   0.461E+02 0.953E+02 0.105E+03   -.631E+02 -.107E+03 -.131E+03   0.170E+02 0.114E+02 0.265E+02   0.142E-03 -.113E-04 0.297E-03
   0.438E+02 0.821E+02 0.107E+03   -.607E+02 -.930E+02 -.134E+03   0.169E+02 0.109E+02 0.270E+02   0.619E-04 0.224E-03 -.838E-03
   -.438E+02 -.821E+02 -.107E+03   0.607E+02 0.930E+02 0.134E+03   -.169E+02 -.109E+02 -.270E+02   -.385E-04 -.243E-03 0.751E-03
   -.462E+02 -.953E+02 -.105E+03   0.632E+02 0.107E+03 0.131E+03   -.170E+02 -.114E+02 -.265E+02   -.133E-03 0.396E-05 -.208E-03
   -.466E+02 -.754E+02 -.894E+02   0.644E+02 0.844E+02 0.116E+03   -.178E+02 -.895E+01 -.267E+02   -.104E-03 -.318E-03 -.436E-03
   -.607E+02 -.297E+02 -.203E+01   0.864E+02 0.494E+02 0.219E+01   -.257E+02 -.197E+02 -.168E+00   -.918E-04 0.331E-03 0.555E-03
   -.644E+02 -.219E+02 -.433E+01   0.903E+02 0.407E+02 0.372E+01   -.259E+02 -.188E+02 0.607E+00   0.148E-03 0.122E-03 -.536E-03
   -.648E+02 -.263E+02 0.744E+01   0.904E+02 0.459E+02 -.735E+01   -.256E+02 -.196E+02 -.448E-01   0.529E-04 -.193E-03 0.130E-03
   0.648E+02 0.263E+02 -.748E+01   -.905E+02 -.459E+02 0.739E+01   0.256E+02 0.196E+02 0.419E-01   -.743E-04 0.181E-03 -.830E-04
   0.644E+02 0.219E+02 0.437E+01   -.903E+02 -.407E+02 -.376E+01   0.259E+02 0.188E+02 -.603E+00   -.158E-03 -.127E-03 0.644E-03
   0.607E+02 0.297E+02 0.202E+01   -.864E+02 -.495E+02 -.219E+01   0.257E+02 0.197E+02 0.167E+00   0.702E-04 -.347E-03 -.709E-03
   0.547E+02 -.442E+02 -.531E+01   -.845E+02 0.564E+02 0.558E+01   0.297E+02 -.123E+02 -.269E+00   0.290E-04 -.143E-03 0.406E-03
   0.508E+02 -.457E+02 -.990E+01   -.800E+02 0.585E+02 0.992E+01   0.292E+02 -.128E+02 -.204E-01   0.172E-04 0.119E-03 -.637E-03
   0.563E+02 -.400E+02 0.598E+01   -.862E+02 0.527E+02 -.538E+01   0.298E+02 -.127E+02 -.608E+00   0.491E-05 -.251E-03 -.262E-04
   -.564E+02 0.400E+02 -.599E+01   0.862E+02 -.527E+02 0.539E+01   -.298E+02 0.127E+02 0.606E+00   0.158E-04 0.242E-03 0.743E-04
   -.508E+02 0.457E+02 0.994E+01   0.800E+02 -.586E+02 -.996E+01   -.292E+02 0.128E+02 0.254E-01   -.533E-05 -.118E-03 0.743E-03
   -.547E+02 0.442E+02 0.528E+01   0.846E+02 -.565E+02 -.555E+01   -.298E+02 0.123E+02 0.265E+00   -.138E-04 0.153E-03 -.568E-03
   0.605E+01 0.680E+02 -.241E+00   -.204E+01 -.100E+03 -.251E-01   -.401E+01 0.320E+02 0.261E+00   -.478E-04 -.121E-03 0.904E-03
   0.129E+02 0.671E+02 -.568E+01   -.934E+01 -.989E+02 0.506E+01   -.352E+01 0.318E+02 0.616E+00   0.933E-04 0.610E-04 -.734E-03
   0.106E+02 0.672E+02 0.110E+02   -.669E+01 -.992E+02 -.114E+02   -.390E+01 0.320E+02 0.328E+00   0.516E-05 0.114E-03 0.551E-04
   -.105E+02 -.673E+02 -.110E+02   0.665E+01 0.993E+02 0.114E+02   0.390E+01 -.320E+02 -.325E+00   -.102E-04 -.967E-04 -.691E-05
   -.129E+02 -.671E+02 0.570E+01   0.934E+01 0.989E+02 -.508E+01   0.351E+01 -.318E+02 -.615E+00   -.106E-03 -.510E-04 0.838E-03
   -.606E+01 -.680E+02 0.240E+00   0.205E+01 0.100E+03 0.281E-01   0.401E+01 -.320E+02 -.264E+00   0.313E-04 0.136E-03 -.106E-02
   -.862E+02 0.133E+02 -.226E+01   0.114E+03 0.132E+01 0.253E+01   -.284E+02 -.147E+02 -.307E+00   0.289E-04 -.104E-03 0.104E-03
   -.874E+02 0.121E+02 -.156E+02   0.116E+03 0.254E+01 0.177E+02   -.286E+02 -.146E+02 -.207E+01   -.864E-04 -.138E-03 -.491E-03
   -.866E+02 0.122E+02 0.101E+02   0.115E+03 0.272E+01 -.104E+02   -.285E+02 -.149E+02 0.224E+00   0.257E-03 0.219E-03 0.140E-03
   0.866E+02 -.122E+02 -.101E+02   -.115E+03 -.272E+01 0.103E+02   0.285E+02 0.149E+02 -.214E+00   -.267E-03 -.196E-03 -.844E-04
   0.874E+02 -.121E+02 0.156E+02   -.116E+03 -.251E+01 -.176E+02   0.286E+02 0.146E+02 0.207E+01   0.863E-04 0.155E-03 0.579E-03
   0.862E+02 -.134E+02 0.221E+01   -.114E+03 -.130E+01 -.246E+01   0.284E+02 0.147E+02 0.292E+00   -.419E-04 0.122E-03 -.245E-03
   0.346E+02 -.767E+02 0.122E+01   -.619E+02 0.934E+02 -.181E+01   0.273E+02 -.166E+02 0.600E+00   -.275E-03 0.191E-03 0.964E-03
   0.335E+02 -.831E+02 -.820E+01   -.605E+02 0.101E+03 0.920E+01   0.270E+02 -.176E+02 -.101E+01   -.108E-03 0.600E-04 -.505E-03
   0.328E+02 -.787E+02 0.149E+02   -.600E+02 0.956E+02 -.166E+02   0.272E+02 -.169E+02 0.172E+01   0.886E-04 -.445E-03 -.107E-04
   -.328E+02 0.787E+02 -.149E+02   0.600E+02 -.956E+02 0.166E+02   -.272E+02 0.169E+02 -.172E+01   -.113E-03 0.439E-03 0.636E-04
   -.335E+02 0.831E+02 0.822E+01   0.605E+02 -.101E+03 -.923E+01   -.270E+02 0.176E+02 0.101E+01   0.914E-04 -.647E-04 0.592E-03
   -.346E+02 0.767E+02 -.121E+01   0.619E+02 -.934E+02 0.180E+01   -.273E+02 0.166E+02 -.601E+00   0.252E-03 -.195E-03 -.111E-02
   0.452E+02 0.658E+02 -.859E+01   -.459E+02 -.975E+02 0.966E+01   0.758E+00 0.317E+02 -.108E+01   0.901E-05 0.365E-03 0.355E-03
   0.541E+02 0.709E+02 -.147E+02   -.557E+02 -.103E+03 0.165E+02   0.161E+01 0.322E+02 -.181E+01   -.428E-04 0.489E-04 -.409E-03
   0.538E+02 0.673E+02 0.713E+01   -.551E+02 -.994E+02 -.744E+01   0.137E+01 0.321E+02 0.307E+00   0.527E-04 0.916E-04 0.116E-03
   -.538E+02 -.673E+02 -.712E+01   0.551E+02 0.994E+02 0.742E+01   -.137E+01 -.321E+02 -.306E+00   -.260E-04 -.951E-04 -.587E-04
   -.541E+02 -.709E+02 0.147E+02   0.557E+02 0.103E+03 -.165E+02   -.160E+01 -.322E+02 0.181E+01   0.614E-04 -.593E-04 0.499E-03
   -.451E+02 -.658E+02 0.856E+01   0.458E+02 0.974E+02 -.962E+01   -.748E+00 -.317E+02 0.108E+01   0.210E-04 -.368E-03 -.496E-03
   0.203E+02 0.153E+00 -.461E+02   -.320E+02 -.159E+01 0.779E+02   0.116E+02 0.148E+01 -.317E+02   0.193E-03 -.150E-03 0.543E-03
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   -.106E+01 0.186E+01 0.438E+02   0.100E+01 -.174E+01 -.440E+02   0.349E-01 -.156E+00 0.185E+00   0.464E-04 0.113E-03 0.122E-02
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   0.250E+00 -.158E+00 0.706E+02   -.269E+00 0.177E+00 -.785E+02   0.207E-01 -.198E-01 0.788E+01   0.108E-04 -.302E-04 -.139E-03
   0.598E+00 0.651E-01 -.720E+02   -.726E+00 -.103E+00 0.798E+02   0.116E+00 0.334E-01 -.782E+01   -.493E-04 0.931E-04 -.108E-03
 -----------------------------------------------------------------------------------------------
   0.371E-01 0.289E-02 0.360E-01   0.171E-12 -.320E-12 0.355E-12   -.370E-01 -.339E-02 -.341E-01   -.609E-04 0.900E-05 -.603E-04
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      2.86878      0.71563      0.46477         0.006080      0.003557     -0.010857
      2.95650      0.75231      7.34956        -0.003789     -0.001074      0.004808
      2.86769      0.70131     14.30021         0.022667     -0.029309      0.022272
      1.90949      7.57100      6.43457        -0.021317      0.028390     -0.023071
      1.82154      7.52031     13.38489         0.003947      0.000526     -0.001941
      1.90873      7.55693     20.26965        -0.006101     -0.002714      0.009556
      7.53658      2.10942      0.47763         0.001561      0.053121      0.012775
      7.44267      2.16264      7.37011         0.000523      0.006125     -0.003286
      7.59197      2.09520     14.32608        -0.008267     -0.025562     -0.010900
     -2.81436      6.17726      6.40856         0.009594      0.026309      0.010678
     -2.66492      6.10983     13.36441        -0.001451     -0.004135      0.006591
     -2.75962      6.16317     20.25689        -0.001794     -0.055704     -0.016291
      3.93222      5.39915      0.46112         0.005798     -0.032285      0.036165
      3.93192      5.34780      7.36342         0.007746     -0.005120     -0.000205
      3.93218      5.46820     14.30655         0.030382     -0.020668     -0.000337
      0.84553      2.80406      6.42798        -0.031148      0.020038      0.000748
      0.84578      2.92466     13.37115        -0.007628      0.004100      0.002264
      0.84499      2.87325     20.27341        -0.002032      0.034068     -0.040445
      1.87271      7.56351      3.92759         0.020711     -0.031253     -0.013930
      2.00072      7.63117     10.89167        -0.000084      0.000367      0.005403
      1.93124      7.59397     17.76873        -0.061550     -0.037376     -0.015032
      2.84563      0.67808      2.96563         0.060480      0.038574      0.015867
      2.77688      0.64115      9.84288        -0.000736      0.000112     -0.005465
      2.90507      0.70902     16.80697        -0.021430      0.031398      0.018281
     -2.67265      6.09683      3.91290        -0.005860     -0.018325      0.000749
     -2.77495      6.15741     10.86696         0.001762      0.003155     -0.004927
     -2.71962      6.13773     17.75575        -0.052107      0.024347     -0.071898
      7.49680      2.13476      2.97874         0.051411     -0.024274      0.072314
      7.55302      2.11501      9.86754        -0.002472     -0.004262      0.006901
      7.45002      2.17555     16.82163         0.006814      0.019048      0.000197
      0.80653      2.87636      3.92898         0.000562      0.032002      0.030877
      0.82001      2.75936     10.87340        -0.003322      0.001260      0.005881
      0.82314      2.78751     17.76657        -0.046136     -0.002892     -0.017676
      3.95425      5.48490      2.96804         0.047751      0.003519      0.016802
      3.95770      5.51330      9.86118         0.004842     -0.001484     -0.004242
      3.97082      5.39580     16.80554         0.000115     -0.031861     -0.030004
     -0.84724      4.02419      1.72921         0.005145      0.038317     -0.002360
     -0.83816      4.02041      8.61868        -0.001978     -0.001231     -0.004562
     -0.85195      4.04168     15.55984        -0.016423     -0.012746      0.048065
      5.62956      4.23086      5.17487         0.015040      0.011116     -0.048089
      5.61604      4.25205     12.11582         0.000398      0.000588      0.004725
      5.62474      4.24808     19.00528        -0.009058     -0.040451      0.002156
      1.70859      5.50605      1.73963        -0.060130      0.011339      0.001629
      1.71045      5.53123      8.64543        -0.009191      0.003775     -0.003521
      1.71349      5.52159     15.58096        -0.007005     -0.015591     -0.010823
      3.06398      2.75078      5.15344         0.010923      0.014043      0.010084
      3.06731      2.74123     12.08915         0.010270     -0.004394      0.004024
      3.06870      2.76642     18.99499         0.066537     -0.012421     -0.001961
     -0.86819      6.98777      1.70662         0.003850     -0.010036     -0.004002
     -0.87736      6.98335      8.60720         0.001950     -0.009963     -0.002514
     -0.84818      6.99496     15.54367        -0.012165      0.050499     -0.016046
      5.62568      1.27730      5.19091         0.012185     -0.044362      0.016236
      5.65512      1.28907     12.12734        -0.003145      0.011968      0.002444
      5.64555      1.28459     19.02785        -0.004646      0.013311      0.003079
      5.01987      1.02645      1.73389        -0.098164     -0.070320     -0.033790
      5.02270      1.01470      8.73428        -0.003177      0.004667      0.001586
      5.03782      1.03550     15.53524         0.007215      0.001827     -0.039822
     -0.26035      7.23701      5.19896        -0.005712     -0.002682      0.040356
     -0.24496      7.25765     12.00055         0.003944     -0.003257     -0.001142
     -0.24274      7.24596     19.00111         0.101395      0.072685      0.032381
      6.14819      3.81740      1.69948        -0.027226      0.027764      0.005595
      6.15184      3.85433      8.69217         0.003880     -0.005289     -0.003955
      6.14860      3.82693     15.46841        -0.049085      0.011627      0.053764
     -1.37100      4.44538      5.26605         0.046577     -0.008295     -0.053239
     -1.37398      4.41816     12.04259        -0.004401      0.004947      0.004280
     -1.37088      4.45532     19.03509         0.027973     -0.028838     -0.005917
      3.17016      3.40365      1.78132         0.049092      0.055021     -0.012892
      3.14536      3.40318      8.73011         0.002226      0.010654     -0.000934
      3.15632      3.40151     15.53034         0.018173     -0.025062      0.003367
      1.62115      4.87078      5.20410        -0.018270      0.024050     -0.003898
      1.63241      4.86929     12.00460        -0.001076     -0.010273      0.001541
      1.60714      4.86888     18.95332        -0.047834     -0.057563      0.012301
      0.04486     -0.00770      1.61432        -0.053756      0.037706      0.083640
      9.54380      0.00372      8.26735         0.007425     -0.001504     -0.016278
     -4.76119      8.26250     15.79428        -0.019719      0.010337      0.052852
      9.53866      0.00984      4.94046         0.019597     -0.010461     -0.047987
     -4.76604      8.26875     12.46700        -0.007414      0.001440      0.018865
     -0.04396      0.00784     19.12002         0.054134     -0.037964     -0.084873
      1.20610      2.13297      1.76728        -0.027771     -0.011766     -0.007490
      1.18272      2.04428      8.64500        -0.005670      0.002741      0.004169
      1.20098      2.06805     15.53823        -0.028645      0.009733      0.000897
      3.57644      6.20428      5.19637         0.028602     -0.009945     -0.000884
      3.59506      6.22818     12.08957         0.004771     -0.002250     -0.004394
      3.57124      6.13920     18.96717         0.027720      0.012282      0.007324
      7.17329      0.00226      1.74273         0.009320     -0.020792     -0.008737
      7.18550      0.00717      8.65414         0.003737      0.000969     -0.003808
      2.39128      8.26376     15.55174        -0.000455      0.008704     -0.014285
      2.38622      0.00871      5.18290         0.000668     -0.008463      0.013571
     -2.40771      8.26530     12.08037        -0.003900     -0.001364      0.004199
      2.37989     -0.00224     18.99193        -0.009404      0.020362      0.008760
     -3.55582      6.16518      1.75678        -0.022225     -0.048629     -0.007448
      5.95159      6.23293      8.64253         0.000167     -0.003361      0.001202
     -3.56813      6.18780     15.53345        -0.003953      0.008916      0.016533
      8.34562      2.08461      5.20105         0.004150     -0.008890     -0.016340
     -1.17383      2.03953     12.09206        -0.000072      0.003662     -0.001199
     -1.21909      2.10751     18.97778         0.023051      0.049817      0.007479
      0.02984      5.52294      6.92702        -0.014351     -0.008445      0.011311
      0.02297      5.51959     13.81151        -0.007103     -0.014094      0.006140
      0.03478      5.52188      0.00783        -0.034560     -0.039868      0.006128
      4.75468      2.75278      6.92315         0.007182      0.013952     -0.006763
      4.74787      2.74963     13.80746         0.014701      0.008114     -0.011291
      4.74261      2.75045     20.72677         0.034485      0.039776     -0.005416
      4.80555      2.73630      3.47290        -0.012472      0.013753      0.010792
      4.80040      2.76591     10.40345         0.002768     -0.000504      0.001931
      4.79373      2.74494     17.27539         0.018853      0.036595      0.007693
     -0.01649      5.52735      3.45913        -0.018105     -0.036371     -0.008205
     -0.02258      5.50660     10.33118        -0.002754      0.000202     -0.002307
     -0.02794      5.53639     17.26167         0.012303     -0.013974     -0.010004
      3.66205      0.24540      1.71799         0.045773      0.060202      0.036288
      3.66698      0.24440      8.63403         0.026007      0.002896      0.008383
      3.68574      0.25343     15.54545        -0.037098     -0.053014      0.002675
      1.09185      8.01897      5.18913         0.034536      0.048975     -0.006598
      1.11075      8.02805     12.10061        -0.024680     -0.005336     -0.011411
      1.11517      8.02706     19.01650        -0.046352     -0.067645     -0.033783
      7.50541      3.04434      1.71748         0.001848     -0.056398     -0.046600
      7.49624      3.06051      8.63544        -0.001504     -0.005884      0.000878
      7.50426      3.05531     15.54200         0.052112      0.028918     -0.054679
     -2.72666      5.21722      5.19261        -0.050864     -0.032322      0.053954
     -2.71841      5.21197     12.09921         0.004117      0.005313     -0.006913
     -2.72820      5.22814     19.01701         0.001760      0.061645      0.049938
      3.16116      4.96798      1.73849         0.000100      0.005443     -0.084209
      3.15418      4.96384      8.65045        -0.012462      0.003028      0.005352
      3.15798      4.96271     15.55421        -0.042301      0.068354      0.002047
      1.61953      3.30952      5.18021         0.039090     -0.064824     -0.001814
      1.62363      3.30863     12.08425         0.008858     -0.002002     -0.009475
      1.61635      3.30449     18.99603        -0.013463     -0.005021      0.089209
      0.00001      0.01425      3.95968         0.012609      0.004068      0.050740
     -4.76296      8.26608     13.44550        -0.002034      0.001101     -0.017647
      9.16579     -0.03477     20.03263        -0.066636     -0.011492      0.046379
      0.38587      0.03472      0.70115         0.066289      0.011417     -0.045096
      9.54077      0.00636      7.28889         0.001903     -0.001025      0.015488
     -4.77485      8.25801     16.77518        -0.012524     -0.003953     -0.055648
 -----------------------------------------------------------------------------------
    total drift:                                0.000023     -0.000494      0.001866


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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -934.59127509 eV

  energy  without entropy=     -934.59127509  energy(sigma->0) =     -934.59127509
 
 d Force = 0.5117024E-03[ 0.118E-03, 0.905E-03]  d Energy = 0.5261533E-03-0.145E-04
 d Force =-0.1288928E+00[-0.131E+00,-0.127E+00]  d Ewald  =-0.1288966E+00 0.387E-05


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


    POTLOK:  cpu time    0.04: real time    0.04


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


 stress matrix after NEB project (eV)
    -46.31934     -0.00104      1.64679
     -0.00104    -44.24781     -0.23898
      1.64679     -0.23898    -45.61156
  FORCES: max atom, RMS     0.128890    0.047576
  FORCE total and by dimension    0.546611    0.101395
  Stress total and by dimension   78.672122   46.319337


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


    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   :      61332.05 KBytes
  max/ min on nodes  :       5749.50       4785.49

    ORTHCH:  cpu time    0.24: real time    0.25
     LOOP+:  cpu time   11.02: real time   11.09


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


    POTLOK:  cpu time    0.03: real time    0.03
    SETDIJ:  cpu time    0.01: real time    0.01
     EDDAV:  cpu time    1.74: real time    1.74
       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    1.82: real time    1.83

 eigenvalue-minimisations  :  4176
 total energy-change (2. order) :-0.8656060E-03  (-0.1549645E+00)
 number of electron     863.9999943 magnetization 
 augmentation part      122.8596467 magnetization 

 Broyden mixing:
  rms(total) = 0.24834E-01    rms(broyden)= 0.24686E-01
  rms(prec ) = 0.25285E-01
  weight for this iteration     100.00

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      3158.96111844
  Ewald energy   TEWEN  =    -49543.19255982
  -Hartree energ DENC   =    -17288.71060152
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      3631.60165609
  PAW double counting   =    101754.60225196  -101750.83736090
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -8039.70292839
  atomic energy  EATOM  =     67142.68628395
  ---------------------------------------------------
  free energy    TOTEN  =      -934.59214020 eV

  energy without entropy =     -934.59214020  energy(sigma->0) =     -934.59214020


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




----------------------------------------- Iteration   21(   2)  ---------------------------------------


    POTLOK:  cpu time    0.03: real time    0.03
    SETDIJ:  cpu time    0.01: real time    0.01
    EDDIAG:  cpu time    0.34: real time    0.34
  RMM-DIIS:  cpu time    0.72: real time    0.73
    ORTHCH:  cpu time    0.12: real time    0.12
       DOS:  cpu time    0.00: real time    0.00
    CHARGE:  cpu time    0.04: real time    0.04
    MIXING:  cpu time    0.00: real time    0.00
    --------------------------------------------
      LOOP:  cpu time    1.27: real time    1.28

 eigenvalue-minimisations  :  4176
 total energy-change (2. order) :-0.3370632E-02  (-0.3813636E-02)
 number of electron     863.9999943 magnetization 
 augmentation part      122.8598811 magnetization 

 Broyden mixing:
  rms(total) = 0.10022E-01    rms(broyden)= 0.99757E-02
  rms(prec ) = 0.10576E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.9372
  0.9372

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      3158.96111844
  Ewald energy   TEWEN  =    -49543.19255982
  -Hartree energ DENC   =    -17288.66544918
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      3631.59766279
  PAW double counting   =    101753.35557521  -101749.59320750
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -8039.74493471
  atomic energy  EATOM  =     67142.68628395
  ---------------------------------------------------
  free energy    TOTEN  =      -934.59551083 eV

  energy without entropy =     -934.59551083  energy(sigma->0) =     -934.59551083


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




----------------------------------------- Iteration   21(   3)  ---------------------------------------


    POTLOK:  cpu time    0.03: real time    0.03
    SETDIJ:  cpu time    0.01: real time    0.01
    EDDIAG:  cpu time    0.34: real time    0.34
  RMM-DIIS:  cpu time    0.87: real time    0.87
    ORTHCH:  cpu time    0.12: real time    0.12
       DOS:  cpu time    0.00: real time    0.00
    CHARGE:  cpu time    0.04: real time    0.04
    MIXING:  cpu time    0.00: real time    0.00
    --------------------------------------------
      LOOP:  cpu time    1.41: real time    1.42

 eigenvalue-minimisations  :  5049
 total energy-change (2. order) : 0.2760885E-03  (-0.1220660E-03)
 number of electron     863.9999943 magnetization 
 augmentation part      122.8595792 magnetization 

 Broyden mixing:
  rms(total) = 0.64809E-02    rms(broyden)= 0.64747E-02
  rms(prec ) = 0.68677E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.6526
  1.0563  2.2489

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      3158.96111844
  Ewald energy   TEWEN  =    -49543.19255982
  -Hartree energ DENC   =    -17288.70439329
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      3631.60010806
  PAW double counting   =    101752.79520563  -101749.03335927
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -8039.70763844
  atomic energy  EATOM  =     67142.68628395
  ---------------------------------------------------
  free energy    TOTEN  =      -934.59523474 eV

  energy without entropy =     -934.59523474  energy(sigma->0) =     -934.59523474


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




----------------------------------------- Iteration   21(   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    0.76: real time    0.76
    ORTHCH:  cpu time    0.12: real time    0.12
       DOS:  cpu time    0.00: real time    0.00
    CHARGE:  cpu time    0.04: real time    0.04
    MIXING:  cpu time    0.00: real time    0.00
    --------------------------------------------
      LOOP:  cpu time    1.30: real time    1.31

 eigenvalue-minimisations  :  4334
 total energy-change (2. order) : 0.7383061E-04  (-0.7797133E-04)
 number of electron     863.9999943 magnetization 
 augmentation part      122.8591641 magnetization 

 Broyden mixing:
  rms(total) = 0.21644E-02    rms(broyden)= 0.21615E-02
  rms(prec ) = 0.22931E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.3020
  2.1913  0.9916  0.7232

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      3158.96111844
  Ewald energy   TEWEN  =    -49543.19255982
  -Hartree energ DENC   =    -17288.72955761
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      3631.60166892
  PAW double counting   =    101751.82132940  -101748.05847115
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -8039.68497303
  atomic energy  EATOM  =     67142.68628395
  ---------------------------------------------------
  free energy    TOTEN  =      -934.59516091 eV

  energy without entropy =     -934.59516091  energy(sigma->0) =     -934.59516091


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




----------------------------------------- Iteration   21(   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    1.16: real time    1.17
    ORTHCH:  cpu time    0.12: real time    0.12
       DOS:  cpu time    0.00: real time    0.00
    CHARGE:  cpu time    0.04: real time    0.04
    MIXING:  cpu time    0.00: real time    0.00
    --------------------------------------------
      LOOP:  cpu time    1.70: real time    1.71

 eigenvalue-minimisations  :  6570
 total energy-change (2. order) : 0.1424555E-04  (-0.5365690E-05)
 number of electron     863.9999943 magnetization 
 augmentation part      122.8591798 magnetization 

 Broyden mixing:
  rms(total) = 0.12933E-02    rms(broyden)= 0.12931E-02
  rms(prec ) = 0.13658E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.4160
  2.1043  0.8832  1.3382  1.3382

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      3158.96111844
  Ewald energy   TEWEN  =    -49543.19255982
  -Hartree energ DENC   =    -17288.71958191
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      3631.60091481
  PAW double counting   =    101751.73567857  -101747.97241117
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -8039.69458952
  atomic energy  EATOM  =     67142.68628395
  ---------------------------------------------------
  free energy    TOTEN  =      -934.59514667 eV

  energy without entropy =     -934.59514667  energy(sigma->0) =     -934.59514667


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




----------------------------------------- Iteration   21(   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    1.03: 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    1.57: real time    1.58

 eigenvalue-minimisations  :  5425
 total energy-change (2. order) :-0.8688221E-06  (-0.5659596E-05)
 number of electron     863.9999943 magnetization 
 augmentation part      122.8593188 magnetization 

 Broyden mixing:
  rms(total) = 0.68663E-03    rms(broyden)= 0.68574E-03
  rms(prec ) = 0.73449E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.3662
  2.3475  1.0812  1.0812  1.1605  1.1605

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      3158.96111844
  Ewald energy   TEWEN  =    -49543.19255982
  -Hartree energ DENC   =    -17288.70797665
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      3631.60001914
  PAW double counting   =    101751.49478317  -101747.73062793
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -8039.70618783
  atomic energy  EATOM  =     67142.68628395
  ---------------------------------------------------
  free energy    TOTEN  =      -934.59514754 eV

  energy without entropy =     -934.59514754  energy(sigma->0) =     -934.59514754


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




----------------------------------------- Iteration   21(   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    0.91: 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  :  4864
 total energy-change (2. order) : 0.7195049E-06  (-0.1318330E-05)
 number of electron     863.9999943 magnetization 
 augmentation part      122.8592644 magnetization 

 Broyden mixing:
  rms(total) = 0.27054E-03    rms(broyden)= 0.27037E-03
  rms(prec ) = 0.28384E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.4505
  2.5928  2.0970  1.0316  1.0316  0.9251  1.0248

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      3158.96111844
  Ewald energy   TEWEN  =    -49543.19255982
  -Hartree energ DENC   =    -17288.71385105
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      3631.60047643
  PAW double counting   =    101751.54952685  -101747.78538169
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -8039.70075992
  atomic energy  EATOM  =     67142.68628395
  ---------------------------------------------------
  free energy    TOTEN  =      -934.59514682 eV

  energy without entropy =     -934.59514682  energy(sigma->0) =     -934.59514682


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




----------------------------------------- Iteration   21(   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    0.53: 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    1.03: real time    1.04

 eigenvalue-minimisations  :  2656
 total energy-change (2. order) :-0.6721530E-07  (-0.1657434E-06)
 number of electron     863.9999943 magnetization 
 augmentation part      122.8592644 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      3158.96111844
  Ewald energy   TEWEN  =    -49543.19255982
  -Hartree energ DENC   =    -17288.71376814
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      3631.60048609
  PAW double counting   =    101751.56151451  -101747.79699235
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -8039.70122956
  atomic energy  EATOM  =     67142.68628395
  ---------------------------------------------------
  free energy    TOTEN  =      -934.59514688 eV

  energy without entropy =     -934.59514688  energy(sigma->0) =     -934.59514688


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




 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 -71.5272       2 -71.4710       3 -71.5125       4 -71.5128       5 -71.4710
       6 -71.5272       7 -71.4899       8 -71.4668       9 -71.4713      10 -71.4714
      11 -71.4673      12 -71.4897      13 -71.4774      14 -71.4548      15 -71.4919
      16 -71.4913      17 -71.4551      18 -71.4770      19 -71.4774      20 -71.4852
      21 -71.4782      22 -71.4775      23 -71.4857      24 -71.4778      25 -71.4913
      26 -71.4876      27 -71.5320      28 -71.5318      29 -71.4878      30 -71.4916
      31 -71.5078      32 -71.4909      33 -71.5207      34 -71.5204      35 -71.4914
      36 -71.5082      37 -71.7308      38 -71.7289      39 -71.6870      40 -71.6866
      41 -71.7292      42 -71.7310      43 -71.7349      44 -71.7317      45 -71.6946
      46 -71.6944      47 -71.7322      48 -71.7360      49 -71.7275      50 -71.7307
      51 -71.7180      52 -71.7178      53 -71.7308      54 -71.7283      55 -71.7034
      56 -71.6949      57 -71.7048      58 -71.7042      59 -71.6950      60 -71.7032
      61 -71.7355      62 -71.6937      63 -71.6865      64 -71.6863      65 -71.6935
      66 -71.7357      67 -71.7429      68 -71.6922      69 -71.7092      70 -71.7087
      71 -71.6919      72 -71.7435      73 -71.3443      74 -71.0879      75 -71.1501
      76 -71.1500      77 -71.0882      78 -71.3451      79 -44.6600      80 -44.5858
      81 -44.6212      82 -44.6210      83 -44.5858      84 -44.6608      85 -44.6863
      86 -44.6030      87 -44.6105      88 -44.6103      89 -44.6031      90 -44.6869
      91 -44.6173      92 -44.5895      93 -44.6244      94 -44.6241      95 -44.5896
      96 -44.6175      97 -44.7959      98 -44.9492      99 -44.8827     100 -44.9496
     101 -44.7961     102 -44.8833     103 -44.8351     104 -44.8645     105 -44.9068
     106 -44.9061     107 -44.8643     108 -44.8353     109 -86.5626     110 -86.5428
     111 -86.5497     112 -86.5494     113 -86.5426     114 -86.5631     115 -86.5662
     116 -86.5404     117 -86.5282     118 -86.5280     119 -86.5404     120 -86.5663
     121 -86.5630     122 -86.5397     123 -86.5449     124 -86.5444     125 -86.5397
     126 -86.5634     127 -35.8008     128 -35.7632     129 -36.3085     130 -36.3065
     131 -35.7629     132 -35.7998
 
 
 
 E-fermi :   2.0574     XC(G=0): -10.0061     alpha+bet :-11.5698


 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -36.0565      2.00000
      2     -36.0561      2.00000
      3     -36.0215      2.00000
      4     -36.0209      2.00000
      5     -35.9976      2.00000
      6     -35.9970      2.00000
      7     -35.9858      2.00000
      8     -35.9856      2.00000
      9     -35.9532      2.00000
     10     -35.9531      2.00000
     11     -35.9183      2.00000
     12     -35.9181      2.00000
     13     -35.8079      2.00000
     14     -35.8073      2.00000
     15     -35.7885      2.00000
     16     -35.7876      2.00000
     17     -35.7485      2.00000
     18     -35.7482      2.00000
     19     -35.7465      2.00000
     20     -35.7463      2.00000
     21     -35.7442      2.00000
     22     -35.7439      2.00000
     23     -35.7340      2.00000
     24     -35.7339      2.00000
     25     -35.7264      2.00000
     26     -35.7259      2.00000
     27     -35.7130      2.00000
     28     -35.7125      2.00000
     29     -35.7096      2.00000
     30     -35.7087      2.00000
     31     -18.3183      2.00000
     32     -18.2989      2.00000
     33     -18.2932      2.00000
     34     -18.2786      2.00000
     35     -18.2685      2.00000
     36     -18.2560      2.00000
     37     -18.2536      2.00000
     38     -18.2481      2.00000
     39     -18.2475      2.00000
     40     -18.2261      2.00000
     41     -18.2211      2.00000
     42     -18.1705      2.00000
     43     -18.1650      2.00000
     44     -18.1589      2.00000
     45     -18.1505      2.00000
     46     -18.1504      2.00000
     47     -18.0706      2.00000
     48     -18.0648      2.00000
     49     -17.5644      2.00000
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    268      -2.3369      2.00000
    269      -2.3323      2.00000
    270      -2.3194      2.00000
    271      -2.2870      2.00000
    272      -2.2852      2.00000
    273      -2.2080      2.00000
    274      -2.1405      2.00000
    275      -1.8743      2.00000
    276      -1.7170      2.00000
    277      -1.0585      2.00000
    278      -0.9958      2.00000
    279      -0.9932      2.00000
    280      -0.9847      2.00000
    281      -0.9823      2.00000
    282      -0.9639      2.00000
    283      -0.9545      2.00000
    284      -0.8452      2.00000
    285      -0.8297      2.00000
    286      -0.8181      2.00000
    287      -0.7988      2.00000
    288      -0.7954      2.00000
    289      -0.7786      2.00000
    290      -0.7765      2.00000
    291      -0.7559      2.00000
    292      -0.6818      2.00000
    293      -0.6800      2.00000
    294      -0.6160      2.00000
    295      -0.6140      2.00000
    296      -0.5936      2.00000
    297      -0.5764      2.00000
    298      -0.5717      2.00000
    299      -0.5590      2.00000
    300      -0.5513      2.00000
    301      -0.5497      2.00000
    302      -0.5413      2.00000
    303      -0.5310      2.00000
    304      -0.4867      2.00000
    305      -0.4846      2.00000
    306      -0.4832      2.00000
    307      -0.4722      2.00000
    308      -0.4694      2.00000
    309      -0.4561      2.00000
    310      -0.4560      2.00000
    311      -0.4313      2.00000
    312      -0.4227      2.00000
    313      -0.4171      2.00000
    314      -0.3971      2.00000
    315      -0.3958      2.00000
    316      -0.3479      2.00000
    317      -0.3467      2.00000
    318      -0.3333      2.00000
    319      -0.3194      2.00000
    320      -0.3167      2.00000
    321      -0.3124      2.00000
    322      -0.2924      2.00000
    323      -0.2795      2.00000
    324      -0.2536      2.00000
    325      -0.2492      2.00000
    326      -0.2429      2.00000
    327      -0.2084      2.00000
    328      -0.1972      2.00000
    329      -0.1968      2.00000
    330      -0.1546      2.00000
    331      -0.1017      2.00000
    332      -0.0946      2.00000
    333      -0.0533      2.00000
    334      -0.0430      2.00000
    335      -0.0398      2.00000
    336      -0.0322      2.00000
    337       0.0227      2.00000
    338       0.0486      2.00000
    339       0.0621      2.00000
    340       0.0966      2.00000
    341       0.1122      2.00000
    342       0.1128      2.00000
    343       0.1444      2.00000
    344       0.1499      2.00000
    345       0.1668      2.00000
    346       0.1705      2.00000
    347       0.1731      2.00000
    348       0.1870      2.00000
    349       0.2093      2.00000
    350       0.2137      2.00000
    351       0.2299      2.00000
    352       0.2302      2.00000
    353       0.2780      2.00000
    354       0.3088      2.00000
    355       0.3154      2.00000
    356       0.3346      2.00000
    357       0.3405      2.00000
    358       0.4202      2.00000
    359       0.4362      2.00000
    360       0.4536      2.00000
    361       0.4758      2.00000
    362       0.5007      2.00000
    363       0.5050      2.00000
    364       0.5069      2.00000
    365       0.5195      2.00000
    366       0.5640      2.00000
    367       0.8273      2.00000
    368       0.8656      2.00000
    369       0.9207      2.00000
    370       0.9278      2.00000
    371       0.9354      2.00000
    372       0.9554      2.00000
    373       0.9851      2.00000
    374       1.0176      2.00000
    375       1.0625      2.00000
    376       1.0677      2.00000
    377       1.0903      2.00000
    378       1.0959      2.00000
    379       1.1374      2.00000
    380       1.1445      2.00000
    381       1.1510      2.00000
    382       1.1579      2.00000
    383       1.1793      2.00000
    384       1.1958      2.00000
    385       1.2071      2.00000
    386       1.2171      2.00000
    387       1.2250      2.00000
    388       1.2297      2.00000
    389       1.2412      2.00000
    390       1.2448      2.00000
    391       1.2636      2.00000
    392       1.2657      2.00000
    393       1.2860      2.00000
    394       1.2967      2.00000
    395       1.3159      2.00000
    396       1.3188      2.00000
    397       1.3383      2.00000
    398       1.3392      2.00000
    399       1.3447      2.00000
    400       1.3670      2.00000
    401       1.3706      2.00000
    402       1.3901      2.00000
    403       1.4047      2.00000
    404       1.4189      2.00000
    405       1.4413      2.00000
    406       1.4443      2.00000
    407       1.4651      2.00000
    408       1.4736      2.00000
    409       1.4843      2.00000
    410       1.4865      2.00000
    411       1.5088      2.00000
    412       1.5176      2.00000
    413       1.5483      2.00000
    414       1.5514      2.00000
    415       1.5570      2.00000
    416       1.5687      2.00000
    417       1.5705      2.00000
    418       1.5867      2.00000
    419       1.5935      2.00000
    420       1.6059      2.00000
    421       1.6124      2.00000
    422       1.6318      2.00000
    423       1.6376      2.00000
    424       1.6665      2.00000
    425       1.6708      2.00000
    426       1.7414      2.00000
    427       1.7760      2.00000
    428       1.7783      2.00000
    429       1.7956      2.00000
    430       1.8029      2.00000
    431       1.8031      2.00000
    432       1.8171      2.00000
    433       7.5978      0.00000
    434       8.1092      0.00000
    435       8.1236      0.00000
    436       8.1743      0.00000
    437       8.1895      0.00000
    438       8.4099      0.00000
    439       8.4474      0.00000
    440       8.4588      0.00000
    441       8.4712      0.00000
    442       8.4811      0.00000
    443       8.5147      0.00000
    444       8.5528      0.00000
    445       8.5548      0.00000
    446       8.6064      0.00000
    447       8.6321      0.00000
    448       8.6537      0.00000
    449       8.6743      0.00000
    450       8.7540      0.00000
    451       8.7718      0.00000
    452       8.7814      0.00000
    453       8.8287      0.00000
    454       8.8396      0.00000
    455       8.8780      0.00000
    456       8.8842      0.00000
    457       8.8947      0.00000
    458       8.9037      0.00000
    459       8.9171      0.00000
    460       8.9269      0.00000
    461       8.9375      0.00000
    462       8.9671      0.00000
    463       8.9819      0.00000
    464       8.9976      0.00000
    465       9.0238      0.00000
    466       9.0775      0.00000
    467       9.0853      0.00000
    468       9.0955      0.00000
    469       9.1306      0.00000
    470       9.1440      0.00000
    471       9.1448      0.00000
    472       9.1685      0.00000
    473       9.1693      0.00000
    474       9.1809      0.00000
    475       9.2236      0.00000
    476       9.2269      0.00000
    477       9.2387      0.00000
    478       9.2452      0.00000
    479       9.2517      0.00000
    480       9.2770      0.00000
    481       9.3042      0.00000
    482       9.3181      0.00000
    483       9.3244      0.00000
    484       9.3439      0.00000
    485       9.3602      0.00000
    486       9.3623      0.00000
    487       9.3728      0.00000
    488       9.3835      0.00000
    489       9.3856      0.00000
    490       9.4043      0.00000
    491       9.4093      0.00000
    492       9.4111      0.00000
    493       9.4226      0.00000
    494       9.4368      0.00000
    495       9.4475      0.00000
    496       9.4533      0.00000
    497       9.4612      0.00000
    498       9.4688      0.00000
    499       9.4729      0.00000
    500       9.4862      0.00000
    501       9.4883      0.00000
    502       9.5025      0.00000
    503       9.5122      0.00000
    504       9.5459      0.00000
    505       9.5675      0.00000
    506       9.5766      0.00000
    507       9.5925      0.00000
    508       9.6081      0.00000
    509       9.6452      0.00000
    510       9.6493      0.00000
    511       9.6751      0.00000
    512       9.6839      0.00000
    513       9.7009      0.00000
    514       9.7101      0.00000
    515       9.7491      0.00000
    516       9.7557      0.00000
    517       9.7580      0.00000
    518       9.7872      0.00000
    519       9.8083      0.00000
    520       9.8416      0.00000
    521       9.8441      0.00000
    522       9.8695      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
 12.379 -15.078   0.025  -0.066  -0.041  -0.032   0.083   0.051
-15.078  18.386  -0.032   0.084   0.052   0.041  -0.106  -0.066
  0.025  -0.032  -8.574   0.029   0.020  10.318  -0.038  -0.026
 -0.066   0.084   0.029  -8.650  -0.051  -0.038  10.419   0.068
 -0.041   0.052   0.020  -0.051  -8.599  -0.026   0.068  10.351
 -0.032   0.041  10.318  -0.038  -0.026 -12.268   0.052   0.035
  0.083  -0.106  -0.038  10.419   0.068   0.052 -12.404  -0.092
  0.051  -0.066  -0.026   0.068  10.351   0.035  -0.092 -12.312
 total augmentation occupancy for first ion, spin component:           1
  2.914   0.519  -0.095   0.250   0.157  -0.041   0.110   0.069
  0.519   0.137  -0.090   0.234   0.146  -0.022   0.061   0.038
 -0.095  -0.090   2.210  -0.043  -0.041   0.265  -0.041  -0.030
  0.250   0.234  -0.043   2.378   0.106  -0.040   0.379   0.077
  0.157   0.146  -0.041   0.106   2.251  -0.030   0.077   0.299
 -0.041  -0.022   0.265  -0.040  -0.030   0.036  -0.012  -0.009
  0.110   0.061  -0.041   0.379   0.077  -0.012   0.070   0.023
  0.069   0.038  -0.030   0.077   0.299  -0.009   0.023   0.047


------------------------ 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    0.44: real time    0.44
    STRESS:  cpu time    1.33: real time    1.33
    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  3158.96112  3158.96112  3158.96112
  Ewald  -16856.19238-16840.18917-15847.27910     5.41832    -3.93075   -90.05343
  Hartree  5609.69547  5618.63319  6060.38397     1.86432    -5.57082   -26.63362
  E(xc)   -4053.22130 -4053.26524 -4048.52016     0.02873    -0.02026    -0.27237
  Local   -2017.17357 -2045.27187 -3393.31341    -6.19379     7.80825    99.82895
  n-local -2180.33319 -2181.01281 -2195.68665    -0.01328     0.39040    -0.58869
  augment  1164.03984  1164.36294  1163.99910    -0.08686     0.12483     1.08912
  Kinetic 15127.83994 15133.55499 15055.85760    -0.88826     0.97335    18.25977
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total     -46.38405   -44.22684   -45.59753     0.12918    -0.22499     1.62974
  in kB     -45.35771   -43.24823   -44.58860     0.12632    -0.22001     1.59367
  external pressure =      -44.40 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
 -----------------------------------------------------------------------------------------------
   0.863E+02 -.541E+00 0.101E+03   -.103E+03 0.109E+02 -.128E+03   0.167E+02 -.104E+02 0.269E+02   -.159E-03 0.156E-03 -.125E-04
   0.834E+02 -.154E+01 0.919E+02   -.986E+02 0.128E+02 -.120E+03   0.152E+02 -.113E+02 0.278E+02   -.484E-04 0.482E-04 0.251E-03
   0.931E+02 0.689E+01 0.113E+03   -.110E+03 0.271E+01 -.140E+03   0.172E+02 -.963E+01 0.270E+02   0.181E-04 0.168E-03 -.226E-03
   -.931E+02 -.688E+01 -.113E+03   0.110E+03 -.272E+01 0.140E+03   -.172E+02 0.963E+01 -.270E+02   -.251E-04 -.168E-03 0.221E-03
   -.835E+02 0.154E+01 -.919E+02   0.986E+02 -.128E+02 0.120E+03   -.152E+02 0.113E+02 -.278E+02   0.512E-04 -.479E-04 -.269E-03
   -.863E+02 0.531E+00 -.101E+03   0.103E+03 -.109E+02 0.128E+03   -.167E+02 0.104E+02 -.269E+02   0.155E-03 -.157E-03 0.359E-04
   -.451E+02 0.745E+02 0.100E+03   0.454E+02 -.945E+02 -.127E+03   -.293E+00 0.200E+02 0.271E+02   0.134E-03 -.680E-04 -.995E-04
   -.401E+02 0.755E+02 0.920E+02   0.384E+02 -.948E+02 -.119E+03   0.170E+01 0.194E+02 0.274E+02   -.183E-04 0.724E-04 0.264E-03
   -.517E+02 0.792E+02 0.110E+03   0.534E+02 -.996E+02 -.137E+03   -.164E+01 0.204E+02 0.266E+02   0.897E-04 0.792E-04 -.969E-04
   0.517E+02 -.792E+02 -.110E+03   -.534E+02 0.996E+02 0.137E+03   0.164E+01 -.204E+02 -.266E+02   -.899E-04 -.804E-04 0.885E-04
   0.402E+02 -.755E+02 -.920E+02   -.385E+02 0.949E+02 0.119E+03   -.170E+01 -.194E+02 -.274E+02   0.241E-04 -.739E-04 -.278E-03
   0.451E+02 -.745E+02 -.100E+03   -.454E+02 0.945E+02 0.127E+03   0.299E+00 -.200E+02 -.271E+02   -.133E-03 0.728E-04 0.127E-03
   -.427E+02 -.773E+02 0.994E+02   0.596E+02 0.865E+02 -.127E+03   -.170E+02 -.927E+01 0.277E+02   -.114E-03 0.838E-04 -.162E-03
   -.429E+02 -.715E+02 0.931E+02   0.600E+02 0.795E+02 -.121E+03   -.171E+02 -.795E+01 0.279E+02   -.958E-06 -.274E-04 0.227E-03
   -.418E+02 -.826E+02 0.112E+03   0.583E+02 0.931E+02 -.139E+03   -.166E+02 -.105E+02 0.271E+02   -.188E-03 0.553E-04 -.149E-03
   0.417E+02 0.825E+02 -.112E+03   -.583E+02 -.931E+02 0.139E+03   0.166E+02 0.105E+02 -.271E+02   0.189E-03 -.497E-04 0.138E-03
   0.429E+02 0.715E+02 -.931E+02   -.601E+02 -.795E+02 0.121E+03   0.171E+02 0.795E+01 -.279E+02   -.594E-05 0.299E-04 -.241E-03
   0.427E+02 0.773E+02 -.994E+02   -.596E+02 -.865E+02 0.127E+03   0.170E+02 0.927E+01 -.277E+02   0.109E-03 -.875E-04 0.192E-03
   -.885E+02 -.126E+01 0.961E+02   0.105E+03 -.890E+01 -.123E+03   -.166E+02 0.101E+02 0.273E+02   0.127E-05 -.132E-03 -.275E-03
   -.105E+03 -.724E+01 0.106E+03   0.123E+03 -.129E+01 -.132E+03   -.187E+02 0.853E+01 0.265E+02   0.112E-04 -.437E-04 -.101E-03
   -.897E+02 -.371E+01 0.106E+03   0.107E+03 -.573E+01 -.133E+03   -.174E+02 0.941E+01 0.270E+02   0.491E-03 0.251E-03 0.721E-03
   0.897E+02 0.370E+01 -.106E+03   -.107E+03 0.573E+01 0.133E+03   0.174E+02 -.940E+01 -.270E+02   -.480E-03 -.249E-03 -.709E-03
   0.105E+03 0.723E+01 -.106E+03   -.123E+03 0.130E+01 0.132E+03   0.187E+02 -.853E+01 -.265E+02   -.909E-05 0.430E-04 0.931E-04
   0.885E+02 0.127E+01 -.961E+02   -.105E+03 0.889E+01 0.123E+03   0.166E+02 -.101E+02 -.273E+02   -.574E-05 0.131E-03 0.268E-03
   0.441E+02 -.726E+02 0.921E+02   -.425E+02 0.917E+02 -.119E+03   -.161E+01 -.191E+02 0.272E+02   -.126E-03 0.485E-05 -.485E-03
   0.589E+02 -.848E+02 0.106E+03   -.599E+02 0.105E+03 -.133E+03   0.101E+01 -.199E+02 0.268E+02   -.327E-04 0.184E-04 -.113E-03
   0.484E+02 -.751E+02 0.109E+03   -.480E+02 0.943E+02 -.136E+03   -.367E+00 -.192E+02 0.272E+02   0.458E-03 -.415E-03 0.399E-03
   -.484E+02 0.751E+02 -.109E+03   0.481E+02 -.943E+02 0.136E+03   0.367E+00 0.192E+02 -.272E+02   -.455E-03 0.410E-03 -.392E-03
   -.589E+02 0.848E+02 -.106E+03   0.599E+02 -.105E+03 0.133E+03   -.102E+01 0.199E+02 -.268E+02   0.365E-04 -.156E-04 0.101E-03
   -.441E+02 0.727E+02 -.921E+02   0.425E+02 -.917E+02 0.119E+03   0.162E+01 0.191E+02 -.272E+02   0.129E-03 -.524E-05 0.482E-03
   0.464E+02 0.754E+02 0.896E+02   -.642E+02 -.844E+02 -.116E+03   0.178E+02 0.892E+01 0.267E+02   0.124E-03 -.185E-04 -.535E-03
   0.461E+02 0.954E+02 0.105E+03   -.631E+02 -.107E+03 -.131E+03   0.170E+02 0.114E+02 0.265E+02   0.512E-04 -.505E-06 -.992E-04
   0.437E+02 0.821E+02 0.107E+03   -.606E+02 -.930E+02 -.134E+03   0.169E+02 0.108E+02 0.269E+02   0.106E-03 -.240E-04 0.525E-03
   -.437E+02 -.821E+02 -.107E+03   0.606E+02 0.929E+02 0.134E+03   -.169E+02 -.108E+02 -.269E+02   -.112E-03 0.226E-04 -.517E-03
   -.461E+02 -.954E+02 -.105E+03   0.631E+02 0.107E+03 0.131E+03   -.170E+02 -.114E+02 -.265E+02   -.569E-04 0.230E-05 0.867E-04
   -.465E+02 -.755E+02 -.896E+02   0.643E+02 0.844E+02 0.116E+03   -.178E+02 -.892E+01 -.267E+02   -.124E-03 0.228E-04 0.535E-03
   -.605E+02 -.296E+02 -.201E+01   0.862E+02 0.495E+02 0.217E+01   -.256E+02 -.198E+02 -.163E+00   0.304E-03 -.234E-03 -.314E-03
   -.644E+02 -.218E+02 -.438E+01   0.903E+02 0.407E+02 0.377E+01   -.259E+02 -.188E+02 0.608E+00   0.278E-04 0.157E-05 0.240E-03
   -.647E+02 -.264E+02 0.724E+01   0.904E+02 0.461E+02 -.708E+01   -.256E+02 -.197E+02 -.125E+00   0.102E-03 -.396E-04 0.329E-04
   0.648E+02 0.264E+02 -.728E+01   -.904E+02 -.461E+02 0.712E+01   0.256E+02 0.197E+02 0.123E+00   -.948E-04 0.495E-04 -.373E-04
   0.644E+02 0.218E+02 0.441E+01   -.903E+02 -.407E+02 -.380E+01   0.259E+02 0.188E+02 -.605E+00   -.227E-04 -.116E-05 -.252E-03
   0.605E+02 0.297E+02 0.200E+01   -.862E+02 -.495E+02 -.216E+01   0.256E+02 0.198E+02 0.163E+00   -.286E-03 0.240E-03 0.332E-03
   0.544E+02 -.442E+02 -.527E+01   -.842E+02 0.564E+02 0.555E+01   0.297E+02 -.122E+02 -.278E+00   0.377E-03 -.206E-03 -.317E-03
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 -----------------------------------------------------------------------------------------------
   0.370E-01 0.143E-02 0.266E-01   0.846E-13 -.181E-12 0.142E-12   -.353E-01 -.192E-02 -.262E-01   -.163E-04 -.959E-05 0.112E-04
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      2.86740      0.71549      0.46570         0.000802      0.000983      0.002178
      2.95669      0.75229      7.34975        -0.004005     -0.000493      0.003790
      2.86656      0.70053     14.30146         0.017553     -0.027273      0.019536
      1.91063      7.57177      6.43328        -0.016618      0.026701     -0.019553
      1.82133      7.52032     13.38472         0.004259     -0.000044     -0.001598
      1.91014      7.55706     20.26873        -0.000956     -0.000539     -0.003556
      7.53666      2.11070      0.47679         0.000646      0.039002     -0.000959
      7.44267      2.16254      7.37016         0.001072      0.005351     -0.006500
      7.59141      2.09558     14.32522        -0.005676     -0.014191     -0.009167
     -2.81378      6.17689      6.40940         0.006493      0.014586      0.009103
     -2.66493      6.10994     13.36437        -0.001790     -0.003924      0.008920
     -2.75968      6.16187     20.25771        -0.000407     -0.040082     -0.000817
      3.93270      5.39827      0.46131         0.009305     -0.015443      0.014627
      3.93195      5.34771      7.36340         0.006966     -0.005241     -0.000036
      3.93281      5.46745     14.30619         0.021280     -0.014398     -0.000234
      0.84489      2.80481      6.42833        -0.021994      0.013840      0.000668
      0.84575      2.92475     13.37119        -0.007118      0.004447      0.001643
      0.84453      2.87414     20.27321        -0.007219      0.016488     -0.016997
      1.87325      7.56356      3.92635         0.016054     -0.027116     -0.006680
      2.00074      7.63123     10.89180        -0.001892      0.000887      0.002182
      1.92706      7.59050     17.76631        -0.057083     -0.028502     -0.000482
      2.84981      0.68157      2.96805         0.056582      0.028994      0.000960
      2.77685      0.64110      9.84273         0.001514     -0.000699     -0.002413
      2.90452      0.70895     16.80827        -0.016492      0.027308      0.009308
     -2.67233      6.09669      3.91402        -0.010107     -0.013756     -0.004783
     -2.77480      6.15742     10.86683         0.001276      0.003910     -0.004364
     -2.72408      6.14045     17.75678        -0.042103      0.011869     -0.058306
      7.50125      2.13205      2.97772         0.041922     -0.011743      0.058582
      7.55285      2.11499      9.86768        -0.001807     -0.004428      0.005461
      7.44972      2.17570     16.82053         0.010792      0.014066      0.005591
      0.80658      2.87701      3.92970         0.001415      0.021969      0.015783
      0.81992      2.75929     10.87355        -0.002366     -0.001015      0.003396
      0.82289      2.78840     17.76641        -0.031272     -0.007031     -0.001345
      3.95451      5.48400      2.96819         0.031880      0.007376      0.000433
      3.95780      5.51336      9.86105         0.003056      0.000685     -0.002437
      3.97077      5.39517     16.80483        -0.000781     -0.021770     -0.015587
     -0.84907      4.02621      1.72883         0.011964      0.025670     -0.001633
     -0.83822      4.02039      8.61875        -0.004001     -0.004162     -0.003562
     -0.85253      4.04225     15.56079        -0.006580     -0.006489      0.035851
      5.63012      4.23026      5.17391         0.006060      0.005530     -0.035782
      5.61610      4.25207     12.11575         0.002976      0.003839      0.003657
      5.62654      4.24606     19.00567        -0.013529     -0.026121      0.001575
      1.70768      5.50589      1.73911        -0.032553      0.004003      0.000385
      1.71027      5.53154      8.64530        -0.004657      0.002251     -0.002707
      1.71320      5.52148     15.58035        -0.006787     -0.015889     -0.014245
      3.06429      2.75086      5.15403         0.008945      0.015071      0.013742
      3.06748      2.74090     12.08928         0.005160     -0.002685      0.003120
      3.06965      2.76660     18.99552         0.035793     -0.004468     -0.000645
     -0.86998      6.98728      1.70735        -0.002166      0.002996     -0.000575
     -0.87711      6.98321      8.60707         0.002156     -0.004036     -0.000181
     -0.84872      6.99494     15.54378        -0.011796      0.030841     -0.007651
      5.62622      1.27739      5.19078         0.012077     -0.027418      0.007814
      5.65485      1.28920     12.12747        -0.003005      0.005386      0.000171
      5.64734      1.28511     19.02712         0.001825     -0.001581     -0.000190
      5.02042      1.02445      1.73091        -0.076331     -0.052288     -0.027446
      5.02287      1.01481      8.73415        -0.000647      0.004804      0.003561
      5.03727      1.03506     15.53554        -0.003372      0.000115     -0.038041
     -0.25978      7.23741      5.19868         0.004097     -0.000637      0.038419
     -0.24512      7.25756     12.00068         0.000800     -0.004155     -0.003298
     -0.24327      7.24798     19.00408         0.078632      0.053633      0.026555
      6.14821      3.81597      1.70195        -0.033851      0.018619      0.007355
      6.15187      3.85423      8.69216         0.002238     -0.004235     -0.004564
      6.14791      3.82720     15.46852        -0.035662      0.010376      0.048495
     -1.37032      4.44518      5.26596         0.034275     -0.008416     -0.047979
     -1.37402      4.41825     12.04258        -0.002171      0.003840      0.004837
     -1.37088      4.45673     19.03261         0.034935     -0.019218     -0.007545
      3.17132      3.40412      1.78082         0.030410      0.034594     -0.013544
      3.14551      3.40340      8.73024        -0.001622      0.007691     -0.000977
      3.15684      3.40129     15.53018         0.006094     -0.014411      0.002413
      1.62063      4.87099      5.20425        -0.006099      0.014169     -0.002757
      1.63228      4.86906     12.00447         0.002239     -0.007284      0.001471
      1.60599      4.86838     18.95382        -0.029697     -0.036322      0.013069
      0.04435     -0.00651      1.61557        -0.035906      0.032587      0.057350
      9.54375      0.00379      8.26725         0.008705     -0.002125     -0.008926
     -4.76286      8.26314     15.79442        -0.015365      0.008693      0.020693
      9.54032      0.00920      4.94035         0.015286     -0.008804     -0.017247
     -4.76600      8.26867     12.46711        -0.008735      0.002161      0.010228
     -0.04345      0.00665     19.11879         0.037011     -0.032815     -0.059977
      1.20606      2.13332      1.76774        -0.023415     -0.009115     -0.003216
      1.18251      2.04442      8.64513        -0.003872      0.001818      0.003212
      1.19983      2.06856     15.53853        -0.020611      0.007760      0.000637
      3.57760      6.20377      5.19608         0.020813     -0.007879     -0.000715
      3.59526      6.22805     12.08943         0.003192     -0.001532     -0.003246
      3.57128      6.13885     18.96670         0.023409      0.009282      0.003186
      7.17394      0.00195      1.74321         0.009590     -0.021040     -0.015514
      7.18565      0.00728      8.65386         0.002757     -0.000370     -0.005440
      2.39078      8.26475     15.55035        -0.003684      0.007986     -0.008782
      2.38673      0.00773      5.18428         0.003741     -0.007814      0.008190
     -2.40786      8.26519     12.08066        -0.002891      0.000145      0.005727
      2.37924     -0.00193     18.99145        -0.009718      0.020913      0.015592
     -3.55568      6.16409      1.75644        -0.020854     -0.047349      0.001482
      5.95158      6.23285      8.64265        -0.000081     -0.002410      0.002916
     -3.56840      6.18809     15.53442        -0.006779      0.010391      0.009724
      8.34589      2.08432      5.20008         0.006885     -0.010361     -0.009611
     -1.17383      2.03962     12.09194         0.000041      0.002585     -0.002905
     -1.21923      2.10861     18.97811         0.021174      0.048076     -0.001442
      0.02951      5.52272      6.92712        -0.011823     -0.007760      0.006115
      0.02268      5.51893     13.81159        -0.007551     -0.010936      0.003306
      0.03419      5.52175      0.00806        -0.038753     -0.037386      0.003832
      4.75496      2.75343      6.92305         0.007545      0.010900     -0.003659
      4.74821      2.74984     13.80737         0.012002      0.007503     -0.006131
      4.74320      2.75058     20.72654         0.038689      0.037441     -0.003382
      4.80344      2.73512      3.47316        -0.011535      0.011768      0.004759
      4.80060      2.76595     10.40351         0.002470     -0.000778      0.001680
      4.79385      2.74539     17.27576         0.021174      0.034326      0.000579
     -0.01659      5.52690      3.45875        -0.020711     -0.034080     -0.000823
     -0.02279      5.50655     10.33111        -0.002491      0.000514     -0.001955
     -0.02583      5.53757     17.26141         0.011346     -0.011838     -0.004299
      3.66215      0.24550      1.71843         0.033727      0.048834      0.030324
      3.66733      0.24440      8.63416         0.018615     -0.000245      0.005125
      3.68488      0.25289     15.54652        -0.028231     -0.023375     -0.004555
      1.09267      8.01952      5.18804         0.026643      0.021362      0.001892
      1.11041      8.02804     12.10046        -0.017878     -0.000536     -0.007242
      1.11509      8.02692     19.01607        -0.034340     -0.052680     -0.028169
      7.50572      3.04343      1.71737         0.007772     -0.032792     -0.020901
      7.49620      3.06032      8.63542         0.001848     -0.001356      0.002915
      7.50413      3.05592     15.54120         0.028677      0.017829     -0.037731
     -2.72654      5.21657      5.19341        -0.028481     -0.019816      0.037024
     -2.71835      5.21216     12.09920        -0.000587      0.000521     -0.006931
     -2.72847      5.22907     19.01714        -0.007254      0.034744      0.022475
      3.16088      4.96802      1.73787         0.000529      0.010764     -0.048816
      3.15398      4.96400      8.65050        -0.008591      0.003672      0.000902
      3.15761      4.96293     15.55370        -0.024465      0.036472     -0.006508
      1.61989      3.30931      5.18072         0.022906     -0.034627      0.006540
      1.62379      3.30848     12.08419         0.007216     -0.003064     -0.004129
      1.61655      3.30444     18.99667        -0.007465     -0.010630      0.052048
      0.00229      0.01352      3.96023         0.011701      0.004898      0.020160
     -4.76326      8.26619     13.44543        -0.001209      0.000599     -0.009217
      9.16474     -0.03778     20.03127        -0.056911     -0.006792      0.027709
      0.38694      0.03770      0.70250         0.055978      0.006732     -0.025033
      9.54107      0.00626      7.28895         0.001069     -0.000541      0.008288
     -4.77715      8.25875     16.77462        -0.011657     -0.004811     -0.023626
 -----------------------------------------------------------------------------------
    total drift:                                0.001685     -0.000499      0.000416


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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -934.59514688 eV

  energy  without entropy=     -934.59514688  energy(sigma->0) =     -934.59514688
 
 d Force = 0.3844665E-02[ 0.327E-02, 0.442E-02]  d Energy = 0.3871799E-02-0.271E-04
 d Force =-0.1096082E+00[-0.113E+00,-0.106E+00]  d Ewald  =-0.1096070E+00-0.114E-05


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


    POTLOK:  cpu time    0.04: real time    0.04


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


 stress matrix after NEB project (eV)
    -46.38405      0.12918      1.62974
      0.12918    -44.22684     -0.22499
      1.62974     -0.22499    -45.59753
  FORCES: max atom, RMS     0.098817    0.034427
  FORCE total and by dimension    0.395540    0.078632
  Stress total and by dimension   78.689737   46.384051
 Conjugate gradient step on ions:
 trial-energy change:   -0.003872  1 .order   -0.003845   -0.004421   -0.003268
  (g-gl).g = 0.540E-02      g.g   = 0.577E-02  gl.gl    = 0.459E-02
 g(Force)  = 0.577E-02   g(Stress)= 0.000E+00 ortho     = 0.210E-03
 gamma     =   1.17614
 trial     =   0.73529
 opt step  =   2.20059  (harmonic =   2.81994) maximal distance =0.01332622
 next E    =  -934.598618   (d E  =  -0.00734)


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


    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   :      61334.72 KBytes
  max/ min on nodes  :       5749.38       4785.14

    ORTHCH:  cpu time    0.24: real time    0.25
     LOOP+:  cpu time   13.83: real time   13.90


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


    POTLOK:  cpu time    0.03: real time    0.03
    SETDIJ:  cpu time    0.01: real time    0.01
     EDDAV:  cpu time    1.74: real time    1.74
       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    1.82: real time    1.83

 eigenvalue-minimisations  :  4176
 total energy-change (2. order) : 0.7623966E-02  (-0.6154153E+00)
 number of electron     863.9999938 magnetization 
 augmentation part      122.8605652 magnetization 

 Broyden mixing:
  rms(total) = 0.49506E-01    rms(broyden)= 0.49212E-01
  rms(prec ) = 0.50409E-01
  weight for this iteration     100.00

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      3158.96111844
  Ewald energy   TEWEN  =    -49542.95327430
  -Hartree energ DENC   =    -17288.99239292
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      3631.59857426
  PAW double counting   =    101751.55982098  -101747.79521727
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -8039.65243597
  atomic energy  EATOM  =     67142.68628395
  ---------------------------------------------------
  free energy    TOTEN  =      -934.58752285 eV

  energy without entropy =     -934.58752285  energy(sigma->0) =     -934.58752285


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




----------------------------------------- Iteration   22(   2)  ---------------------------------------


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

 eigenvalue-minimisations  :  4176
 total energy-change (2. order) :-0.1337946E-01  (-0.1514997E-01)
 number of electron     863.9999938 magnetization 
 augmentation part      122.8612992 magnetization 

 Broyden mixing:
  rms(total) = 0.20039E-01    rms(broyden)= 0.19947E-01
  rms(prec ) = 0.21149E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.9354
  0.9354

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      3158.96111844
  Ewald energy   TEWEN  =    -49542.95327430
  -Hartree energ DENC   =    -17288.83463849
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      3631.58588621
  PAW double counting   =    101749.61010022  -101745.85381589
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -8039.80256244
  atomic energy  EATOM  =     67142.68628395
  ---------------------------------------------------
  free energy    TOTEN  =      -934.60090231 eV

  energy without entropy =     -934.60090231  energy(sigma->0) =     -934.60090231


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




----------------------------------------- Iteration   22(   3)  ---------------------------------------


    POTLOK:  cpu time    0.03: real time    0.03
    SETDIJ:  cpu time    0.01: real time    0.01
    EDDIAG:  cpu time    0.34: real time    0.34
  RMM-DIIS:  cpu time    0.88: real time    0.88
    ORTHCH:  cpu time    0.12: real time    0.12
       DOS:  cpu time    0.00: real time    0.00
    CHARGE:  cpu time    0.04: real time    0.04
    MIXING:  cpu time    0.00: real time    0.00
    --------------------------------------------
      LOOP:  cpu time    1.41: real time    1.42

 eigenvalue-minimisations  :  5044
 total energy-change (2. order) : 0.1087812E-02  (-0.4814768E-03)
 number of electron     863.9999938 magnetization 
 augmentation part      122.8603947 magnetization 

 Broyden mixing:
  rms(total) = 0.12959E-01    rms(broyden)= 0.12947E-01
  rms(prec ) = 0.13734E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.6489
  1.0561  2.2416

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      3158.96111844
  Ewald energy   TEWEN  =    -49542.95327430
  -Hartree energ DENC   =    -17288.96007368
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      3631.59397983
  PAW double counting   =    101747.90493081  -101744.15034957
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -8039.68242996
  atomic energy  EATOM  =     67142.68628395
  ---------------------------------------------------
  free energy    TOTEN  =      -934.59981450 eV

  energy without entropy =     -934.59981450  energy(sigma->0) =     -934.59981450


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




----------------------------------------- Iteration   22(   4)  ---------------------------------------


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

 eigenvalue-minimisations  :  4338
 total energy-change (2. order) : 0.2958846E-03  (-0.3132674E-03)
 number of electron     863.9999938 magnetization 
 augmentation part      122.8591173 magnetization 

 Broyden mixing:
  rms(total) = 0.43789E-02    rms(broyden)= 0.43730E-02
  rms(prec ) = 0.46406E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.2994
  2.1820  0.9889  0.7273

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      3158.96111844
  Ewald energy   TEWEN  =    -49542.95327430
  -Hartree energ DENC   =    -17289.05912748
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      3631.60029322
  PAW double counting   =    101744.81693000  -101741.05926872
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -8039.59247371
  atomic energy  EATOM  =     67142.68628395
  ---------------------------------------------------
  free energy    TOTEN  =      -934.59951861 eV

  energy without entropy =     -934.59951861  energy(sigma->0) =     -934.59951861


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




----------------------------------------- Iteration   22(   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    1.22: real time    1.22
    ORTHCH:  cpu time    0.12: real time    0.12
       DOS:  cpu time    0.00: real time    0.00
    CHARGE:  cpu time    0.04: real time    0.04
    MIXING:  cpu time    0.00: real time    0.00
    --------------------------------------------
      LOOP:  cpu time    1.76: real time    1.77

 eigenvalue-minimisations  :  6884
 total energy-change (2. order) : 0.5994234E-04  (-0.2051361E-04)
 number of electron     863.9999938 magnetization 
 augmentation part      122.8590664 magnetization 

 Broyden mixing:
  rms(total) = 0.25959E-02    rms(broyden)= 0.25954E-02
  rms(prec ) = 0.27422E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.4125
  2.1149  0.8856  1.3248  1.3248

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      3158.96111844
  Ewald energy   TEWEN  =    -49542.95327430
  -Hartree energ DENC   =    -17289.02562260
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      3631.59781686
  PAW double counting   =    101744.58042801  -101740.82137016
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -8039.62483887
  atomic energy  EATOM  =     67142.68628395
  ---------------------------------------------------
  free energy    TOTEN  =      -934.59945867 eV

  energy without entropy =     -934.59945867  energy(sigma->0) =     -934.59945867


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




----------------------------------------- Iteration   22(   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    1.05: real time    1.05
    ORTHCH:  cpu time    0.12: real time    0.12
       DOS:  cpu time    0.00: real time    0.00
    CHARGE:  cpu time    0.04: real time    0.05
    MIXING:  cpu time    0.00: real time    0.00
    --------------------------------------------
      LOOP:  cpu time    1.59: real time    1.60

 eigenvalue-minimisations  :  5752
 total energy-change (2. order) :-0.2734378E-05  (-0.2210899E-04)
 number of electron     863.9999938 magnetization 
 augmentation part      122.8594564 magnetization 

 Broyden mixing:
  rms(total) = 0.13639E-02    rms(broyden)= 0.13621E-02
  rms(prec ) = 0.14588E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.3641
  2.3411  1.0806  1.0806  1.1591  1.1591

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      3158.96111844
  Ewald energy   TEWEN  =    -49542.95327430
  -Hartree energ DENC   =    -17288.98972276
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      3631.59504737
  PAW double counting   =    101743.87132537  -101740.10836232
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -8039.66187715
  atomic energy  EATOM  =     67142.68628395
  ---------------------------------------------------
  free energy    TOTEN  =      -934.59946141 eV

  energy without entropy =     -934.59946141  energy(sigma->0) =     -934.59946141


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




----------------------------------------- Iteration   22(   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    1.10: real time    1.11
    ORTHCH:  cpu time    0.12: real time    0.12
       DOS:  cpu time    0.00: real time    0.00
    CHARGE:  cpu time    0.04: real time    0.04
    MIXING:  cpu time    0.00: real time    0.00
    --------------------------------------------
      LOOP:  cpu time    1.65: real time    1.65

 eigenvalue-minimisations  :  6007
 total energy-change (2. order) : 0.2877365E-05  (-0.5086252E-05)
 number of electron     863.9999938 magnetization 
 augmentation part      122.8592915 magnetization 

 Broyden mixing:
  rms(total) = 0.54514E-03    rms(broyden)= 0.54480E-03
  rms(prec ) = 0.57261E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.4467
  2.5852  2.0825  1.0331  1.0331  1.0243  0.9223

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      3158.96111844
  Ewald energy   TEWEN  =    -49542.95327430
  -Hartree energ DENC   =    -17289.00814367
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      3631.59643423
  PAW double counting   =    101744.01302907  -101740.25014815
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -8039.64475808
  atomic energy  EATOM  =     67142.68628395
  ---------------------------------------------------
  free energy    TOTEN  =      -934.59945853 eV

  energy without entropy =     -934.59945853  energy(sigma->0) =     -934.59945853


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




----------------------------------------- Iteration   22(   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    0.86: real time    0.87
    ORTHCH:  cpu time    0.12: real time    0.12
       DOS:  cpu time    0.00: real time    0.00
    CHARGE:  cpu time    0.05: real time    0.04
    MIXING:  cpu time    0.00: real time    0.00
    --------------------------------------------
      LOOP:  cpu time    1.41: real time    1.42

 eigenvalue-minimisations  :  4410
 total energy-change (2. order) :-0.8907664E-06  (-0.1261251E-05)
 number of electron     863.9999938 magnetization 
 augmentation part      122.8592614 magnetization 

 Broyden mixing:
  rms(total) = 0.14600E-03    rms(broyden)= 0.14590E-03
  rms(prec ) = 0.15848E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.3780
  2.5920  1.9872  1.0147  1.0147  0.9645  1.0364  1.0364

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      3158.96111844
  Ewald energy   TEWEN  =    -49542.95327430
  -Hartree energ DENC   =    -17289.00824456
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      3631.59644903
  PAW double counting   =    101744.02669147  -101740.26222068
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -8039.64626276
  atomic energy  EATOM  =     67142.68628395
  ---------------------------------------------------
  free energy    TOTEN  =      -934.59945942 eV

  energy without entropy =     -934.59945942  energy(sigma->0) =     -934.59945942


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




----------------------------------------- Iteration   22(   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    0.58: real time    0.58
    ORTHCH:  cpu time    0.12: real time    0.12
       DOS:  cpu time    0.00: real time    0.00
    --------------------------------------------
      LOOP:  cpu time    1.08: real time    1.08

 eigenvalue-minimisations  :  2844
 total energy-change (2. order) :-0.1344451E-06  (-0.2744695E-06)
 number of electron     863.9999938 magnetization 
 augmentation part      122.8592614 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      3158.96111844
  Ewald energy   TEWEN  =    -49542.95327430
  -Hartree energ DENC   =    -17289.00714514
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      3631.59636061
  PAW double counting   =    101744.02079814  -101740.25611191
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -8039.64748934
  atomic energy  EATOM  =     67142.68628395
  ---------------------------------------------------
  free energy    TOTEN  =      -934.59945955 eV

  energy without entropy =     -934.59945955  energy(sigma->0) =     -934.59945955


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




 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 -71.5253       2 -71.4692       3 -71.5040       4 -71.5043       5 -71.4691
       6 -71.5255       7 -71.4977       8 -71.4663       9 -71.4773      10 -71.4773
      11 -71.4664      12 -71.4981      13 -71.4890      14 -71.4554      15 -71.4895
      16 -71.4893      17 -71.4555      18 -71.4897      19 -71.4777      20 -71.4842
      21 -71.4803      22 -71.4798      23 -71.4843      24 -71.4777      25 -71.4820
      26 -71.4888      27 -71.5334      28 -71.5333      29 -71.4887      30 -71.4824
      31 -71.5092      32 -71.4925      33 -71.5177      34 -71.5172      35 -71.4927
      36 -71.5092      37 -71.7268      38 -71.7280      39 -71.6944      40 -71.6944
      41 -71.7278      42 -71.7259      43 -71.7440      44 -71.7338      45 -71.7042
      46 -71.7039      47 -71.7335      48 -71.7433      49 -71.7243      50 -71.7299
      51 -71.7206      52 -71.7205      53 -71.7295      54 -71.7239      55 -71.7027
      56 -71.6962      57 -71.6942      58 -71.6944      59 -71.6963      60 -71.7030
      61 -71.7334      62 -71.6944      63 -71.6827      64 -71.6829      65 -71.6945
      66 -71.7339      67 -71.7455      68 -71.6924      69 -71.6969      70 -71.6972
      71 -71.6923      72 -71.7461      73 -71.3469      74 -71.0877      75 -71.1471
      76 -71.1472      77 -71.0879      78 -71.3476      79 -44.6715      80 -44.5863
      81 -44.6217      82 -44.6217      83 -44.5861      84 -44.6719      85 -44.6808
      86 -44.6032      87 -44.6035      88 -44.6035      89 -44.6032      90 -44.6812
      91 -44.6232      92 -44.5890      93 -44.6240      94 -44.6241      95 -44.5891
      96 -44.6232      97 -44.7905      98 -44.9522      99 -44.8822     100 -44.9524
     101 -44.7902     102 -44.8818     103 -44.8382     104 -44.8639     105 -44.8989
     106 -44.8993     107 -44.8642     108 -44.8387     109 -86.5626     110 -86.5423
     111 -86.5454     112 -86.5455     113 -86.5420     114 -86.5628     115 -86.5664
     116 -86.5404     117 -86.5287     118 -86.5287     119 -86.5403     120 -86.5665
     121 -86.5688     122 -86.5410     123 -86.5443     124 -86.5442     125 -86.5409
     126 -86.5690     127 -35.8121     128 -35.7669     129 -36.2952     130 -36.2926
     131 -35.7661     132 -35.8116
 
 
 
 E-fermi :   2.0571     XC(G=0): -10.0061     alpha+bet :-11.5698


 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -36.0592      2.00000
      2     -36.0591      2.00000
      3     -36.0150      2.00000
      4     -36.0146      2.00000
      5     -35.9960      2.00000
      6     -35.9955      2.00000
      7     -35.9855      2.00000
      8     -35.9852      2.00000
      9     -35.9564      2.00000
     10     -35.9559      2.00000
     11     -35.9129      2.00000
     12     -35.9126      2.00000
     13     -35.8031      2.00000
     14     -35.8024      2.00000
     15     -35.7990      2.00000
     16     -35.7984      2.00000
     17     -35.7516      2.00000
     18     -35.7515      2.00000
     19     -35.7480      2.00000
     20     -35.7480      2.00000
     21     -35.7446      2.00000
     22     -35.7446      2.00000
     23     -35.7276      2.00000
     24     -35.7276      2.00000
     25     -35.7265      2.00000
     26     -35.7260      2.00000
     27     -35.7127      2.00000
     28     -35.7121      2.00000
     29     -35.7100      2.00000
     30     -35.7089      2.00000
     31     -18.3186      2.00000
     32     -18.2975      2.00000
     33     -18.2936      2.00000
     34     -18.2811      2.00000
     35     -18.2676      2.00000
     36     -18.2555      2.00000
     37     -18.2540      2.00000
     38     -18.2481      2.00000
     39     -18.2463      2.00000
     40     -18.2243      2.00000
     41     -18.2207      2.00000
     42     -18.1693      2.00000
     43     -18.1665      2.00000
     44     -18.1582      2.00000
     45     -18.1499      2.00000
     46     -18.1492      2.00000
     47     -18.0709      2.00000
     48     -18.0635      2.00000
     49     -17.5643      2.00000
     50     -17.4511      2.00000
     51     -17.4445      2.00000
     52     -17.3018      2.00000
     53     -17.2921      2.00000
     54     -17.2735      2.00000
     55     -17.2467      2.00000
     56     -17.2408      2.00000
     57     -17.2352      2.00000
     58     -17.2341      2.00000
     59     -17.2287      2.00000
     60     -17.2275      2.00000
     61     -17.2143      2.00000
     62     -17.1855      2.00000
     63     -17.1831      2.00000
     64     -17.1799      2.00000
     65     -17.1769      2.00000
     66     -17.1718      2.00000
     67     -17.1610      2.00000
     68     -17.1467      2.00000
     69     -17.1286      2.00000
     70     -17.1115      2.00000
     71     -17.1073      2.00000
     72     -17.1007      2.00000
     73     -17.0886      2.00000
     74     -17.0866      2.00000
     75     -17.0804      2.00000
     76     -17.0784      2.00000
     77     -17.0764      2.00000
     78     -17.0732      2.00000
     79     -17.0697      2.00000
     80     -17.0532      2.00000
     81     -17.0514      2.00000
     82     -17.0445      2.00000
     83     -17.0424      2.00000
     84     -17.0377      2.00000
     85     -17.0358      2.00000
     86     -17.0322      2.00000
     87     -17.0261      2.00000
     88     -17.0062      2.00000
     89     -16.9912      2.00000
     90     -16.9633      2.00000
     91     -16.9612      2.00000
     92     -16.9484      2.00000
     93     -16.9342      2.00000
     94     -16.9292      2.00000
     95     -16.9238      2.00000
     96     -16.9231      2.00000
     97     -16.9081      2.00000
     98     -16.8968      2.00000
     99     -16.8922      2.00000
    100     -16.8876      2.00000
    101     -16.8853      2.00000
    102     -16.8799      2.00000
    103     -16.8794      2.00000
    104     -16.8733      2.00000
    105     -16.8718      2.00000
    106     -16.8657      2.00000
    107     -16.8631      2.00000
    108     -16.8606      2.00000
    109     -16.8542      2.00000
    110     -16.8517      2.00000
    111     -16.8486      2.00000
    112     -16.8443      2.00000
    113     -16.8442      2.00000
    114     -16.8396      2.00000
    115     -16.8332      2.00000
    116     -16.8038      2.00000
    117     -16.8024      2.00000
    118     -16.7889      2.00000
    119     -16.7817      2.00000
    120     -16.7756      2.00000
    121     -16.7692      2.00000
    122     -16.7345      2.00000
    123     -16.7289      2.00000
    124     -16.6990      2.00000
    125     -16.6964      2.00000
    126     -16.6937      2.00000
    127     -16.6836      2.00000
    128     -16.6831      2.00000
    129     -16.6811      2.00000
    130     -16.6750      2.00000
    131     -16.6436      2.00000
    132     -16.6429      2.00000
    133     -16.6355      2.00000
    134     -16.6325      2.00000
    135     -16.6133      2.00000
    136     -16.6108      2.00000
    137     -16.5953      2.00000
    138     -16.5926      2.00000
    139     -15.5852      2.00000
    140     -15.4405      2.00000
    141     -15.4400      2.00000
    142     -15.4359      2.00000
    143     -15.4225      2.00000
    144     -15.3862      2.00000
    145     -15.3798      2.00000
    146     -15.3795      2.00000
    147     -15.3730      2.00000
    148     -15.3562      2.00000
    149     -15.3532      2.00000
    150     -15.3485      2.00000
    151     -15.3224      2.00000
    152     -15.3183      2.00000
    153     -15.3153      2.00000
    154     -15.3054      2.00000
    155     -15.2661      2.00000
    156     -15.2405      2.00000
    157     -15.2393      2.00000
    158     -15.2307      2.00000
    159     -15.2292      2.00000
    160     -15.2231      2.00000
    161     -15.2196      2.00000
    162     -15.2051      2.00000
    163     -15.2019      2.00000
    164     -15.1916      2.00000
    165     -15.1876      2.00000
    166     -15.1874      2.00000
    167     -15.1852      2.00000
    168     -15.1782      2.00000
    169     -15.1727      2.00000
    170     -15.1681      2.00000
    171     -15.1661      2.00000
    172     -15.1618      2.00000
    173     -15.1429      2.00000
    174     -15.1404      2.00000
    175     -15.1102      2.00000
    176     -15.1033      2.00000
    177     -15.0905      2.00000
    178     -15.0860      2.00000
    179     -15.0818      2.00000
    180     -15.0808      2.00000
    181     -15.0795      2.00000
    182     -15.0575      2.00000
    183     -15.0533      2.00000
    184     -15.0387      2.00000
    185     -15.0377      2.00000
    186     -15.0373      2.00000
    187     -15.0318      2.00000
    188     -15.0218      2.00000
    189     -15.0100      2.00000
    190     -14.9794      2.00000
    191     -14.9512      2.00000
    192     -14.9463      2.00000
    193     -14.9305      2.00000
    194     -14.8250      2.00000
    195     -14.7458      2.00000
    196     -14.7265      2.00000
    197     -14.6550      2.00000
    198     -14.6419      2.00000
    199      -5.3266      2.00000
    200      -5.1821      2.00000
    201      -5.1757      2.00000
    202      -5.0004      2.00000
    203      -4.9930      2.00000
    204      -4.9333      2.00000
    205      -4.9245      2.00000
    206      -4.9106      2.00000
    207      -4.9069      2.00000
    208      -4.9046      2.00000
    209      -4.8941      2.00000
    210      -4.8522      2.00000
    211      -4.8450      2.00000
    212      -4.8268      2.00000
    213      -4.8213      2.00000
    214      -4.8194      2.00000
    215      -4.8182      2.00000
    216      -4.8127      2.00000
    217      -3.3556      2.00000
    218      -3.1325      2.00000
    219      -3.0812      2.00000
    220      -3.0713      2.00000
    221      -3.0318      2.00000
    222      -3.0214      2.00000
    223      -3.0161      2.00000
    224      -3.0154      2.00000
    225      -3.0031      2.00000
    226      -2.9929      2.00000
    227      -2.9887      2.00000
    228      -2.9808      2.00000
    229      -2.9790      2.00000
    230      -2.9709      2.00000
    231      -2.9655      2.00000
    232      -2.9314      2.00000
    233      -2.9286      2.00000
    234      -2.9265      2.00000
    235      -2.8663      2.00000
    236      -2.8446      2.00000
    237      -2.8191      2.00000
    238      -2.7765      2.00000
    239      -2.7731      2.00000
    240      -2.7494      2.00000
    241      -2.7487      2.00000
    242      -2.7185      2.00000
    243      -2.6889      2.00000
    244      -2.6565      2.00000
    245      -2.6490      2.00000
    246      -2.6416      2.00000
    247      -2.6389      2.00000
    248      -2.6311      2.00000
    249      -2.6110      2.00000
    250      -2.6019      2.00000
    251      -2.5723      2.00000
    252      -2.5555      2.00000
    253      -2.5512      2.00000
    254      -2.5486      2.00000
    255      -2.5441      2.00000
    256      -2.5430      2.00000
    257      -2.4806      2.00000
    258      -2.4786      2.00000
    259      -2.4707      2.00000
    260      -2.4608      2.00000
    261      -2.4597      2.00000
    262      -2.4573      2.00000
    263      -2.4382      2.00000
    264      -2.4318      2.00000
    265      -2.4198      2.00000
    266      -2.4191      2.00000
    267      -2.4146      2.00000
    268      -2.4126      2.00000
    269      -2.4085      2.00000
    270      -2.3561      2.00000
    271      -2.3373      2.00000
    272      -2.3253      2.00000
    273      -2.3156      2.00000
    274      -2.1477      2.00000
    275      -1.8721      2.00000
    276      -1.7394      2.00000
    277      -1.1044      2.00000
    278      -1.0872      2.00000
    279      -1.0816      2.00000
    280      -1.0622      2.00000
    281      -1.0430      2.00000
    282      -1.0102      2.00000
    283      -0.8804      2.00000
    284      -0.8707      2.00000
    285      -0.8682      2.00000
    286      -0.8642      2.00000
    287      -0.7908      2.00000
    288      -0.7881      2.00000
    289      -0.7402      2.00000
    290      -0.7375      2.00000
    291      -0.7154      2.00000
    292      -0.6893      2.00000
    293      -0.6812      2.00000
    294      -0.6800      2.00000
    295      -0.6743      2.00000
    296      -0.6699      2.00000
    297      -0.6613      2.00000
    298      -0.6133      2.00000
    299      -0.5292      2.00000
    300      -0.5154      2.00000
    301      -0.5128      2.00000
    302      -0.5116      2.00000
    303      -0.5027      2.00000
    304      -0.4949      2.00000
    305      -0.4924      2.00000
    306      -0.4652      2.00000
    307      -0.4638      2.00000
    308      -0.4634      2.00000
    309      -0.4581      2.00000
    310      -0.4497      2.00000
    311      -0.4378      2.00000
    312      -0.4035      2.00000
    313      -0.3983      2.00000
    314      -0.3829      2.00000
    315      -0.3705      2.00000
    316      -0.3629      2.00000
    317      -0.3496      2.00000
    318      -0.3477      2.00000
    319      -0.3460      2.00000
    320      -0.3298      2.00000
    321      -0.3208      2.00000
    322      -0.3096      2.00000
    323      -0.3010      2.00000
    324      -0.2735      2.00000
    325      -0.2679      2.00000
    326      -0.2652      2.00000
    327      -0.2603      2.00000
    328      -0.2435      2.00000
    329      -0.0626      2.00000
    330      -0.0526      2.00000
    331       0.0140      2.00000
    332       0.0185      2.00000
    333       0.0395      2.00000
    334       0.0468      2.00000
    335       0.0471      2.00000
    336       0.0512      2.00000
    337       0.0536      2.00000
    338       0.0952      2.00000
    339       0.1076      2.00000
    340       0.1196      2.00000
    341       0.1216      2.00000
    342       0.1265      2.00000
    343       0.1416      2.00000
    344       0.1779      2.00000
    345       0.1815      2.00000
    346       0.1852      2.00000
    347       0.1920      2.00000
    348       0.1991      2.00000
    349       0.2035      2.00000
    350       0.2051      2.00000
    351       0.2360      2.00000
    352       0.2388      2.00000
    353       0.2600      2.00000
    354       0.2672      2.00000
    355       0.2711      2.00000
    356       0.2761      2.00000
    357       0.2854      2.00000
    358       0.3053      2.00000
    359       0.3782      2.00000
    360       0.3880      2.00000
    361       0.3989      2.00000
    362       0.4063      2.00000
    363       0.4143      2.00000
    364       0.4598      2.00000
    365       0.4666      2.00000
    366       0.6841      2.00000
    367       0.8701      2.00000
    368       0.8842      2.00000
    369       0.9072      2.00000
    370       0.9309      2.00000
    371       0.9492      2.00000
    372       0.9627      2.00000
    373       0.9660      2.00000
    374       0.9740      2.00000
    375       0.9879      2.00000
    376       0.9925      2.00000
    377       1.0243      2.00000
    378       1.0294      2.00000
    379       1.0647      2.00000
    380       1.1184      2.00000
    381       1.1371      2.00000
    382       1.1886      2.00000
    383       1.1911      2.00000
    384       1.2103      2.00000
    385       1.2384      2.00000
    386       1.2506      2.00000
    387       1.2525      2.00000
    388       1.2539      2.00000
    389       1.2557      2.00000
    390       1.2609      2.00000
    391       1.2616      2.00000
    392       1.2742      2.00000
    393       1.3042      2.00000
    394       1.3050      2.00000
    395       1.3062      2.00000
    396       1.3100      2.00000
    397       1.3215      2.00000
    398       1.3289      2.00000
    399       1.3615      2.00000
    400       1.3771      2.00000
    401       1.3878      2.00000
    402       1.3935      2.00000
    403       1.3949      2.00000
    404       1.4249      2.00000
    405       1.4314      2.00000
    406       1.4448      2.00000
    407       1.4545      2.00000
    408       1.4826      2.00000
    409       1.4929      2.00000
    410       1.5127      2.00000
    411       1.5385      2.00000
    412       1.5459      2.00000
    413       1.5647      2.00000
    414       1.5751      2.00000
    415       1.6175      2.00000
    416       1.6254      2.00000
    417       1.6462      2.00000
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    502       9.5104      0.00000
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    508       9.6014      0.00000
    509       9.6469      0.00000
    510       9.6542      0.00000
    511       9.6643      0.00000
    512       9.6823      0.00000
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    519       9.8074      0.00000
    520       9.8435      0.00000
    521       9.8466      0.00000
    522       9.8683      0.00000

 k-point     3 :       0.0000    0.5000    0.0000
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      2     -36.0591      2.00000
      3     -36.0150      2.00000
      4     -36.0146      2.00000
      5     -35.9960      2.00000
      6     -35.9955      2.00000
      7     -35.9855      2.00000
      8     -35.9852      2.00000
      9     -35.9564      2.00000
     10     -35.9559      2.00000
     11     -35.9129      2.00000
     12     -35.9126      2.00000
     13     -35.8031      2.00000
     14     -35.8024      2.00000
     15     -35.7990      2.00000
     16     -35.7984      2.00000
     17     -35.7516      2.00000
     18     -35.7515      2.00000
     19     -35.7480      2.00000
     20     -35.7480      2.00000
     21     -35.7446      2.00000
     22     -35.7446      2.00000
     23     -35.7276      2.00000
     24     -35.7276      2.00000
     25     -35.7265      2.00000
     26     -35.7260      2.00000
     27     -35.7127      2.00000
     28     -35.7121      2.00000
     29     -35.7100      2.00000
     30     -35.7089      2.00000
     31     -18.3143      2.00000
     32     -18.3039      2.00000
     33     -18.2981      2.00000
     34     -18.2945      2.00000
     35     -18.2836      2.00000
     36     -18.2785      2.00000
     37     -18.2530      2.00000
     38     -18.2347      2.00000
     39     -18.2280      2.00000
     40     -18.2146      2.00000
     41     -18.2118      2.00000
     42     -18.2073      2.00000
     43     -18.1660      2.00000
     44     -18.1569      2.00000
     45     -18.1341      2.00000
     46     -18.1267      2.00000
     47     -18.1212      2.00000
     48     -18.0319      2.00000
     49     -17.4124      2.00000
     50     -17.3964      2.00000
     51     -17.3708      2.00000
     52     -17.3628      2.00000
     53     -17.3508      2.00000
     54     -17.3460      2.00000
     55     -17.2613      2.00000
     56     -17.2451      2.00000
     57     -17.2418      2.00000
     58     -17.2400      2.00000
     59     -17.2198      2.00000
     60     -17.2156      2.00000
     61     -17.2112      2.00000
     62     -17.2027      2.00000
     63     -17.1924      2.00000
     64     -17.1894      2.00000
     65     -17.1787      2.00000
     66     -17.1590      2.00000
     67     -17.1509      2.00000
     68     -17.1491      2.00000
     69     -17.1348      2.00000
     70     -17.1247      2.00000
     71     -17.1210      2.00000
     72     -17.1173      2.00000
     73     -17.1163      2.00000
     74     -17.1108      2.00000
     75     -17.1025      2.00000
     76     -17.0859      2.00000
     77     -17.0735      2.00000
     78     -17.0601      2.00000
     79     -17.0569      2.00000
     80     -17.0514      2.00000
     81     -17.0485      2.00000
     82     -17.0417      2.00000
     83     -17.0406      2.00000
     84     -17.0362      2.00000
     85     -17.0158      2.00000
     86     -17.0155      2.00000
     87     -17.0046      2.00000
     88     -16.9896      2.00000
     89     -16.9852      2.00000
     90     -16.9755      2.00000
     91     -16.9542      2.00000
     92     -16.9490      2.00000
     93     -16.9335      2.00000
     94     -16.9327      2.00000
     95     -16.9216      2.00000
     96     -16.9170      2.00000
     97     -16.9108      2.00000
     98     -16.9023      2.00000
     99     -16.8952      2.00000
    100     -16.8944      2.00000
    101     -16.8886      2.00000
    102     -16.8846      2.00000
    103     -16.8844      2.00000
    104     -16.8766      2.00000
    105     -16.8733      2.00000
    106     -16.8717      2.00000
    107     -16.8639      2.00000
    108     -16.8598      2.00000
    109     -16.8485      2.00000
    110     -16.8467      2.00000
    111     -16.8438      2.00000
    112     -16.8417      2.00000
    113     -16.8392      2.00000
    114     -16.8291      2.00000
    115     -16.8156      2.00000
    116     -16.8040      2.00000
    117     -16.8014      2.00000
    118     -16.7902      2.00000
    119     -16.7830      2.00000
    120     -16.7808      2.00000
    121     -16.7709      2.00000
    122     -16.7647      2.00000
    123     -16.7290      2.00000
    124     -16.7223      2.00000
    125     -16.7179      2.00000
    126     -16.7075      2.00000
    127     -16.6828      2.00000
    128     -16.6744      2.00000
    129     -16.6628      2.00000
    130     -16.6572      2.00000
    131     -16.6427      2.00000
    132     -16.6419      2.00000
    133     -16.6243      2.00000
    134     -16.6187      2.00000
    135     -16.6171      2.00000
    136     -16.6168      2.00000
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    139     -15.5151      2.00000
    140     -15.4842      2.00000
    141     -15.4345      2.00000
    142     -15.4235      2.00000
    143     -15.4196      2.00000
    144     -15.4190      2.00000
    145     -15.3964      2.00000
    146     -15.3844      2.00000
    147     -15.3694      2.00000
    148     -15.3548      2.00000
    149     -15.3441      2.00000
    150     -15.3431      2.00000
    151     -15.3400      2.00000
    152     -15.3193      2.00000
    153     -15.3173      2.00000
    154     -15.3087      2.00000
    155     -15.3016      2.00000
    156     -15.2991      2.00000
    157     -15.2684      2.00000
    158     -15.2598      2.00000
    159     -15.2469      2.00000
    160     -15.2434      2.00000
    161     -15.2198      2.00000
    162     -15.2128      2.00000
    163     -15.2122      2.00000
    164     -15.2093      2.00000
    165     -15.1933      2.00000
    166     -15.1931      2.00000
    167     -15.1737      2.00000
    168     -15.1691      2.00000
    169     -15.1619      2.00000
    170     -15.1585      2.00000
    171     -15.1340      2.00000
    172     -15.1279      2.00000
    173     -15.1145      2.00000
    174     -15.1070      2.00000
    175     -15.1067      2.00000
    176     -15.0939      2.00000
    177     -15.0839      2.00000
    178     -15.0817      2.00000
    179     -15.0709      2.00000
    180     -15.0688      2.00000
    181     -15.0616      2.00000
    182     -15.0590      2.00000
    183     -15.0523      2.00000
    184     -15.0494      2.00000
    185     -15.0488      2.00000
    186     -15.0395      2.00000
    187     -15.0353      2.00000
    188     -14.9997      2.00000
    189     -14.9978      2.00000
    190     -14.9873      2.00000
    191     -14.9737      2.00000
    192     -14.9485      2.00000
    193     -14.9033      2.00000
    194     -14.8161      2.00000
    195     -14.7299      2.00000
    196     -14.7201      2.00000
    197     -14.6547      2.00000
    198     -14.6449      2.00000
    199      -5.1937      2.00000
    200      -5.1208      2.00000
    201      -5.0866      2.00000
    202      -5.0741      2.00000
    203      -5.0022      2.00000
    204      -4.9998      2.00000
    205      -4.9986      2.00000
    206      -4.9293      2.00000
    207      -4.9276      2.00000
    208      -4.9237      2.00000
    209      -4.9065      2.00000
    210      -4.9020      2.00000
    211      -4.8553      2.00000
    212      -4.8417      2.00000
    213      -4.8299      2.00000
    214      -4.7921      2.00000
    215      -4.7788      2.00000
    216      -4.7389      2.00000
    217      -3.3407      2.00000
    218      -3.3001      2.00000
    219      -3.2519      2.00000
    220      -3.2137      2.00000
    221      -3.2081      2.00000
    222      -3.1952      2.00000
    223      -3.1936      2.00000
    224      -3.0158      2.00000
    225      -2.9914      2.00000
    226      -2.9835      2.00000
    227      -2.9711      2.00000
    228      -2.9541      2.00000
    229      -2.9515      2.00000
    230      -2.9205      2.00000
    231      -2.8808      2.00000
    232      -2.8798      2.00000
    233      -2.8666      2.00000
    234      -2.8639      2.00000
    235      -2.8582      2.00000
    236      -2.8478      2.00000
    237      -2.8305      2.00000
    238      -2.8257      2.00000
    239      -2.8230      2.00000
    240      -2.7965      2.00000
    241      -2.7929      2.00000
    242      -2.7850      2.00000
    243      -2.7444      2.00000
    244      -2.6810      2.00000
    245      -2.6599      2.00000
    246      -2.6391      2.00000
    247      -2.6291      2.00000
    248      -2.6259      2.00000
    249      -2.6185      2.00000
    250      -2.6108      2.00000
    251      -2.5835      2.00000
    252      -2.5781      2.00000
    253      -2.5638      2.00000
    254      -2.5332      2.00000
    255      -2.4886      2.00000
    256      -2.4683      2.00000
    257      -2.4585      2.00000
    258      -2.4498      2.00000
    259      -2.4497      2.00000
    260      -2.4323      2.00000
    261      -2.4253      2.00000
    262      -2.4251      2.00000
    263      -2.4166      2.00000
    264      -2.3716      2.00000
    265      -2.3689      2.00000
    266      -2.3527      2.00000
    267      -2.3444      2.00000
    268      -2.3395      2.00000
    269      -2.3290      2.00000
    270      -2.3275      2.00000
    271      -2.2977      2.00000
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    274      -2.1344      2.00000
    275      -1.8751      2.00000
    276      -1.7257      2.00000
    277      -1.0641      2.00000
    278      -1.0003      2.00000
    279      -0.9990      2.00000
    280      -0.9813      2.00000
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    282      -0.9721      2.00000
    283      -0.9499      2.00000
    284      -0.8420      2.00000
    285      -0.8390      2.00000
    286      -0.8107      2.00000
    287      -0.8001      2.00000
    288      -0.7946      2.00000
    289      -0.7819      2.00000
    290      -0.7757      2.00000
    291      -0.7569      2.00000
    292      -0.6810      2.00000
    293      -0.6696      2.00000
    294      -0.6187      2.00000
    295      -0.6173      2.00000
    296      -0.5893      2.00000
    297      -0.5754      2.00000
    298      -0.5719      2.00000
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    300      -0.5521      2.00000
    301      -0.5471      2.00000
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    311      -0.4389      2.00000
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    314      -0.3979      2.00000
    315      -0.3915      2.00000
    316      -0.3474      2.00000
    317      -0.3441      2.00000
    318      -0.3317      2.00000
    319      -0.3147      2.00000
    320      -0.3145      2.00000
    321      -0.3085      2.00000
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    333      -0.0578      2.00000
    334      -0.0459      2.00000
    335      -0.0404      2.00000
    336      -0.0378      2.00000
    337       0.0419      2.00000
    338       0.0510      2.00000
    339       0.0668      2.00000
    340       0.0999      2.00000
    341       0.1058      2.00000
    342       0.1072      2.00000
    343       0.1487      2.00000
    344       0.1525      2.00000
    345       0.1629      2.00000
    346       0.1673      2.00000
    347       0.1798      2.00000
    348       0.1868      2.00000
    349       0.2093      2.00000
    350       0.2180      2.00000
    351       0.2352      2.00000
    352       0.2357      2.00000
    353       0.2685      2.00000
    354       0.3055      2.00000
    355       0.3187      2.00000
    356       0.3321      2.00000
    357       0.3373      2.00000
    358       0.4236      2.00000
    359       0.4301      2.00000
    360       0.4583      2.00000
    361       0.4809      2.00000
    362       0.4892      2.00000
    363       0.5049      2.00000
    364       0.5093      2.00000
    365       0.5175      2.00000
    366       0.5655      2.00000
    367       0.8554      2.00000
    368       0.8835      2.00000
    369       0.9028      2.00000
    370       0.9068      2.00000
    371       0.9398      2.00000
    372       0.9556      2.00000
    373       0.9730      2.00000
    374       1.0197      2.00000
    375       1.0711      2.00000
    376       1.0749      2.00000
    377       1.0929      2.00000
    378       1.1089      2.00000
    379       1.1120      2.00000
    380       1.1495      2.00000
    381       1.1507      2.00000
    382       1.1731      2.00000
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    384       1.1829      2.00000
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    388       1.2337      2.00000
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    391       1.2608      2.00000
    392       1.2614      2.00000
    393       1.2915      2.00000
    394       1.2919      2.00000
    395       1.3055      2.00000
    396       1.3179      2.00000
    397       1.3362      2.00000
    398       1.3427      2.00000
    399       1.3468      2.00000
    400       1.3652      2.00000
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    405       1.4398      2.00000
    406       1.4452      2.00000
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    424       1.6699      2.00000
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    432       1.8164      2.00000
    433       7.5885      0.00000
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    436       8.1839      0.00000
    437       8.1999      0.00000
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    448       8.6589      0.00000
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    450       8.7416      0.00000
    451       8.7558      0.00000
    452       8.7645      0.00000
    453       8.8128      0.00000
    454       8.8436      0.00000
    455       8.8578      0.00000
    456       8.8685      0.00000
    457       8.8924      0.00000
    458       8.9003      0.00000
    459       8.9201      0.00000
    460       8.9351      0.00000
    461       8.9648      0.00000
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    464       9.0022      0.00000
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    470       9.1531      0.00000
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    478       9.2490      0.00000
    479       9.2565      0.00000
    480       9.2747      0.00000
    481       9.3048      0.00000
    482       9.3237      0.00000
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    484       9.3430      0.00000
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    520       9.8361      0.00000
    521       9.8439      0.00000
    522       9.8725      0.00000

 k-point     4 :       0.5000    0.5000    0.0000
  band No.  band energies     occupation 
      1     -36.0592      2.00000
      2     -36.0591      2.00000
      3     -36.0150      2.00000
      4     -36.0146      2.00000
      5     -35.9960      2.00000
      6     -35.9955      2.00000
      7     -35.9855      2.00000
      8     -35.9852      2.00000
      9     -35.9564      2.00000
     10     -35.9559      2.00000
     11     -35.9129      2.00000
     12     -35.9126      2.00000
     13     -35.8031      2.00000
     14     -35.8024      2.00000
     15     -35.7990      2.00000
     16     -35.7984      2.00000
     17     -35.7516      2.00000
     18     -35.7515      2.00000
     19     -35.7480      2.00000
     20     -35.7480      2.00000
     21     -35.7446      2.00000
     22     -35.7446      2.00000
     23     -35.7276      2.00000
     24     -35.7275      2.00000
     25     -35.7265      2.00000
     26     -35.7260      2.00000
     27     -35.7127      2.00000
     28     -35.7121      2.00000
     29     -35.7100      2.00000
     30     -35.7089      2.00000
     31     -18.3153      2.00000
     32     -18.3113      2.00000
     33     -18.2915      2.00000
     34     -18.2908      2.00000
     35     -18.2808      2.00000
     36     -18.2799      2.00000
     37     -18.2376      2.00000
     38     -18.2338      2.00000
     39     -18.2294      2.00000
     40     -18.2243      2.00000
     41     -18.2217      2.00000
     42     -18.2107      2.00000
     43     -18.1681      2.00000
     44     -18.1647      2.00000
     45     -18.1259      2.00000
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     47     -18.1206      2.00000
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    522       9.8696      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
 12.379 -15.078   0.025  -0.066  -0.041  -0.032   0.083   0.051
-15.078  18.386  -0.032   0.084   0.052   0.041  -0.106  -0.066
  0.025  -0.032  -8.574   0.029   0.020  10.318  -0.038  -0.026
 -0.066   0.084   0.029  -8.649  -0.051  -0.038  10.419   0.068
 -0.041   0.052   0.020  -0.051  -8.598  -0.026   0.068  10.351
 -0.032   0.041  10.318  -0.038  -0.026 -12.267   0.052   0.035
  0.083  -0.106  -0.038  10.419   0.068   0.052 -12.403  -0.092
  0.051  -0.066  -0.026   0.068  10.351   0.035  -0.092 -12.312
 total augmentation occupancy for first ion, spin component:           1
  2.913   0.519  -0.095   0.249   0.158  -0.041   0.110   0.069
  0.519   0.137  -0.089   0.234   0.146  -0.022   0.061   0.038
 -0.095  -0.089   2.210  -0.042  -0.041   0.265  -0.040  -0.030
  0.249   0.234  -0.042   2.376   0.107  -0.040   0.378   0.077
  0.158   0.146  -0.041   0.107   2.251  -0.030   0.077   0.300
 -0.041  -0.022   0.265  -0.040  -0.030   0.036  -0.012  -0.009
  0.110   0.061  -0.040   0.378   0.077  -0.012   0.070   0.023
  0.069   0.038  -0.030   0.077   0.300  -0.009   0.023   0.047


------------------------ 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    0.44: real time    0.44
    STRESS:  cpu time    1.33: real time    1.33
    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  3158.96112  3158.96112  3158.96112
  Ewald  -16853.94447-16844.05475-15845.42210     9.01184    -1.21853   -90.32038
  Hartree  5611.11435  5616.05023  6061.84390     4.46803    -4.42604   -26.68326
  E(xc)   -4053.20705 -4053.27023 -4048.51405     0.03466    -0.01830    -0.27669
  Local   -2020.80901 -2038.73020 -3396.70018   -12.49033     4.06949   100.00986
  n-local -2180.38409 -2180.95241 -2195.73233    -0.07891     0.48421    -0.57728
  augment  1164.04816  1164.33871  1164.01384    -0.04878     0.11292     1.09000
  Kinetic 15127.71661 15133.47658 15055.98202    -0.50891     0.79806    18.36078
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total     -46.50439   -44.18095   -45.56778     0.38759    -0.19819     1.60304
  in kB     -45.47539   -43.20336   -44.55950     0.37901    -0.19380     1.56757
  external pressure =      -44.41 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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   -.115E+02 -.412E+02 -.841E+01   0.125E+02 0.406E+02 0.822E+01   -.952E+00 0.626E+00 0.215E+00   0.139E-03 -.337E-04 -.293E-03
   -.848E+01 -.396E+02 0.832E+01   0.959E+01 0.388E+02 -.819E+01   -.111E+01 0.846E+00 -.125E+00   -.142E-04 0.460E-05 -.350E-03
   -.846E+01 -.401E+02 0.126E+01   0.942E+01 0.394E+02 -.145E+01   -.973E+00 0.623E+00 0.179E+00   0.431E-03 0.316E-04 0.235E-03
   -.386E+02 -.124E+02 -.187E+01   0.386E+02 0.111E+02 0.171E+01   0.457E-01 0.122E+01 0.194E+00   -.188E-05 0.191E-04 -.303E-03
   -.400E+02 -.124E+02 -.587E+01   0.398E+02 0.110E+02 0.575E+01   0.211E+00 0.138E+01 0.129E+00   0.994E-05 0.315E-04 0.303E-03
   -.408E+02 -.127E+02 0.939E+01   0.408E+02 0.115E+02 -.932E+01   0.581E-01 0.122E+01 -.782E-01   0.708E-04 0.132E-03 -.841E-04
   0.408E+02 0.127E+02 -.941E+01   -.408E+02 -.115E+02 0.934E+01   -.603E-01 -.122E+01 0.787E-01   -.774E-04 -.137E-03 0.749E-04
   0.401E+02 0.124E+02 0.589E+01   -.399E+02 -.110E+02 -.576E+01   -.213E+00 -.138E+01 -.129E+00   -.391E-05 -.315E-04 -.314E-03
   0.386E+02 0.124E+02 0.188E+01   -.386E+02 -.112E+02 -.172E+01   -.511E-01 -.123E+01 -.197E+00   0.523E-05 -.213E-04 0.324E-03
   0.285E+02 -.308E+02 -.454E+01   -.273E+02 0.315E+02 0.432E+01   -.121E+01 -.623E+00 0.237E+00   -.175E-03 0.993E-04 -.419E-03
   0.302E+02 -.286E+02 -.790E+01   -.289E+02 0.291E+02 0.767E+01   -.131E+01 -.527E+00 0.223E+00   -.550E-04 0.318E-04 0.281E-03
   0.315E+02 -.281E+02 0.868E+01   -.305E+02 0.287E+02 -.867E+01   -.107E+01 -.588E+00 -.318E-01   -.217E-03 0.411E-04 0.868E-04
   -.316E+02 0.281E+02 -.867E+01   0.305E+02 -.287E+02 0.867E+01   0.107E+01 0.588E+00 0.295E-01   0.222E-03 -.379E-04 -.919E-04
   -.303E+02 0.286E+02 0.791E+01   0.289E+02 -.291E+02 -.768E+01   0.131E+01 0.526E+00 -.222E+00   0.448E-04 -.279E-04 -.296E-03
   -.285E+02 0.308E+02 0.453E+01   0.273E+02 -.315E+02 -.432E+01   0.121E+01 0.625E+00 -.237E+00   0.171E-03 -.105E-03 0.444E-03
   -.757E+00 -.661E-02 0.723E+02   0.896E+00 0.447E-01 -.802E+02   -.129E+00 -.316E-01 0.788E+01   0.226E-04 -.273E-04 -.113E-03
   -.209E+00 0.140E+00 -.707E+02   0.223E+00 -.156E+00 0.786E+02   -.134E-01 0.156E-01 -.790E+01   -.168E-04 0.130E-04 -.768E-04
   0.196E+02 0.245E+01 -.661E+02   -.224E+02 -.283E+01 0.734E+02   0.281E+01 0.378E+00 -.724E+01   0.111E-04 0.124E-04 0.477E-04
   -.195E+02 -.244E+01 0.662E+02   0.224E+02 0.281E+01 -.734E+02   -.280E+01 -.376E+00 0.724E+01   -.988E-05 -.123E-04 -.417E-04
   0.208E+00 -.140E+00 0.707E+02   -.222E+00 0.156E+00 -.786E+02   0.130E-01 -.156E-01 0.789E+01   0.163E-04 -.124E-04 0.732E-04
   0.766E+00 0.109E-01 -.723E+02   -.907E+00 -.495E-01 0.802E+02   0.130E+00 0.321E-01 -.788E+01   -.225E-04 0.275E-04 0.114E-03
 -----------------------------------------------------------------------------------------------
   0.364E-01 -.153E-02 0.818E-02   0.964E-12 -.323E-12 -.142E-13   -.366E-01 0.102E-02 -.823E-02   -.175E-04 -.140E-04 -.119E-04
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      2.86465      0.71523      0.46755        -0.009793     -0.003452      0.028377
      2.95708      0.75225      7.35012        -0.004387      0.000487      0.002094
      2.86432      0.69896     14.30395         0.007079     -0.023792      0.013906
      1.91290      7.57330      6.43071        -0.006800      0.023909     -0.012891
      1.82090      7.52035     13.38439         0.004791     -0.001158     -0.000981
      1.91293      7.55733     20.26690         0.008979      0.003179     -0.029546
      7.53683      2.11325      0.47511        -0.000867      0.012197     -0.028660
      7.44267      2.16234      7.37026         0.002087      0.003830     -0.012448
      7.59031      2.09634     14.32352        -0.000382      0.008217     -0.005965
     -2.81263      6.17615      6.41107         0.000533     -0.008625      0.006191
     -2.66496      6.11015     13.36429        -0.002211     -0.003467      0.013026
     -2.75982      6.15927     20.25934         0.001578     -0.010551      0.030670
      3.93365      5.39653      0.46170         0.016810      0.017730     -0.028298
      3.93203      5.34752      7.36335         0.005527     -0.005612      0.000665
      3.93408      5.46596     14.30547         0.003536     -0.002133      0.000137
      0.84361      2.80629      6.42903        -0.004033      0.002097      0.000689
      0.84568      2.92492     13.37126        -0.006245      0.005350     -0.000032
      0.84361      2.87591     20.27280        -0.017870     -0.018027      0.029788
      1.87432      7.56366      3.92389         0.006382     -0.018388      0.007833
      2.00078      7.63134     10.89205        -0.005391      0.001909     -0.004339
      1.91872      7.58360     17.76149        -0.050415     -0.011344      0.030720
      2.85814      0.68852      2.97288         0.050469      0.011008     -0.030765
      2.77679      0.64099      9.84245         0.005858     -0.002314      0.003728
      2.90344      0.70881     16.81084        -0.006504      0.018586     -0.008838
     -2.67170      6.09641      3.91626        -0.018353     -0.004442     -0.016424
     -2.77450      6.15744     10.86657         0.000442      0.005356     -0.003227
     -2.73296      6.14587     17.75882        -0.022208     -0.014726     -0.027781
      7.51012      2.12665      2.97570         0.022492      0.015182      0.027939
      7.55252      2.11496      9.86796        -0.000585     -0.004701      0.002667
      7.44913      2.17601     16.81833         0.018493      0.004095      0.016536
      0.80668      2.87831      3.93112         0.002516      0.001964     -0.014492
      0.81973      2.75915     10.87383        -0.000357     -0.005442     -0.001813
      0.82239      2.79019     17.76608        -0.002312     -0.015334      0.031275
      3.95504      5.48222      2.96849         0.001279      0.015079     -0.032456
      3.95801      5.51348      9.86078        -0.000307      0.005012      0.001119
      3.97068      5.39390     16.80343        -0.002322     -0.001775      0.013745
     -0.85271      4.03023      1.72806         0.023433      0.001371     -0.000738
     -0.83835      4.02036      8.61890        -0.008189     -0.010127     -0.001309
     -0.85369      4.04337     15.56269         0.012906      0.006030      0.012102
      5.63123      4.22907      5.17201        -0.012017     -0.005497     -0.011856
      5.61621      4.25211     12.11560         0.008202      0.010323      0.001252
      5.63013      4.24202     19.00644        -0.020168      0.001670      0.000795
      1.70586      5.50557      1.73806         0.021749     -0.010798     -0.002506
      1.70991      5.53217      8.64504         0.004411     -0.000736     -0.000780
      1.71264      5.52128     15.57913        -0.006486     -0.016292     -0.020915
      3.06491      2.75104      5.15522         0.005010      0.017084      0.020990
      3.06780      2.74026     12.08955        -0.005080      0.000765      0.001041
      3.07152      2.76694     18.99657        -0.024946      0.011724      0.002459
     -0.87354      6.98631      1.70880        -0.014263      0.029248      0.006320
     -0.87662      6.98293      8.60681         0.002607      0.007866      0.004654
     -0.84979      6.99489     15.54401        -0.011567     -0.008017      0.008995
      5.62729      1.27757      5.19054         0.011914      0.005879     -0.008732
      5.65432      1.28947     12.12772        -0.002483     -0.007855     -0.004718
      5.65090      1.28613     19.02567         0.014832     -0.032005     -0.006809
      5.02153      1.02048      1.72497        -0.033681     -0.018123     -0.016390
      5.02319      1.01504      8.73390         0.004274      0.005067      0.007598
      5.03616      1.03418     15.53614        -0.023898     -0.003233     -0.034357
     -0.25864      7.23821      5.19811         0.022847      0.003298      0.034595
     -0.24543      7.25737     12.00092        -0.005265     -0.005959     -0.007749
     -0.24434      7.25202     19.00999         0.034359      0.017417      0.016024
      6.14823      3.81313      1.70688        -0.046343      0.000529      0.010704
      6.15194      3.85404      8.69216        -0.001074     -0.002298     -0.005714
      6.14654      3.82771     15.46872        -0.009173      0.007701      0.038264
     -1.36897      4.44476      5.26576         0.009674     -0.008479     -0.037773
     -1.37411      4.41843     12.04257         0.002337      0.001712      0.005706
     -1.37088      4.45955     19.02767         0.048166     -0.000620     -0.010384
      3.17363      3.40507      1.77981        -0.006115     -0.005577     -0.015354
      3.14580      3.40385      8.73051        -0.009157      0.001673     -0.000983
      3.15787      3.40084     15.52985        -0.017646      0.006855      0.000394
      1.61959      4.87142      5.20456         0.017882     -0.005541     -0.000484
      1.63201      4.86862     12.00421         0.008685     -0.001107      0.001085
      1.60369      4.86739     18.95482         0.005461      0.005503      0.015198
      0.04332     -0.00416      1.61807        -0.000880      0.023629      0.005690
      9.54365      0.00394      8.26707         0.011279     -0.003342      0.005710
     -4.76617      8.26443     15.79469        -0.007477      0.005873     -0.043093
      9.54363      0.00794      4.94011         0.007427     -0.006047      0.043508
     -4.76592      8.26851     12.46733        -0.011384      0.003577     -0.006958
     -0.04244      0.00428     19.11634         0.003229     -0.023556     -0.010885
      1.20600      2.13400      1.76864        -0.014659     -0.003624      0.005245
      1.18209      2.04470      8.64540        -0.000130     -0.000032      0.001304
      1.19753      2.06958     15.53914        -0.005088      0.003645     -0.000038
      3.57990      6.20276      5.19549         0.005417     -0.003749     -0.000154
      3.59566      6.22778     12.08916        -0.000025      0.000019     -0.001117
      3.57137      6.13816     18.96578         0.014906      0.003253     -0.004947
      7.17525      0.00132      1.74415         0.010135     -0.021209     -0.029343
      7.18593      0.00750      8.65332         0.000801     -0.003076     -0.008744
      2.38979      8.26672     15.54757        -0.010064      0.006133      0.002452
      2.38773      0.00579      5.18703         0.010107     -0.006307     -0.002763
     -2.40816      8.26496     12.08122        -0.000810      0.003086      0.008836
      2.37794     -0.00130     18.99050        -0.010119      0.021755      0.029411
     -3.55538      6.16191      1.75576        -0.018125     -0.044848      0.019195
      5.95157      6.23269      8.64289        -0.000617     -0.000485      0.006213
     -3.56895      6.18866     15.53637        -0.012332      0.013260     -0.003967
      8.34644      2.08374      5.19815         0.012344     -0.013161      0.003893
     -1.17382      2.03980     12.09170         0.000391      0.000389     -0.006202
     -1.21950      2.11081     18.97879         0.017521      0.044830     -0.018944
      0.02885      5.52228      6.92733        -0.006740     -0.006381     -0.004145
      0.02210      5.51762     13.81175        -0.008397     -0.004632     -0.002066
      0.03302      5.52150      0.00851        -0.046887     -0.032594     -0.001169
      4.75552      2.75473      6.92285         0.008217      0.004727      0.002217
      4.74887      2.75027     13.80717         0.006646      0.006190      0.004105
      4.74437      2.75083     20.72609         0.047046      0.032845      0.001086
      4.79923      2.73276      3.47369        -0.009496      0.008256     -0.007008
      4.80101      2.76604     10.40364         0.001751     -0.001236      0.001065
      4.79408      2.74628     17.27650         0.025890      0.029657     -0.013941
     -0.01678      5.52602      3.45801        -0.025867     -0.029395      0.014162
     -0.02320      5.50645     10.33098        -0.001857      0.001120     -0.001112
     -0.02162      5.53991     17.26090         0.009316     -0.008156      0.006750
      3.66234      0.24570      1.71931         0.010151      0.026942      0.020465
      3.66804      0.24438      8.63443         0.003951     -0.006521     -0.001725
      3.68317      0.25181     15.54866        -0.010468      0.035253     -0.019372
      1.09431      8.02059      5.18589         0.010482     -0.033430      0.019013
      1.10972      8.02800     12.10017        -0.004054      0.008945      0.001436
      1.11491      8.02666     19.01522        -0.010277     -0.023769     -0.018762
      7.50634      3.04162      1.71715         0.020103      0.014938      0.031102
      7.49611      3.05994      8.63538         0.008547      0.007741      0.007059
      7.50387      3.05715     15.53961        -0.017339     -0.003781     -0.003834
     -2.72630      5.21529      5.19501         0.015640      0.005011      0.002751
     -2.71824      5.21255     12.09919        -0.010016     -0.008801     -0.006919
     -2.72902      5.23094     19.01738        -0.025814     -0.019900     -0.033252
      3.16033      4.96811      1.73663         0.001989      0.020861      0.021529
      3.15359      4.96430      8.65059        -0.001299      0.004900     -0.007419
      3.15687      4.96338     15.55269         0.011592     -0.027235     -0.023296
      1.62062      3.30891      5.18174        -0.009532      0.025520      0.023115
      1.62412      3.30819     12.08407         0.003865     -0.005031      0.006683
      1.61694      3.30434     18.99795         0.004357     -0.021378     -0.021950
      0.00685      0.01207      3.96131         0.010060      0.006489     -0.041019
     -4.76386      8.26641     13.44529         0.000448     -0.000391      0.007544
      9.16264     -0.04378     20.02858        -0.037206      0.003137     -0.009733
      0.38907      0.04365      0.70519         0.035185     -0.003216      0.015152
      9.54165      0.00604      7.28907        -0.000544      0.000392     -0.006061
     -4.78172      8.26023     16.77350        -0.009994     -0.006453      0.040474
 -----------------------------------------------------------------------------------
    total drift:                               -0.000255     -0.000523     -0.000062


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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -934.59945955 eV

  energy  without entropy=     -934.59945955  energy(sigma->0) =     -934.59945955
 
 d Force = 0.4265936E-02[ 0.202E-02, 0.651E-02]  d Energy = 0.4312669E-02-0.467E-04
 d Force =-0.2393047E+00[-0.253E+00,-0.225E+00]  d Ewald  =-0.2392855E+00-0.192E-04


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


    POTLOK:  cpu time    0.04: real time    0.04


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


 stress matrix after NEB project (eV)
    -46.50439      0.38759      1.60304
      0.38759    -44.18095     -0.19819
      1.60304     -0.19819    -45.56778
  FORCES: max atom, RMS     0.060123    0.027216
  FORCE total and by dimension    0.312690    0.050469
  Stress total and by dimension   78.718206   46.504390


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


    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   :      61331.13 KBytes
  max/ min on nodes  :       5748.80       4786.02

    ORTHCH:  cpu time    0.24: real time    0.25
     LOOP+:  cpu time   15.54: real time   15.63


----------------------------------------- Iteration   23(   1)  ---------------------------------------


    POTLOK:  cpu time    0.03: real time    0.03
    SETDIJ:  cpu time    0.01: real time    0.01
     EDDAV:  cpu time    1.74: real time    1.74
       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    1.82: real time    1.83

 eigenvalue-minimisations  :  4176
 total energy-change (2. order) : 0.1966045E-02  (-0.1241435E+00)
 number of electron     863.9999939 magnetization 
 augmentation part      122.8595790 magnetization 

 Broyden mixing:
  rms(total) = 0.22231E-01    rms(broyden)= 0.22099E-01
  rms(prec ) = 0.22634E-01
  weight for this iteration     100.00

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      3158.96111844
  Ewald energy   TEWEN  =    -49542.83669710
  -Hartree energ DENC   =    -17289.15455794
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      3631.59565986
  PAW double counting   =    101744.03253543  -101740.26748898
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -8039.61434702
  atomic energy  EATOM  =     67142.68628395
  ---------------------------------------------------
  free energy    TOTEN  =      -934.59749337 eV

  energy without entropy =     -934.59749337  energy(sigma->0) =     -934.59749337


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




----------------------------------------- Iteration   23(   2)  ---------------------------------------


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

 eigenvalue-minimisations  :  4176
 total energy-change (2. order) :-0.2704643E-02  (-0.3058627E-02)
 number of electron     863.9999939 magnetization 
 augmentation part      122.8597780 magnetization 

 Broyden mixing:
  rms(total) = 0.89844E-02    rms(broyden)= 0.89431E-02
  rms(prec ) = 0.94822E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.9365
  0.9365

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      3158.96111844
  Ewald energy   TEWEN  =    -49542.83669710
  -Hartree energ DENC   =    -17289.11082265
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      3631.59173762
  PAW double counting   =    101741.94643955  -101738.18342217
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -8039.65483565
  atomic energy  EATOM  =     67142.68628395
  ---------------------------------------------------
  free energy    TOTEN  =      -934.60019802 eV

  energy without entropy =     -934.60019802  energy(sigma->0) =     -934.60019802


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




----------------------------------------- Iteration   23(   3)  ---------------------------------------


    POTLOK:  cpu time    0.03: real time    0.03
    SETDIJ:  cpu time    0.01: real time    0.01
    EDDIAG:  cpu time    0.42: real time    0.42
  RMM-DIIS:  cpu time    0.88: real time    0.89
    ORTHCH:  cpu time    0.12: real time    0.12
       DOS:  cpu time    0.00: real time    0.00
    CHARGE:  cpu time    0.04: real time    0.04
    MIXING:  cpu time    0.00: real time    0.00
    --------------------------------------------
      LOOP:  cpu time    1.51: real time    1.52

 eigenvalue-minimisations  :  5070
 total energy-change (2. order) : 0.2243658E-03  (-0.9814794E-04)
 number of electron     863.9999939 magnetization 
 augmentation part      122.8594914 magnetization 

 Broyden mixing:
  rms(total) = 0.58043E-02    rms(broyden)= 0.57987E-02
  rms(prec ) = 0.61514E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.6494
  1.0558  2.2430

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      3158.96111844
  Ewald energy   TEWEN  =    -49542.83669710
  -Hartree energ DENC   =    -17289.14572175
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      3631.59388253
  PAW double counting   =    101741.34284028  -101737.57996016
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -8039.62171984
  atomic energy  EATOM  =     67142.68628395
  ---------------------------------------------------
  free energy    TOTEN  =      -934.59997365 eV

  energy without entropy =     -934.59997365  energy(sigma->0) =     -934.59997365


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




----------------------------------------- Iteration   23(   4)  ---------------------------------------


    POTLOK:  cpu time    0.03: real time    0.03
    SETDIJ:  cpu time    0.01: real time    0.01
    EDDIAG:  cpu time    0.34: real time    0.34
  RMM-DIIS:  cpu time    0.81: real time    0.81
    ORTHCH:  cpu time    0.12: real time    0.12
       DOS:  cpu time    0.00: real time    0.00
    CHARGE:  cpu time    0.05: real time    0.04
    MIXING:  cpu time    0.00: real time    0.00
    --------------------------------------------
      LOOP:  cpu time    1.35: real time    1.36

 eigenvalue-minimisations  :  4344
 total energy-change (2. order) : 0.5910738E-04  (-0.6312286E-04)
 number of electron     863.9999939 magnetization 
 augmentation part      122.8590915 magnetization 

 Broyden mixing:
  rms(total) = 0.19384E-02    rms(broyden)= 0.19357E-02
  rms(prec ) = 0.20539E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.3021
  2.1814  0.9868  0.7381

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      3158.96111844
  Ewald energy   TEWEN  =    -49542.83669710
  -Hartree energ DENC   =    -17289.16967012
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      3631.59529143
  PAW double counting   =    101740.34436985  -101736.57999557
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -8039.60061541
  atomic energy  EATOM  =     67142.68628395
  ---------------------------------------------------
  free energy    TOTEN  =      -934.59991454 eV

  energy without entropy =     -934.59991454  energy(sigma->0) =     -934.59991454


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




----------------------------------------- Iteration   23(   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    1.17: real time    1.17
    ORTHCH:  cpu time    0.12: real time    0.12
       DOS:  cpu time    0.00: real time    0.00
    CHARGE:  cpu time    0.04: real time    0.05
    MIXING:  cpu time    0.00: real time    0.00
    --------------------------------------------
      LOOP:  cpu time    1.70: real time    1.72

 eigenvalue-minimisations  :  6429
 total energy-change (2. order) : 0.1175767E-04  (-0.4349125E-05)
 number of electron     863.9999939 magnetization 
 augmentation part      122.8591029 magnetization 

 Broyden mixing:
  rms(total) = 0.11432E-02    rms(broyden)= 0.11430E-02
  rms(prec ) = 0.12073E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.4139
  2.1078  0.8844  1.3318  1.3318

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      3158.96111844
  Ewald energy   TEWEN  =    -49542.83669710
  -Hartree energ DENC   =    -17289.16060058
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      3631.59460364
  PAW double counting   =    101740.24943884  -101736.48467650
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -8039.60937347
  atomic energy  EATOM  =     67142.68628395
  ---------------------------------------------------
  free energy    TOTEN  =      -934.59990279 eV

  energy without entropy =     -934.59990279  energy(sigma->0) =     -934.59990279


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




----------------------------------------- Iteration   23(   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    1.00: real time    1.00
    ORTHCH:  cpu time    0.12: real time    0.12
       DOS:  cpu time    0.00: real time    0.00
    CHARGE:  cpu time    0.04: real time    0.04
    MIXING:  cpu time    0.00: real time    0.00
    --------------------------------------------
      LOOP:  cpu time    1.54: real time    1.54

 eigenvalue-minimisations  :  5356
 total energy-change (2. order) :-0.8370407E-06  (-0.4485421E-05)
 number of electron     863.9999939 magnetization 
 augmentation part      122.8592346 magnetization 

 Broyden mixing:
  rms(total) = 0.60851E-03    rms(broyden)= 0.60772E-03
  rms(prec ) = 0.65097E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.3670
  2.3492  1.0725  1.0725  1.1703  1.1703

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      3158.96111844
  Ewald energy   TEWEN  =    -49542.83669710
  -Hartree energ DENC   =    -17289.15046541
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      3631.59381187
  PAW double counting   =    101739.99486828  -101736.22923792
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -8039.61958573
  atomic energy  EATOM  =     67142.68628395
  ---------------------------------------------------
  free energy    TOTEN  =      -934.59990362 eV

  energy without entropy =     -934.59990362  energy(sigma->0) =     -934.59990362


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




----------------------------------------- Iteration   23(   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    0.90: 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  :  4755
 total energy-change (2. order) : 0.4759786E-06  (-0.1107339E-05)
 number of electron     863.9999939 magnetization 
 augmentation part      122.8591813 magnetization 

 Broyden mixing:
  rms(total) = 0.25238E-03    rms(broyden)= 0.25223E-03
  rms(prec ) = 0.26515E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.4487
  2.5886  2.0951  1.0295  1.0295  0.9255  1.0239

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      3158.96111844
  Ewald energy   TEWEN  =    -49542.83669710
  -Hartree energ DENC   =    -17289.15606846
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      3631.59424205
  PAW double counting   =    101740.04682853  -101736.28118291
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -8039.61442764
  atomic energy  EATOM  =     67142.68628395
  ---------------------------------------------------
  free energy    TOTEN  =      -934.59990315 eV

  energy without entropy =     -934.59990315  energy(sigma->0) =     -934.59990315


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




----------------------------------------- Iteration   23(   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    0.54: 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    1.03: real time    1.04

 eigenvalue-minimisations  :  2584
 total energy-change (2. order) :-0.3348396E-07  (-0.1243004E-06)
 number of electron     863.9999939 magnetization 
 augmentation part      122.8591813 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      3158.96111844
  Ewald energy   TEWEN  =    -49542.83669710
  -Hartree energ DENC   =    -17289.15606060
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      3631.59425083
  PAW double counting   =    101740.05247848  -101736.28644638
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -8039.61483079
  atomic energy  EATOM  =     67142.68628395
  ---------------------------------------------------
  free energy    TOTEN  =      -934.59990318 eV

  energy without entropy =     -934.59990318  energy(sigma->0) =     -934.59990318


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




 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 -71.5247       2 -71.4684       3 -71.5002       4 -71.5005       5 -71.4682
       6 -71.5249       7 -71.5012       8 -71.4661       9 -71.4799      10 -71.4798
      11 -71.4659      12 -71.5020      13 -71.4943      14 -71.4556      15 -71.4883
      16 -71.4884      17 -71.4557      18 -71.4955      19 -71.4776      20 -71.4838
      21 -71.4812      22 -71.4807      23 -71.4837      24 -71.4774      25 -71.4780
      26 -71.4893      27 -71.5340      28 -71.5339      29 -71.4891      30 -71.4784
      31 -71.5099      32 -71.4933      33 -71.5165      34 -71.5158      35 -71.4932
      36 -71.5098      37 -71.7251      38 -71.7276      39 -71.6976      40 -71.6978
      41 -71.7272      42 -71.7236      43 -71.7480      44 -71.7346      45 -71.7084
      46 -71.7080      47 -71.7340      48 -71.7466      49 -71.7230      50 -71.7295
      51 -71.7216      52 -71.7216      53 -71.7288      54 -71.7220      55 -71.7025
      56 -71.6968      57 -71.6895      58 -71.6901      59 -71.6969      60 -71.7029
      61 -71.7326      62 -71.6947      63 -71.6808      64 -71.6813      65 -71.6950
      66 -71.7333      67 -71.7467      68 -71.6925      69 -71.6914      70 -71.6921
      71 -71.6924      72 -71.7473      73 -71.3480      74 -71.0876      75 -71.1458
      76 -71.1459      77 -71.0878      78 -71.3487      79 -44.6767      80 -44.5866
      81 -44.6219      82 -44.6220      83 -44.5863      84 -44.6769      85 -44.6783
      86 -44.6033      87 -44.6003      88 -44.6004      89 -44.6032      90 -44.6787
      91 -44.6259      92 -44.5888      93 -44.6238      94 -44.6240      95 -44.5888
      96 -44.6258      97 -44.7881      98 -44.9535      99 -44.8821     100 -44.9536
     101 -44.7876     102 -44.8811     103 -44.8393     104 -44.8637     105 -44.8955
     106 -44.8962     107 -44.8642     108 -44.8400     109 -86.5627     110 -86.5420
     111 -86.5434     112 -86.5437     113 -86.5417     114 -86.5629     115 -86.5667
     116 -86.5403     117 -86.5288     118 -86.5289     119 -86.5402     120 -86.5667
     121 -86.5715     122 -86.5416     123 -86.5440     124 -86.5441     125 -86.5414
     126 -86.5716     127 -35.8171     128 -35.7685     129 -36.2892     130 -36.2863
     131 -35.7675     132 -35.8170
 
 
 
 E-fermi :   2.0570     XC(G=0): -10.0061     alpha+bet :-11.5698


 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -36.0604      2.00000
      2     -36.0603      2.00000
      3     -36.0125      2.00000
      4     -36.0117      2.00000
      5     -35.9954      2.00000
      6     -35.9945      2.00000
      7     -35.9855      2.00000
      8     -35.9850      2.00000
      9     -35.9577      2.00000
     10     -35.9570      2.00000
     11     -35.9105      2.00000
     12     -35.9100      2.00000
     13     -35.8044      2.00000
     14     -35.8039      2.00000
     15     -35.8003      2.00000
     16     -35.7997      2.00000
     17     -35.7540      2.00000
     18     -35.7539      2.00000
     19     -35.7479      2.00000
     20     -35.7477      2.00000
     21     -35.7448      2.00000
     22     -35.7447      2.00000
     23     -35.7265      2.00000
     24     -35.7260      2.00000
     25     -35.7247      2.00000
     26     -35.7246      2.00000
     27     -35.7126      2.00000
     28     -35.7119      2.00000
     29     -35.7102      2.00000
     30     -35.7090      2.00000
     31     -18.3188      2.00000
     32     -18.2969      2.00000
     33     -18.2938      2.00000
     34     -18.2823      2.00000
     35     -18.2672      2.00000
     36     -18.2554      2.00000
     37     -18.2542      2.00000
     38     -18.2483      2.00000
     39     -18.2455      2.00000
     40     -18.2234      2.00000
     41     -18.2204      2.00000
     42     -18.1688      2.00000
     43     -18.1673      2.00000
     44     -18.1579      2.00000
     45     -18.1496      2.00000
     46     -18.1486      2.00000
     47     -18.0711      2.00000
     48     -18.0629      2.00000
     49     -17.5642      2.00000
     50     -17.4508      2.00000
     51     -17.4445      2.00000
     52     -17.3023      2.00000
     53     -17.2926      2.00000
     54     -17.2732      2.00000
     55     -17.2467      2.00000
     56     -17.2404      2.00000
     57     -17.2349      2.00000
     58     -17.2342      2.00000
     59     -17.2286      2.00000
     60     -17.2270      2.00000
     61     -17.2150      2.00000
     62     -17.1851      2.00000
     63     -17.1829      2.00000
     64     -17.1801      2.00000
     65     -17.1765      2.00000
     66     -17.1719      2.00000
     67     -17.1609      2.00000
     68     -17.1465      2.00000
     69     -17.1284      2.00000
     70     -17.1118      2.00000
     71     -17.1076      2.00000
     72     -17.1005      2.00000
     73     -17.0885      2.00000
     74     -17.0865      2.00000
     75     -17.0808      2.00000
     76     -17.0781      2.00000
     77     -17.0764      2.00000
     78     -17.0727      2.00000
     79     -17.0700      2.00000
     80     -17.0522      2.00000
     81     -17.0501      2.00000
     82     -17.0440      2.00000
     83     -17.0420      2.00000
     84     -17.0369      2.00000
     85     -17.0358      2.00000
     86     -17.0315      2.00000
     87     -17.0257      2.00000
     88     -17.0065      2.00000
     89     -16.9907      2.00000
     90     -16.9636      2.00000
     91     -16.9606      2.00000
     92     -16.9487      2.00000
     93     -16.9345      2.00000
     94     -16.9307      2.00000
     95     -16.9251      2.00000
     96     -16.9233      2.00000
     97     -16.9082      2.00000
     98     -16.8959      2.00000
     99     -16.8913      2.00000
    100     -16.8884      2.00000
    101     -16.8849      2.00000
    102     -16.8792      2.00000
    103     -16.8791      2.00000
    104     -16.8726      2.00000
    105     -16.8707      2.00000
    106     -16.8657      2.00000
    107     -16.8633      2.00000
    108     -16.8608      2.00000
    109     -16.8539      2.00000
    110     -16.8521      2.00000
    111     -16.8480      2.00000
    112     -16.8445      2.00000
    113     -16.8433      2.00000
    114     -16.8396      2.00000
    115     -16.8331      2.00000
    116     -16.8038      2.00000
    117     -16.8022      2.00000
    118     -16.7891      2.00000
    119     -16.7817      2.00000
    120     -16.7755      2.00000
    121     -16.7689      2.00000
    122     -16.7351      2.00000
    123     -16.7294      2.00000
    124     -16.6986      2.00000
    125     -16.6965      2.00000
    126     -16.6938      2.00000
    127     -16.6836      2.00000
    128     -16.6832      2.00000
    129     -16.6809      2.00000
    130     -16.6748      2.00000
    131     -16.6433      2.00000
    132     -16.6428      2.00000
    133     -16.6359      2.00000
    134     -16.6326      2.00000
    135     -16.6131      2.00000
    136     -16.6104      2.00000
    137     -16.5949      2.00000
    138     -16.5926      2.00000
    139     -15.5852      2.00000
    140     -15.4417      2.00000
    141     -15.4400      2.00000
    142     -15.4346      2.00000
    143     -15.4230      2.00000
    144     -15.3865      2.00000
    145     -15.3806      2.00000
    146     -15.3789      2.00000
    147     -15.3727      2.00000
    148     -15.3573      2.00000
    149     -15.3535      2.00000
    150     -15.3482      2.00000
    151     -15.3224      2.00000
    152     -15.3181      2.00000
    153     -15.3162      2.00000
    154     -15.3063      2.00000
    155     -15.2647      2.00000
    156     -15.2404      2.00000
    157     -15.2394      2.00000
    158     -15.2314      2.00000
    159     -15.2288      2.00000
    160     -15.2229      2.00000
    161     -15.2193      2.00000
    162     -15.2067      2.00000
    163     -15.2014      2.00000
    164     -15.1928      2.00000
    165     -15.1881      2.00000
    166     -15.1880      2.00000
    167     -15.1840      2.00000
    168     -15.1777      2.00000
    169     -15.1722      2.00000
    170     -15.1676      2.00000
    171     -15.1652      2.00000
    172     -15.1614      2.00000
    173     -15.1427      2.00000
    174     -15.1401      2.00000
    175     -15.1103      2.00000
    176     -15.1031      2.00000
    177     -15.0904      2.00000
    178     -15.0853      2.00000
    179     -15.0811      2.00000
    180     -15.0801      2.00000
    181     -15.0791      2.00000
    182     -15.0576      2.00000
    183     -15.0530      2.00000
    184     -15.0383      2.00000
    185     -15.0379      2.00000
    186     -15.0370      2.00000
    187     -15.0309      2.00000
    188     -15.0210      2.00000
    189     -15.0095      2.00000
    190     -14.9799      2.00000
    191     -14.9513      2.00000
    192     -14.9460      2.00000
    193     -14.9304      2.00000
    194     -14.8253      2.00000
    195     -14.7468      2.00000
    196     -14.7274      2.00000
    197     -14.6560      2.00000
    198     -14.6428      2.00000
    199      -5.3270      2.00000
    200      -5.1827      2.00000
    201      -5.1758      2.00000
    202      -5.0007      2.00000
    203      -4.9928      2.00000
    204      -4.9340      2.00000
    205      -4.9246      2.00000
    206      -4.9111      2.00000
    207      -4.9069      2.00000
    208      -4.9043      2.00000
    209      -4.8936      2.00000
    210      -4.8527      2.00000
    211      -4.8448      2.00000
    212      -4.8270      2.00000
    213      -4.8207      2.00000
    214      -4.8198      2.00000
    215      -4.8180      2.00000
    216      -4.8125      2.00000
    217      -3.3535      2.00000
    218      -3.1328      2.00000
    219      -3.0815      2.00000
    220      -3.0709      2.00000
    221      -3.0320      2.00000
    222      -3.0222      2.00000
    223      -3.0157      2.00000
    224      -3.0151      2.00000
    225      -3.0030      2.00000
    226      -2.9936      2.00000
    227      -2.9889      2.00000
    228      -2.9806      2.00000
    229      -2.9782      2.00000
    230      -2.9711      2.00000
    231      -2.9649      2.00000
    232      -2.9315      2.00000
    233      -2.9284      2.00000
    234      -2.9261      2.00000
    235      -2.8665      2.00000
    236      -2.8448      2.00000
    237      -2.8190      2.00000
    238      -2.7768      2.00000
    239      -2.7731      2.00000
    240      -2.7493      2.00000
    241      -2.7489      2.00000
    242      -2.7185      2.00000
    243      -2.6891      2.00000
    244      -2.6567      2.00000
    245      -2.6488      2.00000
    246      -2.6413      2.00000
    247      -2.6387      2.00000
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    249      -2.6117      2.00000
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    476       9.2265      0.00000
    477       9.2375      0.00000
    478       9.2427      0.00000
    479       9.2540      0.00000
    480       9.2773      0.00000
    481       9.3041      0.00000
    482       9.3190      0.00000
    483       9.3213      0.00000
    484       9.3451      0.00000
    485       9.3619      0.00000
    486       9.3627      0.00000
    487       9.3717      0.00000
    488       9.3864      0.00000
    489       9.3884      0.00000
    490       9.4003      0.00000
    491       9.4088      0.00000
    492       9.4098      0.00000
    493       9.4222      0.00000
    494       9.4378      0.00000
    495       9.4484      0.00000
    496       9.4548      0.00000
    497       9.4632      0.00000
    498       9.4723      0.00000
    499       9.4769      0.00000
    500       9.4884      0.00000
    501       9.4895      0.00000
    502       9.5039      0.00000
    503       9.5149      0.00000
    504       9.5469      0.00000
    505       9.5655      0.00000
    506       9.5761      0.00000
    507       9.5924      0.00000
    508       9.6085      0.00000
    509       9.6441      0.00000
    510       9.6513      0.00000
    511       9.6770      0.00000
    512       9.6876      0.00000
    513       9.7027      0.00000
    514       9.7134      0.00000
    515       9.7497      0.00000
    516       9.7559      0.00000
    517       9.7584      0.00000
    518       9.7864      0.00000
    519       9.8089      0.00000
    520       9.8424      0.00000
    521       9.8448      0.00000
    522       9.8697      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
 12.379 -15.078   0.025  -0.066  -0.041  -0.032   0.083   0.051
-15.078  18.386  -0.032   0.084   0.052   0.041  -0.106  -0.066
  0.025  -0.032  -8.573   0.029   0.020  10.317  -0.038  -0.026
 -0.066   0.084   0.029  -8.649  -0.051  -0.038  10.419   0.068
 -0.041   0.052   0.020  -0.051  -8.598  -0.026   0.068  10.351
 -0.032   0.041  10.317  -0.038  -0.026 -12.267   0.052   0.035
  0.083  -0.106  -0.038  10.419   0.068   0.052 -12.403  -0.092
  0.051  -0.066  -0.026   0.068  10.351   0.035  -0.092 -12.312
 total augmentation occupancy for first ion, spin component:           1
  2.913   0.519  -0.094   0.249   0.158  -0.041   0.109   0.069
  0.519   0.137  -0.089   0.234   0.146  -0.022   0.061   0.038
 -0.094  -0.089   2.210  -0.042  -0.041   0.265  -0.040  -0.030
  0.249   0.234  -0.042   2.375   0.107  -0.040   0.378   0.077
  0.158   0.146  -0.041   0.107   2.251  -0.030   0.077   0.300
 -0.041  -0.022   0.265  -0.040  -0.030   0.036  -0.012  -0.009
  0.109   0.061  -0.040   0.378   0.077  -0.012   0.070   0.023
  0.069   0.038  -0.030   0.077   0.300  -0.009   0.023   0.047


------------------------ 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    0.44: real time    0.44
    STRESS:  cpu time    1.33: real time    1.33
    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  3158.96112  3158.96112  3158.96112
  Ewald  -16852.90958-16845.78281-15844.61227    10.64461     0.02663   -90.43132
  Hartree  5611.76395  5614.89570  6062.49546     5.65056    -3.89830   -26.70196
  E(xc)   -4053.20014 -4053.27204 -4048.51097     0.03740    -0.01737    -0.27863
  Local   -2022.47769 -2035.80492 -3398.19248   -15.35093     2.35067   100.07978
  n-local -2180.41228 -2180.92894 -2195.75588    -0.10917     0.52635    -0.57218
  augment  1164.05035  1164.32630  1164.01868    -0.03160     0.10761     1.09041
  Kinetic 15127.65944 15133.44134 15056.03885    -0.33801     0.71935    18.40532
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total     -46.56483   -44.16425   -45.55747     0.50286    -0.18505     1.59142
  in kB     -45.53450   -43.18703   -44.54943     0.49174    -0.18096     1.55620
  external pressure =      -44.42 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
 -----------------------------------------------------------------------------------------------
   0.871E+02 -.266E+00 0.101E+03   -.104E+03 0.106E+02 -.128E+03   0.167E+02 -.103E+02 0.269E+02   -.141E-03 0.144E-03 -.196E-05
   0.833E+02 -.195E+01 0.916E+02   -.985E+02 0.133E+02 -.119E+03   0.152E+02 -.113E+02 0.277E+02   -.489E-04 0.367E-04 0.249E-03
   0.932E+02 0.649E+01 0.113E+03   -.110E+03 0.311E+01 -.140E+03   0.172E+02 -.962E+01 0.270E+02   0.151E-04 0.131E-03 -.201E-03
   -.932E+02 -.650E+01 -.113E+03   0.110E+03 -.309E+01 0.140E+03   -.172E+02 0.962E+01 -.270E+02   -.211E-04 -.131E-03 0.194E-03
   -.834E+02 0.194E+01 -.916E+02   0.985E+02 -.133E+02 0.119E+03   -.152E+02 0.113E+02 -.277E+02   0.515E-04 -.368E-04 -.266E-03
   -.871E+02 0.262E+00 -.101E+03   0.104E+03 -.106E+02 0.128E+03   -.167E+02 0.103E+02 -.269E+02   0.139E-03 -.146E-03 0.270E-04
   -.449E+02 0.750E+02 0.100E+03   0.452E+02 -.950E+02 -.128E+03   -.266E+00 0.200E+02 0.272E+02   0.128E-03 -.336E-04 -.994E-04
   -.403E+02 0.756E+02 0.924E+02   0.386E+02 -.950E+02 -.120E+03   0.168E+01 0.194E+02 0.275E+02   -.158E-04 0.698E-04 0.266E-03
   -.517E+02 0.788E+02 0.110E+03   0.533E+02 -.992E+02 -.137E+03   -.159E+01 0.204E+02 0.266E+02   0.789E-04 0.647E-04 -.126E-03
   0.517E+02 -.788E+02 -.110E+03   -.533E+02 0.992E+02 0.137E+03   0.158E+01 -.204E+02 -.266E+02   -.776E-04 -.662E-04 0.115E-03
   0.403E+02 -.756E+02 -.924E+02   -.386E+02 0.950E+02 0.120E+03   -.168E+01 -.194E+02 -.275E+02   0.208E-04 -.709E-04 -.281E-03
   0.449E+02 -.750E+02 -.100E+03   -.452E+02 0.950E+02 0.128E+03   0.278E+00 -.200E+02 -.272E+02   -.126E-03 0.385E-04 0.129E-03
   -.427E+02 -.780E+02 0.100E+03   0.598E+02 0.872E+02 -.128E+03   -.171E+02 -.918E+01 0.277E+02   -.865E-04 0.506E-04 -.149E-03
   -.426E+02 -.717E+02 0.931E+02   0.597E+02 0.796E+02 -.121E+03   -.171E+02 -.794E+01 0.279E+02   0.811E-05 -.295E-04 0.232E-03
   -.416E+02 -.827E+02 0.112E+03   0.583E+02 0.931E+02 -.139E+03   -.167E+02 -.104E+02 0.271E+02   -.156E-03 0.409E-04 -.155E-03
   0.416E+02 0.827E+02 -.112E+03   -.583E+02 -.931E+02 0.139E+03   0.167E+02 0.104E+02 -.271E+02   0.157E-03 -.353E-04 0.144E-03
   0.426E+02 0.717E+02 -.931E+02   -.597E+02 -.796E+02 0.121E+03   0.171E+02 0.794E+01 -.279E+02   -.146E-04 0.315E-04 -.246E-03
   0.427E+02 0.780E+02 -.100E+03   -.598E+02 -.873E+02 0.128E+03   0.171E+02 0.918E+01 -.277E+02   0.829E-04 -.530E-04 0.179E-03
   -.882E+02 -.534E+00 0.953E+02   0.105E+03 -.970E+01 -.123E+03   -.166E+02 0.102E+02 0.273E+02   0.103E-04 -.111E-03 -.316E-03
   -.105E+03 -.718E+01 0.106E+03   0.124E+03 -.135E+01 -.133E+03   -.187E+02 0.853E+01 0.264E+02   0.155E-04 -.349E-04 -.998E-04
   -.898E+02 -.418E+01 0.106E+03   0.107E+03 -.546E+01 -.133E+03   -.171E+02 0.964E+01 0.272E+02   0.394E-03 0.173E-03 0.662E-03
   0.898E+02 0.418E+01 -.106E+03   -.107E+03 0.546E+01 0.133E+03   0.171E+02 -.964E+01 -.272E+02   -.393E-03 -.179E-03 -.655E-03
   0.105E+03 0.716E+01 -.106E+03   -.124E+03 0.136E+01 0.132E+03   0.187E+02 -.853E+01 -.264E+02   -.137E-04 0.342E-04 0.910E-04
   0.882E+02 0.535E+00 -.953E+02   -.105E+03 0.970E+01 0.123E+03   0.166E+02 -.102E+02 -.273E+02   -.149E-04 0.110E-03 0.311E-03
   0.445E+02 -.732E+02 0.929E+02   -.428E+02 0.923E+02 -.120E+03   -.164E+01 -.191E+02 0.272E+02   -.114E-03 -.535E-05 -.445E-03
   0.589E+02 -.850E+02 0.106E+03   -.599E+02 0.105E+03 -.133E+03   0.100E+01 -.199E+02 0.269E+02   -.304E-04 0.183E-04 -.115E-03
   0.478E+02 -.748E+02 0.108E+03   -.478E+02 0.941E+02 -.136E+03   -.481E-01 -.193E+02 0.271E+02   0.341E-03 -.333E-03 0.416E-03
   -.478E+02 0.748E+02 -.108E+03   0.478E+02 -.941E+02 0.136E+03   0.539E-01 0.193E+02 -.271E+02   -.339E-03 0.331E-03 -.407E-03
   -.589E+02 0.850E+02 -.106E+03   0.599E+02 -.105E+03 0.133E+03   -.100E+01 0.199E+02 -.269E+02   0.337E-04 -.158E-04 0.103E-03
   -.444E+02 0.732E+02 -.929E+02   0.428E+02 -.923E+02 0.120E+03   0.165E+01 0.191E+02 -.272E+02   0.116E-03 0.539E-05 0.442E-03
   0.460E+02 0.755E+02 0.901E+02   -.639E+02 -.843E+02 -.117E+03   0.179E+02 0.884E+01 0.266E+02   0.114E-03 -.123E-04 -.498E-03
   0.459E+02 0.954E+02 0.105E+03   -.629E+02 -.107E+03 -.131E+03   0.170E+02 0.114E+02 0.264E+02   0.390E-04 -.365E-05 -.101E-03
   0.434E+02 0.823E+02 0.107E+03   -.603E+02 -.929E+02 -.133E+03   0.169E+02 0.106E+02 0.269E+02   0.955E-04 -.814E-05 0.506E-03
   -.434E+02 -.823E+02 -.107E+03   0.603E+02 0.929E+02 0.133E+03   -.169E+02 -.106E+02 -.269E+02   -.101E-03 0.819E-05 -.497E-03
   -.459E+02 -.954E+02 -.105E+03   0.629E+02 0.107E+03 0.131E+03   -.170E+02 -.114E+02 -.264E+02   -.441E-04 0.505E-05 0.886E-04
   -.460E+02 -.755E+02 -.901E+02   0.639E+02 0.843E+02 0.117E+03   -.179E+02 -.884E+01 -.266E+02   -.114E-03 0.157E-04 0.498E-03
   -.602E+02 -.295E+02 -.197E+01   0.855E+02 0.495E+02 0.212E+01   -.253E+02 -.200E+02 -.149E+00   0.251E-03 -.197E-03 -.320E-03
   -.644E+02 -.217E+02 -.451E+01   0.902E+02 0.405E+02 0.389E+01   -.259E+02 -.188E+02 0.613E+00   0.235E-04 0.329E-05 0.239E-03
   -.646E+02 -.268E+02 0.666E+01   0.902E+02 0.465E+02 -.630E+01   -.256E+02 -.197E+02 -.359E+00   0.964E-04 -.299E-04 0.415E-04
   0.645E+02 0.268E+02 -.669E+01   -.902E+02 -.465E+02 0.634E+01   0.256E+02 0.197E+02 0.357E+00   -.894E-04 0.385E-04 -.475E-04
   0.644E+02 0.217E+02 0.453E+01   -.902E+02 -.405E+02 -.391E+01   0.259E+02 0.188E+02 -.612E+00   -.188E-04 -.230E-05 -.251E-03
   0.601E+02 0.295E+02 0.196E+01   -.855E+02 -.495E+02 -.211E+01   0.253E+02 0.200E+02 0.150E+00   -.239E-03 0.206E-03 0.339E-03
   0.535E+02 -.441E+02 -.518E+01   -.832E+02 0.563E+02 0.548E+01   0.297E+02 -.122E+02 -.304E+00   0.316E-03 -.185E-03 -.311E-03
   0.505E+02 -.460E+02 -.976E+01   -.797E+02 0.589E+02 0.975E+01   0.292E+02 -.128E+02 0.779E-02   0.686E-04 -.571E-04 0.270E-03
   0.556E+02 -.397E+02 0.687E+01   -.855E+02 0.524E+02 -.630E+01   0.298E+02 -.127E+02 -.597E+00   0.615E-04 -.971E-04 0.147E-03
   -.556E+02 0.397E+02 -.689E+01   0.854E+02 -.524E+02 0.631E+01   -.298E+02 0.127E+02 0.598E+00   -.757E-04 0.102E-03 -.151E-03
   -.505E+02 0.460E+02 0.979E+01   0.797E+02 -.589E+02 -.979E+01   -.292E+02 0.128E+02 -.530E-02   -.709E-04 0.576E-04 -.283E-03
   -.535E+02 0.441E+02 0.517E+01   0.831E+02 -.563E+02 -.547E+01   -.297E+02 0.122E+02 0.304E+00   -.329E-03 0.184E-03 0.331E-03
   0.704E+01 0.670E+02 -.371E+00   -.319E+01 -.990E+02 0.108E+00   -.387E+01 0.320E+02 0.273E+00   0.978E-05 0.133E-04 -.292E-03
   0.126E+02 0.666E+02 -.577E+01   -.909E+01 -.983E+02 0.511E+01   -.349E+01 0.317E+02 0.660E+00   -.217E-04 0.264E-04 0.257E-03
   0.109E+02 0.678E+02 0.112E+02   -.697E+01 -.999E+02 -.117E+02   -.396E+01 0.321E+02 0.516E+00   0.330E-04 -.176E-03 0.154E-03
   -.109E+02 -.678E+02 -.112E+02   0.697E+01 0.998E+02 0.117E+02   0.396E+01 -.321E+02 -.514E+00   -.325E-04 0.155E-03 -.160E-03
   -.126E+02 -.666E+02 0.577E+01   0.909E+01 0.983E+02 -.512E+01   0.349E+01 -.317E+02 -.660E+00   0.283E-04 -.290E-04 -.269E-03
   -.706E+01 -.670E+02 0.371E+00   0.322E+01 0.989E+02 -.109E+00   0.387E+01 -.320E+02 -.272E+00   -.550E-05 -.212E-04 0.313E-03
   -.873E+02 0.129E+02 -.104E+01   0.116E+03 0.172E+01 0.996E+00   -.285E+02 -.146E+02 0.294E-01   0.508E-04 0.355E-03 0.221E-05
   -.873E+02 0.122E+02 -.154E+02   0.116E+03 0.250E+01 0.175E+02   -.286E+02 -.147E+02 -.202E+01   -.465E-04 -.638E-05 0.255E-03
   -.857E+02 0.118E+02 0.103E+02   0.114E+03 0.310E+01 -.106E+02   -.285E+02 -.149E+02 0.279E+00   -.213E-04 0.974E-04 0.930E-04
   0.857E+02 -.118E+02 -.102E+02   -.114E+03 -.309E+01 0.105E+02   0.285E+02 0.149E+02 -.272E+00   0.193E-04 -.916E-04 -.102E-03
   0.873E+02 -.122E+02 0.154E+02   -.116E+03 -.249E+01 -.174E+02   0.286E+02 0.147E+02 0.202E+01   0.441E-04 -.162E-05 -.266E-03
   0.874E+02 -.129E+02 0.981E+00   -.116E+03 -.171E+01 -.931E+00   0.285E+02 0.146E+02 -.383E-01   -.549E-04 -.363E-03 0.212E-04
   0.350E+02 -.759E+02 -.568E+00   -.624E+02 0.925E+02 0.237E+00   0.273E+02 -.167E+02 0.343E+00   -.821E-04 0.765E-04 -.404E-03
   0.336E+02 -.831E+02 -.825E+01   -.606E+02 0.101E+03 0.927E+01   0.270E+02 -.176E+02 -.103E+01   -.437E-04 0.493E-04 0.191E-03
   0.323E+02 -.786E+02 0.146E+02   -.595E+02 0.954E+02 -.161E+02   0.272E+02 -.168E+02 0.159E+01   0.151E-03 0.858E-05 0.280E-04
   -.323E+02 0.786E+02 -.146E+02   0.595E+02 -.954E+02 0.162E+02   -.272E+02 0.168E+02 -.159E+01   -.142E-03 -.165E-04 -.355E-04
   -.336E+02 0.831E+02 0.827E+01   0.606E+02 -.101E+03 -.929E+01   -.270E+02 0.176E+02 0.102E+01   0.490E-04 -.488E-04 -.199E-03
   -.350E+02 0.758E+02 0.583E+00   0.624E+02 -.925E+02 -.255E+00   -.273E+02 0.167E+02 -.340E+00   0.827E-04 -.737E-04 0.421E-03
   0.458E+02 0.662E+02 -.786E+01   -.464E+02 -.980E+02 0.892E+01   0.533E+00 0.318E+02 -.107E+01   -.244E-03 -.627E-06 -.308E-03
   0.543E+02 0.712E+02 -.148E+02   -.558E+02 -.103E+03 0.166E+02   0.155E+01 0.322E+02 -.181E+01   -.478E-04 -.157E-04 0.206E-03
   0.543E+02 0.680E+02 0.710E+01   -.555E+02 -.999E+02 -.737E+01   0.121E+01 0.320E+02 0.270E+00   -.183E-03 0.564E-04 0.136E-03
   -.543E+02 -.680E+02 -.710E+01   0.555E+02 0.999E+02 0.737E+01   -.121E+01 -.320E+02 -.268E+00   0.182E-03 -.556E-04 -.141E-03
   -.543E+02 -.712E+02 0.148E+02   0.559E+02 0.103E+03 -.166E+02   -.156E+01 -.322E+02 0.181E+01   0.407E-04 0.174E-04 -.217E-03
   -.458E+02 -.662E+02 0.785E+01   0.464E+02 0.980E+02 -.890E+01   -.539E+00 -.318E+02 0.107E+01   0.238E-03 0.655E-05 0.325E-03
   0.187E+02 0.215E+01 -.452E+02   -.304E+02 -.384E+01 0.768E+02   0.118E+02 0.171E+01 -.316E+02   0.101E-03 -.625E-04 -.424E-03
   0.178E+00 0.218E+00 -.488E+02   -.898E-01 -.286E+00 0.814E+02   -.759E-01 0.641E-01 -.326E+02   0.395E-04 -.340E-04 0.289E-03
   -.148E+01 -.607E+00 0.363E+02   0.202E+01 0.725E+00 -.688E+02   -.537E+00 -.114E+00 0.324E+02   -.905E-04 0.976E-04 0.147E-03
   0.148E+01 0.618E+00 -.363E+02   -.200E+01 -.735E+00 0.688E+02   0.530E+00 0.112E+00 -.324E+02   0.906E-04 -.948E-04 -.153E-03
   -.174E+00 -.219E+00 0.488E+02   0.841E-01 0.287E+00 -.815E+02   0.774E-01 -.638E-01 0.326E+02   -.408E-04 0.366E-04 -.299E-03
   -.188E+02 -.216E+01 0.452E+02   0.306E+02 0.386E+01 -.768E+02   -.118E+02 -.172E+01 0.316E+02   -.983E-04 0.633E-04 0.439E-03
   0.103E+03 0.507E+02 -.384E+01   -.101E+03 -.509E+02 0.432E+01   -.207E+01 0.203E+00 -.476E+00   0.742E-04 0.472E-04 -.804E-03
   0.110E+03 0.516E+02 -.253E+02   -.108E+03 -.526E+02 0.252E+02   -.188E+01 0.102E+01 0.118E+00   0.124E-03 -.221E-05 0.354E-03
   0.107E+03 0.480E+02 0.168E+02   -.105E+03 -.486E+02 -.167E+02   -.196E+01 0.668E+00 -.144E+00   0.185E-03 0.585E-04 0.230E-03
   -.107E+03 -.479E+02 -.168E+02   0.105E+03 0.486E+02 0.167E+02   0.196E+01 -.668E+00 0.145E+00   -.195E-03 -.609E-04 -.243E-03
   -.110E+03 -.516E+02 0.253E+02   0.108E+03 0.526E+02 -.252E+02   0.188E+01 -.102E+01 -.118E+00   -.126E-03 0.976E-05 -.375E-03
   -.103E+03 -.507E+02 0.384E+01   0.101E+03 0.509E+02 -.432E+01   0.207E+01 -.199E+00 0.475E+00   -.805E-04 -.362E-04 0.838E-03
   -.921E+02 0.717E+02 -.919E+01   0.916E+02 -.696E+02 0.906E+01   0.541E+00 -.215E+01 0.100E+00   -.727E-05 -.540E-04 -.679E-03
   -.987E+02 0.721E+02 -.244E+02   0.986E+02 -.699E+02 0.242E+02   0.238E-01 -.218E+01 0.139E+00   -.412E-04 -.982E-04 0.533E-03
   -.969E+02 0.653E+02 0.174E+02   0.965E+02 -.633E+02 -.173E+02   0.446E+00 -.201E+01 -.630E-01   0.267E-03 -.334E-03 0.499E-03
   0.969E+02 -.653E+02 -.174E+02   -.964E+02 0.633E+02 0.174E+02   -.446E+00 0.201E+01 0.644E-01   -.262E-03 0.330E-03 -.511E-03
   0.986E+02 -.721E+02 0.244E+02   -.986E+02 0.699E+02 -.243E+02   -.235E-01 0.218E+01 -.140E+00   0.398E-04 0.949E-04 -.557E-03
   0.922E+02 -.717E+02 0.918E+01   -.916E+02 0.696E+02 -.905E+01   -.544E+00 0.215E+01 -.101E+00   -.245E-05 0.448E-04 0.716E-03
   -.717E+01 -.108E+03 -.779E+01   0.579E+01 0.107E+03 0.813E+01   0.136E+01 0.149E+01 -.321E+00   -.307E-03 0.288E-03 -.490E-03
   -.969E+01 -.121E+03 -.259E+02   0.788E+01 0.120E+03 0.257E+02   0.181E+01 0.114E+01 0.235E+00   -.590E-04 0.262E-04 0.267E-03
   -.121E+02 -.116E+03 0.179E+02   0.105E+02 0.115E+03 -.178E+02   0.156E+01 0.136E+01 -.867E-01   0.128E-03 -.238E-03 -.427E-04
   0.121E+02 0.116E+03 -.179E+02   -.105E+02 -.115E+03 0.178E+02   -.156E+01 -.135E+01 0.861E-01   -.121E-03 0.244E-03 0.321E-04
   0.972E+01 0.121E+03 0.259E+02   -.791E+01 -.120E+03 -.257E+02   -.181E+01 -.114E+01 -.234E+00   0.645E-04 -.267E-04 -.286E-03
   0.716E+01 0.108E+03 0.777E+01   -.579E+01 -.107E+03 -.812E+01   -.136E+01 -.149E+01 0.322E+00   0.316E-03 -.289E-03 0.518E-03
   0.263E+01 -.771E+00 -.680E+02   -.260E+01 0.722E+00 0.681E+02   -.308E-01 0.427E-01 -.489E-01   0.610E-04 0.302E-04 0.367E-03
   0.174E+01 0.167E+01 -.311E+02   -.168E+01 -.167E+01 0.315E+02   -.606E-01 -.821E-02 -.461E+00   0.139E-03 0.498E-04 -.301E-03
   0.290E+01 -.205E+01 -.501E+02   -.292E+01 0.202E+01 0.503E+02   -.325E-01 -.453E-02 -.210E+00   0.413E-03 -.297E-03 -.109E-03
   -.174E+01 -.171E+01 0.310E+02   0.169E+01 0.170E+01 -.315E+02   0.607E-01 0.912E-02 0.462E+00   -.138E-03 -.499E-04 0.286E-03
   -.263E+01 0.815E+00 0.681E+02   0.260E+01 -.766E+00 -.681E+02   0.307E-01 -.435E-01 0.482E-01   -.559E-04 -.319E-04 -.392E-03
   -.290E+01 0.203E+01 0.501E+02   0.291E+01 -.201E+01 -.503E+02   0.328E-01 0.386E-02 0.212E+00   -.415E-03 0.295E-03 0.164E-03
   -.337E+01 -.405E+01 -.581E+02   0.327E+01 0.396E+01 0.584E+02   0.991E-01 0.976E-01 -.330E+00   0.601E-03 0.496E-03 -.776E-03
   0.236E+01 0.295E+01 -.493E+02   -.233E+01 -.292E+01 0.493E+02   -.225E-01 -.409E-01 0.256E-01   -.139E-03 -.320E-05 -.624E-04
   0.176E+01 -.112E+01 -.431E+02   -.167E+01 0.998E+00 0.432E+02   -.617E-01 0.148E+00 -.183E+00   -.170E-03 0.231E-04 0.667E-03
   -.179E+01 0.111E+01 0.431E+02   0.169E+01 -.993E+00 -.432E+02   0.627E-01 -.147E+00 0.181E+00   0.171E-03 -.243E-04 -.662E-03
   -.235E+01 -.295E+01 0.493E+02   0.233E+01 0.291E+01 -.493E+02   0.220E-01 0.411E-01 -.254E-01   0.140E-03 0.319E-05 0.409E-04
   0.343E+01 0.406E+01 0.581E+02   -.332E+01 -.397E+01 -.585E+02   -.999E-01 -.980E-01 0.331E+00   -.605E-03 -.499E-03 0.779E-03
   0.895E+01 0.403E+02 -.130E+01   -.987E+01 -.396E+02 0.148E+01   0.917E+00 -.645E+00 -.170E+00   -.200E-03 0.182E-05 -.576E-04
   0.841E+01 0.396E+02 -.837E+01   -.953E+01 -.388E+02 0.824E+01   0.111E+01 -.853E+00 0.125E+00   0.294E-04 -.131E-04 0.198E-03
   0.116E+02 0.410E+02 0.828E+01   -.125E+02 -.403E+02 -.812E+01   0.955E+00 -.589E+00 -.193E+00   -.130E-03 0.707E-06 0.316E-03
   -.115E+02 -.410E+02 -.829E+01   0.125E+02 0.404E+02 0.812E+01   -.957E+00 0.598E+00 0.196E+00   0.120E-03 0.432E-05 -.320E-03
   -.842E+01 -.396E+02 0.838E+01   0.954E+01 0.388E+02 -.825E+01   -.111E+01 0.857E+00 -.124E+00   -.248E-04 0.952E-05 -.208E-03
   -.897E+01 -.403E+02 0.127E+01   0.988E+01 0.396E+02 -.146E+01   -.914E+00 0.651E+00 0.173E+00   0.203E-03 -.402E-05 0.779E-04
   -.384E+02 -.122E+02 -.215E+01   0.384E+02 0.110E+02 0.196E+01   0.487E-01 0.123E+01 0.246E+00   0.845E-04 -.452E-04 -.192E-03
   -.401E+02 -.124E+02 -.587E+01   0.399E+02 0.110E+02 0.575E+01   0.216E+00 0.138E+01 0.135E+00   -.824E-06 0.176E-04 0.205E-03
   -.408E+02 -.128E+02 0.956E+01   0.407E+02 0.115E+02 -.944E+01   0.408E-01 0.121E+01 -.102E+00   0.918E-05 0.109E-03 -.112E-03
   0.408E+02 0.128E+02 -.958E+01   -.408E+02 -.115E+02 0.946E+01   -.457E-01 -.121E+01 0.103E+00   -.105E-04 -.112E-03 0.106E-03
   0.401E+02 0.124E+02 0.588E+01   -.399E+02 -.110E+02 -.575E+01   -.219E+00 -.139E+01 -.133E+00   0.474E-05 -.167E-04 -.213E-03
   0.384E+02 0.122E+02 0.216E+01   -.384E+02 -.110E+02 -.197E+01   -.567E-01 -.124E+01 -.252E+00   -.804E-04 0.441E-04 0.205E-03
   0.288E+02 -.312E+02 -.463E+01   -.276E+02 0.318E+02 0.441E+01   -.125E+01 -.578E+00 0.278E+00   -.105E-03 0.624E-05 -.280E-03
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   0.317E+02 -.282E+02 0.880E+01   -.306E+02 0.287E+02 -.878E+01   -.108E+01 -.600E+00 -.455E-01   -.149E-03 0.301E-04 0.303E-04
   -.317E+02 0.282E+02 -.879E+01   0.306E+02 -.287E+02 0.878E+01   0.108E+01 0.597E+00 0.437E-01   0.151E-03 -.263E-04 -.340E-04
   -.304E+02 0.286E+02 0.790E+01   0.290E+02 -.292E+02 -.767E+01   0.131E+01 0.518E+00 -.214E+00   0.222E-04 -.256E-04 -.194E-03
   -.289E+02 0.313E+02 0.463E+01   0.276E+02 -.319E+02 -.441E+01   0.126E+01 0.578E+00 -.280E+00   0.985E-04 -.933E-05 0.294E-03
   -.807E+00 0.962E-02 0.724E+02   0.950E+00 0.288E-01 -.803E+02   -.134E+00 -.312E-01 0.789E+01   0.198E-04 -.180E-04 -.686E-04
   -.196E+00 0.135E+00 -.707E+02   0.209E+00 -.150E+00 0.786E+02   -.111E-01 0.143E-01 -.790E+01   -.128E-04 0.928E-05 -.457E-04
   0.196E+02 0.249E+01 -.661E+02   -.225E+02 -.288E+01 0.733E+02   0.281E+01 0.390E+00 -.722E+01   0.831E-05 0.125E-06 0.145E-04
   -.196E+02 -.248E+01 0.661E+02   0.224E+02 0.286E+01 -.733E+02   -.280E+01 -.387E+00 0.722E+01   -.776E-05 -.124E-06 -.107E-04
   0.196E+00 -.134E+00 0.707E+02   -.208E+00 0.149E+00 -.786E+02   0.106E-01 -.143E-01 0.790E+01   0.126E-04 -.879E-05 0.434E-04
   0.817E+00 -.516E-02 -.724E+02   -.962E+00 -.338E-01 0.803E+02   0.135E+00 0.317E-01 -.789E+01   -.198E-04 0.184E-04 0.696E-04
 -----------------------------------------------------------------------------------------------
   0.359E-01 -.288E-02 -.441E-04   -.324E-12 0.171E-12 0.284E-13   -.356E-01 0.313E-02 0.822E-03   -.180E-04 -.103E-04 0.135E-04
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      2.86342      0.71511      0.46839        -0.014259     -0.005351      0.040405
      2.95725      0.75223      7.35028        -0.004566      0.001025      0.001414
      2.86332      0.69826     14.30507         0.002669     -0.021794      0.011268
      1.91392      7.57399      6.42955        -0.002654      0.022217     -0.009678
      1.82070      7.52036     13.38425         0.005086     -0.001733     -0.000882
      1.91419      7.55744     20.26607         0.013340      0.004748     -0.041631
      7.53690      2.11439      0.47435        -0.001676     -0.000477     -0.040983
      7.44267      2.16225      7.37031         0.002568      0.003259     -0.015138
      7.58981      2.09669     14.32275         0.002121      0.018317     -0.004509
     -2.81211      6.17582      6.41182        -0.002428     -0.019074      0.004810
     -2.66497      6.11025     13.36425        -0.002415     -0.003368      0.014886
     -2.75988      6.15810     20.26008         0.002462      0.003314      0.044733
      3.93408      5.39574      0.46188         0.020145      0.033075     -0.047953
      3.93207      5.34743      7.36333         0.004816     -0.005753      0.001020
      3.93464      5.46529     14.30515        -0.004761      0.003667      0.000191
      0.84304      2.80696      6.42935         0.004296     -0.003650      0.000791
      0.84566      2.92500     13.37130        -0.005780      0.005725     -0.000813
      0.84320      2.87671     20.27262        -0.022605     -0.033971      0.051114
      1.87480      7.56370      3.92278         0.002188     -0.014745      0.014498
      2.00079      7.63139     10.89217        -0.007000      0.002363     -0.007322
      1.91498      7.58050     17.75933        -0.046736     -0.002539      0.045922
      2.86188      0.69164      2.97505         0.047363      0.001792     -0.046307
      2.77676      0.64094      9.84232         0.007833     -0.003047      0.006525
      2.90295      0.70874     16.81200        -0.001901      0.014957     -0.017063
     -2.67142      6.09629      3.91727        -0.022182     -0.000318     -0.021762
     -2.77437      6.15745     10.86645         0.000034      0.006048     -0.002852
     -2.73695      6.14830     17.75974        -0.012446     -0.027607     -0.013672
      7.51411      2.12422      2.97478         0.013283      0.028020      0.013833
      7.55237      2.11494      9.86809         0.000068     -0.004829      0.001378
      7.44886      2.17615     16.81734         0.021879     -0.000437      0.021597
      0.80673      2.87889      3.93176         0.003228     -0.007195     -0.028250
      0.81965      2.75909     10.87396         0.000514     -0.007473     -0.004198
      0.82217      2.79100     17.76594         0.010888     -0.019238      0.045983
      3.95528      5.48141      2.96862        -0.012657      0.018856     -0.047166
      3.95811      5.51353      9.86066        -0.001910      0.007000      0.002802
      3.97063      5.39332     16.80280        -0.003200      0.007429      0.027070
     -0.85435      4.03203      1.72772         0.028746     -0.010360     -0.000342
     -0.83841      4.02035      8.61896        -0.010081     -0.012838     -0.000272
     -0.85421      4.04387     15.56354         0.021803      0.011611      0.001165
      5.63173      4.22854      5.17116        -0.020183     -0.010357     -0.000798
      5.61625      4.25212     12.11553         0.010541      0.013253      0.000130
      5.63174      4.24021     19.00678        -0.023461      0.015106      0.000376
      1.70504      5.50542      1.73759         0.046364     -0.017295     -0.003801
      1.70975      5.53245      8.64492         0.008545     -0.002114      0.000119
      1.71239      5.52118     15.57858        -0.006148     -0.016447     -0.023859
      3.06519      2.75111      5.15575         0.003081      0.017925      0.024229
      3.06795      2.73997     12.08967        -0.009718      0.002359     -0.000008
      3.07237      2.76709     18.99705        -0.052402      0.018995      0.003807
     -0.87514      6.98587      1.70945        -0.019520      0.041461      0.009684
     -0.87641      6.98281      8.60670         0.002684      0.013245      0.006964
     -0.85027      6.99487     15.54412        -0.011400     -0.025623      0.016567
      5.62778      1.27765      5.19043         0.011825      0.021045     -0.016227
      5.65408      1.28959     12.12783        -0.002284     -0.013762     -0.007020
      5.65250      1.28659     19.02501         0.020586     -0.046027     -0.010043
      5.02202      1.01869      1.72230        -0.015098     -0.002822     -0.011198
      5.02334      1.01515      8.73378         0.006495      0.005188      0.009506
      5.03566      1.03378     15.53641        -0.033398     -0.004588     -0.032728
     -0.25813      7.23857      5.19785         0.031519      0.005053      0.032921
     -0.24556      7.25728     12.00103        -0.007919     -0.006733     -0.009830
     -0.24482      7.25383     19.01265         0.014801      0.001128      0.011323
      6.14824      3.81185      1.70909        -0.051353     -0.007855      0.011551
      6.15197      3.85395      8.69215        -0.002576     -0.001406     -0.006190
      6.14593      3.82795     15.46882         0.002847      0.006604      0.033476
     -1.36836      4.44458      5.26567        -0.001328     -0.008728     -0.033067
     -1.37415      4.41851     12.04256         0.004352      0.000745      0.006070
     -1.37089      4.46081     19.02545         0.053482      0.007915     -0.011185
      3.17467      3.40549      1.77935        -0.022929     -0.023833     -0.016172
      3.14594      3.40406      8.73063        -0.012584     -0.001033     -0.000949
      3.15833      3.40065     15.52970        -0.028640      0.016348     -0.000459
      1.61912      4.87162      5.20470         0.028887     -0.014320      0.000544
      1.63190      4.86842     12.00410         0.011636      0.001642      0.000892
      1.60266      4.86694     18.95527         0.021620      0.024518      0.016081
      0.04285     -0.00310      1.61919         0.015669      0.019038     -0.018567
      9.54361      0.00401      8.26698         0.012468     -0.003910      0.012361
     -4.76766      8.26501     15.79481        -0.003416      0.004514     -0.072052
      9.54511      0.00737      4.94000         0.003411     -0.004649      0.071139
     -4.76588      8.26844     12.46743        -0.012642      0.004251     -0.014800
     -0.04198      0.00321     19.11524        -0.012793     -0.018800      0.012254
      1.20597      2.13430      1.76904        -0.010802     -0.001077      0.009125
      1.18190      2.04483      8.64552         0.001513     -0.000844      0.000436
      1.19650      2.07004     15.53941         0.001721      0.001860     -0.000289
      3.58093      6.20230      5.19522        -0.001349     -0.001940      0.000069
      3.59583      6.22765     12.08904        -0.001454      0.000650     -0.000161
      3.57141      6.13785     18.96537         0.011126      0.000436     -0.008707
      7.17584      0.00104      1.74458         0.010522     -0.021502     -0.035598
      7.18606      0.00760      8.65307        -0.000067     -0.004280     -0.010200
      2.38935      8.26760     15.54632        -0.013122      0.005450      0.007406
      2.38818      0.00492      5.18827         0.013007     -0.005648     -0.007627
     -2.40830      8.26485     12.08148         0.000136      0.004415      0.010182
      2.37735     -0.00102     18.99007        -0.010285      0.022268      0.035657
     -3.55525      6.16094      1.75546        -0.016864     -0.043755      0.027119
      5.95157      6.23261      8.64299        -0.000851      0.000345      0.007705
     -3.56919      6.18892     15.53724        -0.014837      0.014587     -0.010095
      8.34668      2.08348      5.19728         0.014762     -0.014552      0.010009
     -1.17381      2.03988     12.09159         0.000526     -0.000562     -0.007711
     -1.21963      2.11179     18.97909         0.015859      0.043355     -0.026854
      0.02855      5.52209      6.92742        -0.004430     -0.005810     -0.008730
      0.02184      5.51703     13.81182        -0.008821     -0.001824     -0.004439
      0.03249      5.52139      0.00871        -0.050658     -0.030402     -0.003482
      4.75577      2.75532      6.92276         0.008601      0.002014      0.004876
      4.74917      2.75046     13.80708         0.004280      0.005657      0.008651
      4.74490      2.75095     20.72589         0.050827      0.030763      0.003151
      4.79733      2.73170      3.47392        -0.008698      0.006583     -0.012187
      4.80120      2.76607     10.40369         0.001419     -0.001497      0.000827
      4.79419      2.74668     17.27683         0.027957      0.027612     -0.020426
     -0.01687      5.52562      3.45767        -0.028137     -0.027373      0.020860
     -0.02339      5.50640     10.33092        -0.001595      0.001424     -0.000738
     -0.01973      5.54096     17.26067         0.008576     -0.006402      0.011513
      3.66243      0.24579      1.71971        -0.000681      0.017399      0.016524
      3.66836      0.24438      8.63455        -0.002539     -0.009374     -0.004761
      3.68241      0.25133     15.54961        -0.002422      0.061457     -0.025873
      1.09505      8.02108      5.18492         0.003159     -0.057870      0.026869
      1.10941      8.02799     12.10004         0.002020      0.013244      0.005343
      1.11483      8.02654     19.01483         0.001007     -0.011034     -0.014931
      7.50662      3.04081      1.71705         0.025516      0.036520      0.055029
      7.49606      3.05977      8.63536         0.011614      0.011740      0.008744
      7.50376      3.05770     15.53889        -0.037992     -0.013418      0.011254
     -2.72619      5.21471      5.19573         0.035523      0.015894     -0.012186
     -2.71819      5.21272     12.09919        -0.014263     -0.012983     -0.006917
     -2.72926      5.23177     19.01750        -0.034155     -0.044306     -0.058820
      3.16008      4.96815      1.73607         0.002235      0.025465      0.053126
      3.15341      4.96444      8.65064         0.002033      0.005416     -0.011264
      3.15654      4.96358     15.55224         0.027488     -0.055840     -0.030926
      1.62095      3.30873      5.18219        -0.024022      0.052500      0.030648
      1.62427      3.30805     12.08402         0.002404     -0.006007      0.011560
      1.61712      3.30429     18.99853         0.009701     -0.026254     -0.055298
      0.00890      0.01142      3.96180         0.009367      0.007196     -0.068696
     -4.76413      8.26651     13.44523         0.001161     -0.000841      0.015081
      9.16170     -0.04647     20.02736        -0.028174      0.007896     -0.026721
      0.39003      0.04631      0.70639         0.025632     -0.007996      0.033310
      9.54192      0.00595      7.28913        -0.001280      0.000809     -0.012516
     -4.78378      8.26090     16.77300        -0.009288     -0.007220      0.069434
 -----------------------------------------------------------------------------------
    total drift:                                0.000303      0.000240      0.000791


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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -934.59990318 eV

  energy  without entropy=     -934.59990318  energy(sigma->0) =     -934.59990318
 
 d Force = 0.4307205E-03[-0.454E-04, 0.907E-03]  d Energy = 0.4436269E-03-0.129E-04
 d Force =-0.1165767E+00[-0.119E+00,-0.114E+00]  d Ewald  =-0.1165772E+00 0.525E-06


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


    POTLOK:  cpu time    0.04: real time    0.04


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


 stress matrix after NEB project (eV)
    -46.56483      0.50286      1.59142
      0.50286    -44.16425     -0.18505
      1.59142     -0.18505    -45.55747
  FORCES: max atom, RMS     0.081175    0.035771
  FORCE total and by dimension    0.410978    0.072052
  Stress total and by dimension   78.739364   46.564834


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


    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   :      61331.45 KBytes
  max/ min on nodes  :       5749.41       4785.87

    ORTHCH:  cpu time    0.25: real time    0.25
     LOOP+:  cpu time   13.94: real time   14.01


----------------------------------------- Iteration   24(   1)  ---------------------------------------


    POTLOK:  cpu time    0.03: real time    0.03
    SETDIJ:  cpu time    0.01: real time    0.01
     EDDAV:  cpu time    1.74: real time    1.74
       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    1.82: real time    1.83

 eigenvalue-minimisations  :  4176
 total energy-change (2. order) : 0.2575968E-02  (-0.2405506E+00)
 number of electron     863.9999939 magnetization 
 augmentation part      122.8590466 magnetization 

 Broyden mixing:
  rms(total) = 0.36506E-01    rms(broyden)= 0.36355E-01
  rms(prec ) = 0.37051E-01
  weight for this iteration     100.00

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      3158.96111844
  Ewald energy   TEWEN  =    -49542.71789774
  -Hartree energ DENC   =    -17289.41264534
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      3631.58978347
  PAW double counting   =    101740.05109868  -101736.28499468
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -8039.47007397
  atomic energy  EATOM  =     67142.68628395
  ---------------------------------------------------
  free energy    TOTEN  =      -934.59732718 eV

  energy without entropy =     -934.59732718  energy(sigma->0) =     -934.59732718


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




----------------------------------------- Iteration   24(   2)  ---------------------------------------


    POTLOK:  cpu time    0.03: real time    0.03
    SETDIJ:  cpu time    0.01: real time    0.01
    EDDIAG:  cpu time    0.34: real time    0.34
  RMM-DIIS:  cpu time    0.72: real time    0.73
    ORTHCH:  cpu time    0.12: real time    0.12
       DOS:  cpu time    0.00: real time    0.00
    CHARGE:  cpu time    0.04: real time    0.04
    MIXING:  cpu time    0.00: real time    0.00
    --------------------------------------------
      LOOP:  cpu time    1.27: real time    1.28

 eigenvalue-minimisations  :  4176
 total energy-change (2. order) :-0.5461189E-02  (-0.6210082E-02)
 number of electron     863.9999939 magnetization 
 augmentation part      122.8591402 magnetization 

 Broyden mixing:
  rms(total) = 0.13393E-01    rms(broyden)= 0.13342E-01
  rms(prec ) = 0.14111E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.0056
  1.0056

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      3158.96111844
  Ewald energy   TEWEN  =    -49542.71789774
  -Hartree energ DENC   =    -17289.28631650
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      3631.58035502
  PAW double counting   =    101745.26018654  -101741.49675497
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -8039.58976310
  atomic energy  EATOM  =     67142.68628395
  ---------------------------------------------------
  free energy    TOTEN  =      -934.60278837 eV

  energy without entropy =     -934.60278837  energy(sigma->0) =     -934.60278837


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




----------------------------------------- Iteration   24(   3)  ---------------------------------------


    POTLOK:  cpu time    0.03: real time    0.03
    SETDIJ:  cpu time    0.01: real time    0.01
    EDDIAG:  cpu time    0.38: real time    0.38
  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    1.45: real time    1.45

 eigenvalue-minimisations  :  4983
 total energy-change (2. order) : 0.4768837E-03  (-0.1990926E-03)
 number of electron     863.9999939 magnetization 
 augmentation part      122.8588982 magnetization 

 Broyden mixing:
  rms(total) = 0.80938E-02    rms(broyden)= 0.80863E-02
  rms(prec ) = 0.85642E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.6365
  1.0376  2.2354

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      3158.96111844
  Ewald energy   TEWEN  =    -49542.71789774
  -Hartree energ DENC   =    -17289.33196086
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      3631.58286818
  PAW double counting   =    101745.18484212  -101741.42199602
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -8039.54556954
  atomic energy  EATOM  =     67142.68628395
  ---------------------------------------------------
  free energy    TOTEN  =      -934.60231148 eV

  energy without entropy =     -934.60231148  energy(sigma->0) =     -934.60231148


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




----------------------------------------- Iteration   24(   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    0.76: real time    0.76
    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    1.30: real time    1.31

 eigenvalue-minimisations  :  4369
 total energy-change (2. order) : 0.1208490E-03  (-0.1034863E-03)
 number of electron     863.9999939 magnetization 
 augmentation part      122.8585223 magnetization 

 Broyden mixing:
  rms(total) = 0.22604E-02    rms(broyden)= 0.22566E-02
  rms(prec ) = 0.23982E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.3696
  2.2123  0.9483  0.9483

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      3158.96111844
  Ewald energy   TEWEN  =    -49542.71789774
  -Hartree energ DENC   =    -17289.36890035
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      3631.58479973
  PAW double counting   =    101745.04391716  -101741.28070480
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -8039.51080702
  atomic energy  EATOM  =     67142.68628395
  ---------------------------------------------------
  free energy    TOTEN  =      -934.60219064 eV

  energy without entropy =     -934.60219064  energy(sigma->0) =     -934.60219064


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




----------------------------------------- Iteration   24(   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    1.22: real time    1.22
    ORTHCH:  cpu time    0.12: real time    0.12
       DOS:  cpu time    0.00: real time    0.00
    CHARGE:  cpu time    0.04: real time    0.04
    MIXING:  cpu time    0.00: real time    0.00
    --------------------------------------------
      LOOP:  cpu time    1.76: real time    1.77

 eigenvalue-minimisations  :  6875
 total energy-change (2. order) : 0.1401466E-04  (-0.9120434E-05)
 number of electron     863.9999939 magnetization 
 augmentation part      122.8585964 magnetization 

 Broyden mixing:
  rms(total) = 0.12608E-02    rms(broyden)= 0.12603E-02
  rms(prec ) = 0.13303E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.4244
  2.2642  0.8765  1.2784  1.2784

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      3158.96111844
  Ewald energy   TEWEN  =    -49542.71789774
  -Hartree energ DENC   =    -17289.34739221
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      3631.58329014
  PAW double counting   =    101745.08492446  -101741.32088163
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -8039.53162202
  atomic energy  EATOM  =     67142.68628395
  ---------------------------------------------------
  free energy    TOTEN  =      -934.60217662 eV

  energy without entropy =     -934.60217662  energy(sigma->0) =     -934.60217662


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




----------------------------------------- Iteration   24(   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    1.17: real time    1.17
    ORTHCH:  cpu time    0.12: real time    0.12
       DOS:  cpu time    0.00: real time    0.00
    CHARGE:  cpu time    0.04: real time    0.04
    MIXING:  cpu time    0.00: real time    0.00
    --------------------------------------------
      LOOP:  cpu time    1.71: real time    1.72

 eigenvalue-minimisations  :  6489
 total energy-change (2. order) :-0.1206921E-05  (-0.4003630E-05)
 number of electron     863.9999939 magnetization 
 augmentation part      122.8586600 magnetization 

 Broyden mixing:
  rms(total) = 0.53143E-03    rms(broyden)= 0.53091E-03
  rms(prec ) = 0.57113E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.4212
  2.3847  1.0998  1.0998  1.2609  1.2609

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      3158.96111844
  Ewald energy   TEWEN  =    -49542.71789774
  -Hartree energ DENC   =    -17289.33593996
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      3631.58249759
  PAW double counting   =    101745.15272033  -101741.38772782
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -8039.54323260
  atomic energy  EATOM  =     67142.68628395
  ---------------------------------------------------
  free energy    TOTEN  =      -934.60217783 eV

  energy without entropy =     -934.60217783  energy(sigma->0) =     -934.60217783


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




----------------------------------------- Iteration   24(   7)  ---------------------------------------


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

 eigenvalue-minimisations  :  5259
 total energy-change (2. order) :-0.7996277E-06  (-0.1480817E-05)
 number of electron     863.9999939 magnetization 
 augmentation part      122.8586365 magnetization 

 Broyden mixing:
  rms(total) = 0.25486E-03    rms(broyden)= 0.25474E-03
  rms(prec ) = 0.27503E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.4331
  2.5846  1.9399  1.0347  1.0347  1.0024  1.0024

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      3158.96111844
  Ewald energy   TEWEN  =    -49542.71789774
  -Hartree energ DENC   =    -17289.34114321
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      3631.58286842
  PAW double counting   =    101745.20340121  -101741.43831402
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -8039.53849567
  atomic energy  EATOM  =     67142.68628395
  ---------------------------------------------------
  free energy    TOTEN  =      -934.60217863 eV

  energy without entropy =     -934.60217863  energy(sigma->0) =     -934.60217863


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




----------------------------------------- Iteration   24(   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    0.56: real time    0.56
    ORTHCH:  cpu time    0.12: real time    0.12
       DOS:  cpu time    0.00: real time    0.00
    --------------------------------------------
      LOOP:  cpu time    1.06: real time    1.06

 eigenvalue-minimisations  :  2779
 total energy-change (2. order) :-0.1504086E-06  (-0.2379644E-06)
 number of electron     863.9999939 magnetization 
 augmentation part      122.8586365 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      3158.96111844
  Ewald energy   TEWEN  =    -49542.71789774
  -Hartree energ DENC   =    -17289.34122431
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      3631.58287540
  PAW double counting   =    101745.23411564  -101741.46878431
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -8039.53866585
  atomic energy  EATOM  =     67142.68628395
  ---------------------------------------------------
  free energy    TOTEN  =      -934.60217878 eV

  energy without entropy =     -934.60217878  energy(sigma->0) =     -934.60217878


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




 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 -71.5103       2 -71.4698       3 -71.5038       4 -71.5036       5 -71.4696
       6 -71.5105       7 -71.4915       8 -71.4649       9 -71.4897      10 -71.4894
      11 -71.4648      12 -71.4909      13 -71.4834      14 -71.4605      15 -71.4940
      16 -71.4937      17 -71.4603      18 -71.4834      19 -71.4768      20 -71.4839
      21 -71.4773      22 -71.4776      23 -71.4839      24 -71.4772      25 -71.4799
      26 -71.4928      27 -71.5369      28 -71.5370      29 -71.4928      30 -71.4803
      31 -71.5074      32 -71.4958      33 -71.5229      34 -71.5230      35 -71.4960
      36 -71.5078      37 -71.7290      38 -71.7350      39 -71.6950      40 -71.6956
      41 -71.7354      42 -71.7301      43 -71.7503      44 -71.7403      45 -71.7051
      46 -71.7056      47 -71.7405      48 -71.7510      49 -71.7112      50 -71.7350
      51 -71.7096      52 -71.7104      53 -71.7352      54 -71.7117      55 -71.6918
      56 -71.6975      57 -71.6945      58 -71.6945      59 -71.6973      60 -71.6913
      61 -71.7295      62 -71.6974      63 -71.6904      64 -71.6898      65 -71.6975
      66 -71.7293      67 -71.7362      68 -71.6938      69 -71.6996      70 -71.6993
      71 -71.6936      72 -71.7363      73 -71.3420      74 -71.0901      75 -71.1477
      76 -71.1478      77 -71.0904      78 -71.3424      79 -44.6712      80 -44.5894
      81 -44.6279      82 -44.6279      83 -44.5893      84 -44.6719      85 -44.6728
      86 -44.6065      87 -44.6013      88 -44.6015      89 -44.6065      90 -44.6730
      91 -44.6218      92 -44.5916      93 -44.6240      94 -44.6241      95 -44.5916
      96 -44.6217      97 -44.7956      98 -44.9507      99 -44.8749     100 -44.9513
     101 -44.7961     102 -44.8757     103 -44.8332     104 -44.8680     105 -44.8993
     106 -44.8984     107 -44.8679     108 -44.8331     109 -86.5482     110 -86.5439
     111 -86.5411     112 -86.5412     113 -86.5439     114 -86.5482     115 -86.5681
     116 -86.5435     117 -86.5346     118 -86.5345     119 -86.5436     120 -86.5682
     121 -86.5687     122 -86.5453     123 -86.5464     124 -86.5463     125 -86.5452
     126 -86.5688     127 -35.7903     128 -35.7654     129 -36.2809     130 -36.2815
     131 -35.7653     132 -35.7900
 
 
 
 E-fermi :   2.0575     XC(G=0): -10.0062     alpha+bet :-11.5698


 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -36.0582      2.00000
      2     -36.0576      2.00000
      3     -36.0143      2.00000
      4     -36.0135      2.00000
      5     -35.9904      2.00000
      6     -35.9897      2.00000
      7     -35.9892      2.00000
      8     -35.9889      2.00000
      9     -35.9511      2.00000
     10     -35.9509      2.00000
     11     -35.9184      2.00000
     12     -35.9179      2.00000
     13     -35.7994      2.00000
     14     -35.7986      2.00000
     15     -35.7946      2.00000
     16     -35.7942      2.00000
     17     -35.7514      2.00000
     18     -35.7513      2.00000
     19     -35.7495      2.00000
     20     -35.7494      2.00000
     21     -35.7474      2.00000
     22     -35.7474      2.00000
     23     -35.7296      2.00000
     24     -35.7291      2.00000
     25     -35.7259      2.00000
     26     -35.7257      2.00000
     27     -35.7155      2.00000
     28     -35.7149      2.00000
     29     -35.7131      2.00000
     30     -35.7120      2.00000
     31     -18.3169      2.00000
     32     -18.2972      2.00000
     33     -18.2949      2.00000
     34     -18.2796      2.00000
     35     -18.2668      2.00000
     36     -18.2564      2.00000
     37     -18.2563      2.00000
     38     -18.2484      2.00000
     39     -18.2465      2.00000
     40     -18.2252      2.00000
     41     -18.2189      2.00000
     42     -18.1695      2.00000
     43     -18.1661      2.00000
     44     -18.1594      2.00000
     45     -18.1500      2.00000
     46     -18.1492      2.00000
     47     -18.0723      2.00000
     48     -18.0631      2.00000
     49     -17.5641      2.00000
     50     -17.4511      2.00000
     51     -17.4438      2.00000
     52     -17.3000      2.00000
     53     -17.2898      2.00000
     54     -17.2756      2.00000
     55     -17.2447      2.00000
     56     -17.2400      2.00000
     57     -17.2355      2.00000
     58     -17.2343      2.00000
     59     -17.2283      2.00000
     60     -17.2266      2.00000
     61     -17.2128      2.00000
     62     -17.1835      2.00000
     63     -17.1823      2.00000
     64     -17.1793      2.00000
     65     -17.1760      2.00000
     66     -17.1715      2.00000
     67     -17.1608      2.00000
     68     -17.1476      2.00000
     69     -17.1292      2.00000
     70     -17.1112      2.00000
     71     -17.1070      2.00000
     72     -17.0995      2.00000
     73     -17.0876      2.00000
     74     -17.0859      2.00000
     75     -17.0804      2.00000
     76     -17.0780      2.00000
     77     -17.0777      2.00000
     78     -17.0721      2.00000
     79     -17.0698      2.00000
     80     -17.0540      2.00000
     81     -17.0513      2.00000
     82     -17.0427      2.00000
     83     -17.0425      2.00000
     84     -17.0374      2.00000
     85     -17.0365      2.00000
     86     -17.0310      2.00000
     87     -17.0250      2.00000
     88     -17.0056      2.00000
     89     -16.9916      2.00000
     90     -16.9630      2.00000
     91     -16.9597      2.00000
     92     -16.9476      2.00000
     93     -16.9335      2.00000
     94     -16.9263      2.00000
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    312      -0.4242      2.00000
    313      -0.4159      2.00000
    314      -0.3971      2.00000
    315      -0.3967      2.00000
    316      -0.3469      2.00000
    317      -0.3422      2.00000
    318      -0.3347      2.00000
    319      -0.3175      2.00000
    320      -0.3161      2.00000
    321      -0.3110      2.00000
    322      -0.2932      2.00000
    323      -0.2817      2.00000
    324      -0.2560      2.00000
    325      -0.2504      2.00000
    326      -0.2431      2.00000
    327      -0.2086      2.00000
    328      -0.1987      2.00000
    329      -0.1975      2.00000
    330      -0.1549      2.00000
    331      -0.1027      2.00000
    332      -0.0915      2.00000
    333      -0.0528      2.00000
    334      -0.0435      2.00000
    335      -0.0418      2.00000
    336      -0.0301      2.00000
    337       0.0250      2.00000
    338       0.0491      2.00000
    339       0.0604      2.00000
    340       0.0960      2.00000
    341       0.1131      2.00000
    342       0.1157      2.00000
    343       0.1499      2.00000
    344       0.1531      2.00000
    345       0.1667      2.00000
    346       0.1708      2.00000
    347       0.1727      2.00000
    348       0.1880      2.00000
    349       0.2115      2.00000
    350       0.2154      2.00000
    351       0.2295      2.00000
    352       0.2306      2.00000
    353       0.2780      2.00000
    354       0.3087      2.00000
    355       0.3130      2.00000
    356       0.3384      2.00000
    357       0.3386      2.00000
    358       0.4229      2.00000
    359       0.4365      2.00000
    360       0.4522      2.00000
    361       0.4757      2.00000
    362       0.4975      2.00000
    363       0.5051      2.00000
    364       0.5085      2.00000
    365       0.5200      2.00000
    366       0.5635      2.00000
    367       0.8260      2.00000
    368       0.8614      2.00000
    369       0.9162      2.00000
    370       0.9241      2.00000
    371       0.9334      2.00000
    372       0.9549      2.00000
    373       0.9903      2.00000
    374       1.0218      2.00000
    375       1.0654      2.00000
    376       1.0688      2.00000
    377       1.0903      2.00000
    378       1.0972      2.00000
    379       1.1392      2.00000
    380       1.1464      2.00000
    381       1.1510      2.00000
    382       1.1615      2.00000
    383       1.1761      2.00000
    384       1.1986      2.00000
    385       1.2070      2.00000
    386       1.2186      2.00000
    387       1.2254      2.00000
    388       1.2264      2.00000
    389       1.2375      2.00000
    390       1.2461      2.00000
    391       1.2637      2.00000
    392       1.2642      2.00000
    393       1.2871      2.00000
    394       1.2967      2.00000
    395       1.3152      2.00000
    396       1.3158      2.00000
    397       1.3406      2.00000
    398       1.3420      2.00000
    399       1.3453      2.00000
    400       1.3664      2.00000
    401       1.3697      2.00000
    402       1.3891      2.00000
    403       1.4039      2.00000
    404       1.4172      2.00000
    405       1.4393      2.00000
    406       1.4407      2.00000
    407       1.4679      2.00000
    408       1.4720      2.00000
    409       1.4843      2.00000
    410       1.4876      2.00000
    411       1.5070      2.00000
    412       1.5205      2.00000
    413       1.5501      2.00000
    414       1.5505      2.00000
    415       1.5540      2.00000
    416       1.5675      2.00000
    417       1.5709      2.00000
    418       1.5890      2.00000
    419       1.5933      2.00000
    420       1.6037      2.00000
    421       1.6127      2.00000
    422       1.6286      2.00000
    423       1.6372      2.00000
    424       1.6649      2.00000
    425       1.6708      2.00000
    426       1.7397      2.00000
    427       1.7788      2.00000
    428       1.7811      2.00000
    429       1.7965      2.00000
    430       1.8036      2.00000
    431       1.8038      2.00000
    432       1.8157      2.00000
    433       7.5977      0.00000
    434       8.1110      0.00000
    435       8.1219      0.00000
    436       8.1732      0.00000
    437       8.1926      0.00000
    438       8.4098      0.00000
    439       8.4477      0.00000
    440       8.4591      0.00000
    441       8.4720      0.00000
    442       8.4835      0.00000
    443       8.5146      0.00000
    444       8.5519      0.00000
    445       8.5528      0.00000
    446       8.6044      0.00000
    447       8.6319      0.00000
    448       8.6569      0.00000
    449       8.6746      0.00000
    450       8.7539      0.00000
    451       8.7704      0.00000
    452       8.7812      0.00000
    453       8.8302      0.00000
    454       8.8395      0.00000
    455       8.8789      0.00000
    456       8.8821      0.00000
    457       8.8952      0.00000
    458       8.8998      0.00000
    459       8.9177      0.00000
    460       8.9205      0.00000
    461       8.9358      0.00000
    462       8.9679      0.00000
    463       8.9812      0.00000
    464       8.9943      0.00000
    465       9.0222      0.00000
    466       9.0766      0.00000
    467       9.0854      0.00000
    468       9.0954      0.00000
    469       9.1299      0.00000
    470       9.1437      0.00000
    471       9.1471      0.00000
    472       9.1661      0.00000
    473       9.1663      0.00000
    474       9.1812      0.00000
    475       9.2203      0.00000
    476       9.2264      0.00000
    477       9.2370      0.00000
    478       9.2436      0.00000
    479       9.2542      0.00000
    480       9.2768      0.00000
    481       9.3035      0.00000
    482       9.3183      0.00000
    483       9.3206      0.00000
    484       9.3450      0.00000
    485       9.3619      0.00000
    486       9.3624      0.00000
    487       9.3702      0.00000
    488       9.3877      0.00000
    489       9.3894      0.00000
    490       9.3997      0.00000
    491       9.4089      0.00000
    492       9.4102      0.00000
    493       9.4244      0.00000
    494       9.4381      0.00000
    495       9.4482      0.00000
    496       9.4533      0.00000
    497       9.4640      0.00000
    498       9.4730      0.00000
    499       9.4774      0.00000
    500       9.4884      0.00000
    501       9.4889      0.00000
    502       9.5034      0.00000
    503       9.5149      0.00000
    504       9.5466      0.00000
    505       9.5653      0.00000
    506       9.5755      0.00000
    507       9.5919      0.00000
    508       9.6094      0.00000
    509       9.6440      0.00000
    510       9.6527      0.00000
    511       9.6771      0.00000
    512       9.6907      0.00000
    513       9.7020      0.00000
    514       9.7150      0.00000
    515       9.7489      0.00000
    516       9.7540      0.00000
    517       9.7570      0.00000
    518       9.7867      0.00000
    519       9.8087      0.00000
    520       9.8412      0.00000
    521       9.8427      0.00000
    522       9.8685      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
 12.377 -15.075   0.025  -0.066  -0.041  -0.032   0.083   0.052
-15.075  18.382  -0.032   0.084   0.052   0.041  -0.106  -0.066
  0.025  -0.032  -8.570   0.029   0.020  10.313  -0.038  -0.026
 -0.066   0.084   0.029  -8.646  -0.051  -0.038  10.414   0.068
 -0.041   0.052   0.020  -0.051  -8.595  -0.026   0.068  10.347
 -0.032   0.041  10.313  -0.038  -0.026 -12.261   0.052   0.035
  0.083  -0.106  -0.038  10.414   0.068   0.052 -12.397  -0.092
  0.052  -0.066  -0.026   0.068  10.347   0.035  -0.092 -12.306
 total augmentation occupancy for first ion, spin component:           1
  2.913   0.519  -0.094   0.249   0.158  -0.041   0.109   0.069
  0.519   0.137  -0.089   0.234   0.146  -0.022   0.061   0.038
 -0.094  -0.089   2.210  -0.042  -0.041   0.265  -0.040  -0.030
  0.249   0.234  -0.042   2.375   0.107  -0.040   0.378   0.077
  0.158   0.146  -0.041   0.107   2.252  -0.030   0.077   0.300
 -0.041  -0.022   0.265  -0.040  -0.030   0.036  -0.012  -0.009
  0.109   0.061  -0.040   0.378   0.077  -0.012   0.070   0.023
  0.069   0.038  -0.030   0.077   0.300  -0.009   0.023   0.047


------------------------ 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    0.44: real time    0.44
    STRESS:  cpu time    1.33: real time    1.33
    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  3158.96112  3158.96112  3158.96112
  Ewald  -16848.48468-16849.87203-15844.82929    14.43989     0.92644   -89.14001
  Hartree  5613.85104  5612.63423  6062.85349     7.64307    -3.14469   -26.18965
  E(xc)   -4053.18305 -4053.26597 -4048.49809     0.04412    -0.01623    -0.28116
  Local   -2028.77051 -2029.49158 -3398.65739   -21.08146     0.69255    98.25145
  n-local -2180.30788 -2180.94042 -2195.68234    -0.10702     0.51735    -0.50103
  augment  1164.04885  1164.31745  1164.02448    -0.01551     0.09976     1.09010
  Kinetic 15127.46015 15133.49109 15055.98904    -0.26090     0.68541    18.38604
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total     -46.42496   -44.16611   -45.83897     0.66219    -0.23941     1.61574
  in kB     -45.39772   -43.18885   -44.82469     0.64754    -0.23411     1.57999
  external pressure =      -44.47 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
 -----------------------------------------------------------------------------------------------
   0.874E+02 -.198E+00 0.101E+03   -.104E+03 0.105E+02 -.128E+03   0.167E+02 -.103E+02 0.269E+02   -.234E-03 0.197E-03 0.170E-03
   0.833E+02 -.211E+01 0.915E+02   -.984E+02 0.134E+02 -.119E+03   0.152E+02 -.113E+02 0.277E+02   -.466E-04 -.434E-04 -.202E-03
   0.934E+02 0.634E+01 0.113E+03   -.111E+03 0.322E+01 -.140E+03   0.172E+02 -.956E+01 0.271E+02   -.182E-03 0.810E-04 -.157E-03
   -.934E+02 -.636E+01 -.113E+03   0.111E+03 -.321E+01 0.140E+03   -.172E+02 0.957E+01 -.271E+02   0.192E-03 -.761E-04 0.158E-03
   -.833E+02 0.210E+01 -.915E+02   0.984E+02 -.134E+02 0.119E+03   -.152E+02 0.113E+02 -.277E+02   0.462E-04 0.443E-04 0.211E-03
   -.874E+02 0.204E+00 -.101E+03   0.104E+03 -.105E+02 0.128E+03   -.167E+02 0.103E+02 -.269E+02   0.239E-03 -.199E-03 -.177E-03
   -.447E+02 0.750E+02 0.999E+02   0.449E+02 -.949E+02 -.127E+03   -.245E+00 0.200E+02 0.272E+02   -.556E-05 0.468E-03 0.303E-03
   -.403E+02 0.756E+02 0.924E+02   0.386E+02 -.949E+02 -.120E+03   0.169E+01 0.194E+02 0.275E+02   -.330E-04 0.631E-04 -.163E-03
   -.517E+02 0.787E+02 0.110E+03   0.533E+02 -.990E+02 -.136E+03   -.162E+01 0.204E+02 0.266E+02   0.460E-04 0.116E-03 0.166E-04
   0.517E+02 -.787E+02 -.110E+03   -.533E+02 0.990E+02 0.136E+03   0.161E+01 -.204E+02 -.266E+02   -.623E-04 -.114E-03 -.133E-04
   0.403E+02 -.756E+02 -.924E+02   -.386E+02 0.949E+02 0.120E+03   -.169E+01 -.194E+02 -.275E+02   0.236E-04 -.708E-04 0.172E-03
   0.447E+02 -.750E+02 -.999E+02   -.449E+02 0.949E+02 0.127E+03   0.247E+00 -.200E+02 -.272E+02   0.186E-06 -.473E-03 -.320E-03
   -.424E+02 -.781E+02 0.998E+02   0.594E+02 0.872E+02 -.127E+03   -.171E+02 -.911E+01 0.277E+02   0.507E-04 -.248E-03 0.250E-03
   -.426E+02 -.717E+02 0.931E+02   0.596E+02 0.797E+02 -.121E+03   -.171E+02 -.792E+01 0.278E+02   0.907E-04 0.999E-05 -.246E-03
   -.416E+02 -.829E+02 0.112E+03   0.583E+02 0.934E+02 -.139E+03   -.167E+02 -.105E+02 0.271E+02   -.131E-05 0.260E-06 -.727E-04
   0.416E+02 0.829E+02 -.112E+03   -.583E+02 -.933E+02 0.139E+03   0.167E+02 0.105E+02 -.271E+02   0.716E-05 -.807E-05 0.720E-04
   0.426E+02 0.717E+02 -.931E+02   -.596E+02 -.797E+02 0.121E+03   0.171E+02 0.792E+01 -.278E+02   -.815E-04 -.712E-05 0.254E-03
   0.424E+02 0.781E+02 -.998E+02   -.594E+02 -.872E+02 0.127E+03   0.171E+02 0.910E+01 -.277E+02   -.470E-04 0.249E-03 -.265E-03
   -.880E+02 -.427E+00 0.953E+02   0.105E+03 -.979E+01 -.123E+03   -.166E+02 0.102E+02 0.273E+02   0.148E-03 -.140E-03 0.103E-02
   -.105E+03 -.712E+01 0.106E+03   0.123E+03 -.141E+01 -.133E+03   -.187E+02 0.854E+01 0.264E+02   -.393E-04 -.702E-04 0.142E-03
   -.900E+02 -.432E+01 0.106E+03   0.107E+03 -.546E+01 -.133E+03   -.169E+02 0.977E+01 0.272E+02   0.271E-03 -.349E-04 -.144E-02
   0.900E+02 0.432E+01 -.106E+03   -.107E+03 0.545E+01 0.133E+03   0.170E+02 -.977E+01 -.272E+02   -.273E-03 0.296E-04 0.141E-02
   0.105E+03 0.711E+01 -.106E+03   -.124E+03 0.142E+01 0.133E+03   0.187E+02 -.853E+01 -.264E+02   0.384E-04 0.712E-04 -.101E-03
   0.880E+02 0.427E+00 -.953E+02   -.105E+03 0.979E+01 0.123E+03   0.166E+02 -.102E+02 -.273E+02   -.134E-03 0.146E-03 -.104E-02
   0.446E+02 -.736E+02 0.931E+02   -.430E+02 0.927E+02 -.120E+03   -.160E+01 -.191E+02 0.272E+02   -.105E-03 -.162E-03 0.119E-02
   0.588E+02 -.850E+02 0.106E+03   -.598E+02 0.105E+03 -.132E+03   0.984E+00 -.199E+02 0.268E+02   0.112E-04 -.497E-04 0.120E-03
   0.474E+02 -.750E+02 0.108E+03   -.475E+02 0.944E+02 -.135E+03   0.493E-01 -.194E+02 0.271E+02   -.205E-04 -.279E-03 -.108E-02
   -.475E+02 0.750E+02 -.108E+03   0.475E+02 -.944E+02 0.135E+03   -.506E-01 0.194E+02 -.271E+02   0.201E-04 0.270E-03 0.106E-02
   -.588E+02 0.850E+02 -.106E+03   0.598E+02 -.105E+03 0.132E+03   -.988E+00 0.199E+02 -.268E+02   -.187E-04 0.445E-04 -.801E-04
   -.446E+02 0.736E+02 -.930E+02   0.430E+02 -.927E+02 0.120E+03   0.160E+01 0.191E+02 -.272E+02   0.830E-04 0.168E-03 -.120E-02
   0.456E+02 0.756E+02 0.900E+02   -.634E+02 -.844E+02 -.117E+03   0.178E+02 0.884E+01 0.266E+02   -.709E-06 0.112E-03 0.110E-02
   0.457E+02 0.954E+02 0.105E+03   -.628E+02 -.107E+03 -.131E+03   0.170E+02 0.113E+02 0.264E+02   0.454E-04 0.571E-04 0.168E-03
   0.434E+02 0.825E+02 0.107E+03   -.604E+02 -.932E+02 -.134E+03   0.170E+02 0.106E+02 0.269E+02   -.975E-04 -.295E-04 -.126E-02
   -.434E+02 -.825E+02 -.107E+03   0.604E+02 0.932E+02 0.134E+03   -.170E+02 -.106E+02 -.269E+02   0.104E-03 0.369E-04 0.124E-02
   -.457E+02 -.954E+02 -.105E+03   0.628E+02 0.107E+03 0.131E+03   -.170E+02 -.113E+02 -.264E+02   -.383E-04 -.562E-04 -.128E-03
   -.456E+02 -.756E+02 -.900E+02   0.634E+02 0.844E+02 0.117E+03   -.178E+02 -.884E+01 -.266E+02   0.575E-05 -.125E-03 -.112E-02
   -.600E+02 -.295E+02 -.187E+01   0.853E+02 0.496E+02 0.196E+01   -.253E+02 -.201E+02 -.879E-01   -.836E-04 0.152E-04 0.863E-03
   -.645E+02 -.218E+02 -.455E+01   0.904E+02 0.407E+02 0.393E+01   -.259E+02 -.188E+02 0.618E+00   0.788E-05 0.418E-04 -.270E-03
   -.643E+02 -.267E+02 0.646E+01   0.899E+02 0.464E+02 -.602E+01   -.256E+02 -.197E+02 -.442E+00   -.127E-03 -.188E-03 -.674E-03
   0.642E+02 0.267E+02 -.648E+01   -.898E+02 -.464E+02 0.605E+01   0.256E+02 0.197E+02 0.439E+00   0.116E-03 0.190E-03 0.661E-03
   0.645E+02 0.218E+02 0.456E+01   -.904E+02 -.407E+02 -.395E+01   0.259E+02 0.188E+02 -.616E+00   -.140E-04 -.416E-04 0.302E-03
   0.600E+02 0.296E+02 0.186E+01   -.853E+02 -.497E+02 -.195E+01   0.253E+02 0.201E+02 0.865E-01   0.705E-04 -.262E-04 -.882E-03
   0.537E+02 -.443E+02 -.501E+01   -.835E+02 0.565E+02 0.526E+01   0.298E+02 -.122E+02 -.250E+00   0.820E-04 -.148E-03 0.906E-03
   0.505E+02 -.461E+02 -.973E+01   -.797E+02 0.590E+02 0.973E+01   0.292E+02 -.128E+02 -.271E-02   0.577E-04 -.203E-04 -.244E-03
   0.552E+02 -.398E+02 0.706E+01   -.850E+02 0.525E+02 -.648E+01   0.298E+02 -.127E+02 -.602E+00   0.640E-04 -.182E-03 -.721E-03
   -.553E+02 0.397E+02 -.707E+01   0.850E+02 -.524E+02 0.650E+01   -.298E+02 0.127E+02 0.605E+00   -.492E-04 0.183E-03 0.709E-03
   -.506E+02 0.461E+02 0.976E+01   0.798E+02 -.590E+02 -.976E+01   -.292E+02 0.129E+02 0.505E-02   -.456E-04 0.245E-04 0.274E-03
   -.538E+02 0.443E+02 0.500E+01   0.835E+02 -.565E+02 -.525E+01   -.298E+02 0.122E+02 0.249E+00   -.552E-04 0.152E-03 -.927E-03
   0.706E+01 0.671E+02 -.403E+00   -.326E+01 -.991E+02 0.121E+00   -.381E+01 0.320E+02 0.300E+00   -.122E-03 -.463E-03 0.106E-02
   0.125E+02 0.666E+02 -.574E+01   -.896E+01 -.983E+02 0.509E+01   -.349E+01 0.317E+02 0.657E+00   0.135E-04 -.441E-04 -.288E-03
   0.111E+02 0.676E+02 0.111E+02   -.714E+01 -.996E+02 -.117E+02   -.395E+01 0.320E+02 0.535E+00   -.103E-03 -.158E-03 -.618E-03
   -.111E+02 -.676E+02 -.111E+02   0.715E+01 0.996E+02 0.117E+02   0.395E+01 -.320E+02 -.533E+00   0.101E-03 0.163E-03 0.607E-03
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 -----------------------------------------------------------------------------------------------
   0.468E-01 0.146E-02 -.951E-02   0.428E-12 -.779E-14 -.384E-12   -.475E-01 -.869E-03 0.101E-01   -.165E-04 0.211E-04 -.221E-05
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      2.86150      0.71484      0.47037        -0.027759     -0.001423      0.033808
      2.95738      0.75223      7.35053        -0.004344     -0.001680      0.000896
      2.86208      0.69687     14.30677        -0.023793      0.000538     -0.027695
      1.91518      7.57538      6.42784         0.023244      0.000816      0.028915
      1.82057      7.52034     13.38403         0.004326      0.002075     -0.002298
      1.91611      7.55770     20.26407         0.027545      0.001756     -0.033994
      7.53696      2.11586      0.47246        -0.006918      0.028133      0.009388
      7.44273      2.16220      7.37003         0.005739      0.011984     -0.000042
      7.58921      2.09754     14.32166        -0.005130      0.027120     -0.000211
     -2.81149      6.17497      6.41290         0.003936     -0.027428      0.001075
     -2.66503      6.11030     13.36453        -0.005920     -0.012624     -0.000583
     -2.75990      6.15666     20.26203         0.006499     -0.029461     -0.010626
      3.93508      5.39547      0.46103        -0.002940      0.029534     -0.007655
      3.93222      5.34720      7.36333         0.005522     -0.001494     -0.004324
      3.93527      5.46451     14.30473        -0.001531      0.004522     -0.011201
      0.84239      2.80774      6.42977         0.002296     -0.004314      0.011264
      0.84549      2.92523     13.37133        -0.005168      0.001835      0.002820
      0.84216      2.87698     20.27353         0.004156     -0.029583      0.006054
      1.87547      7.56343      3.92167        -0.001326     -0.017956      0.020993
      2.00066      7.63151     10.89216        -0.009846      0.004586     -0.006552
      1.90908      7.57643     17.75756        -0.008887     -0.007138     -0.000742
      2.86778      0.69572      2.97682         0.009059      0.007400      0.001691
      2.77690      0.64080      9.84230         0.009912     -0.004377      0.007457
      2.90228      0.70900     16.81312         0.000978      0.019341     -0.022788
     -2.67155      6.09612      3.91809        -0.017249      0.006902     -0.018330
     -2.77419      6.15760     10.86623        -0.001088      0.001196      0.002230
     -2.74239      6.15083     17.76063        -0.005744     -0.038080     -0.006116
      7.51956      2.12171      2.97391         0.005525      0.037289      0.006318
      7.55218      2.11481      9.86829         0.001016     -0.001262     -0.002099
      7.44901      2.17633     16.81655         0.015942     -0.006817      0.016801
      0.80686      2.87949      3.93195         0.015499      0.000669     -0.004723
      0.81955      2.75884     10.87403         0.005478     -0.006398      0.001533
      0.82212      2.79160     17.76678         0.000714     -0.041398      0.007611
      3.95530      5.48080      2.96774         0.000157      0.041548     -0.006258
      3.95819      5.51375      9.86056        -0.005503      0.006602     -0.001274
      3.97051      5.39275     16.80260        -0.014596     -0.001014      0.004487
     -0.85583      4.03414      1.72726         0.036785     -0.008744      0.008677
     -0.83871      4.02004      8.61904         0.007195      0.001826      0.001410
     -0.85440      4.04479     15.56467        -0.006836     -0.014996     -0.011901
      5.63192      4.22762      5.17004         0.006884      0.015378      0.011916
      5.61655      4.25244     12.11544        -0.008400     -0.002847     -0.001303
      5.63330      4.23820     19.00724        -0.040704      0.005615     -0.008999
      1.70502      5.50485      1.73689         0.030966     -0.005753      0.003866
      1.70974      5.53277      8.64477         0.003884      0.000871     -0.002880
      1.71192      5.52069     15.57734         0.026843     -0.029844     -0.028925
      3.06562      2.75162      5.15698        -0.025856      0.029621      0.029156
      3.06792      2.73965     12.08982        -0.001467     -0.001705      0.003012
      3.07228      2.76771     18.99775        -0.026992      0.004334     -0.003898
     -0.87764      6.98623      1.71051        -0.016049      0.021177      0.018588
     -0.87606      6.98294      8.60670         0.006078      0.000201      0.005293
     -0.85115      6.99427     15.54462        -0.018374      0.017114      0.022068
      5.62866      1.27822      5.18992         0.017964     -0.017869     -0.021823
      5.65372      1.28943     12.12782        -0.005879      0.001974     -0.005284
      5.65504      1.28616     19.02394         0.015552     -0.018171     -0.018479
      5.02233      1.01632      1.71860         0.032492      0.026172     -0.004543
      5.02368      1.01539      8.73385         0.000073     -0.001167      0.009230
      5.03427      1.03317     15.53603        -0.005571      0.022378     -0.031342
     -0.25676      7.23915      5.19826         0.005059     -0.019912      0.031525
     -0.24592      7.25702     12.00096         0.000127      0.000878     -0.009368
     -0.24511      7.25620     19.01634        -0.031336     -0.025991      0.004919
      6.14711      3.81002      1.71221        -0.017379     -0.027629      0.019074
      6.15195      3.85381      8.69201         0.000237      0.000052     -0.002794
      6.14519      3.82840     15.46969        -0.001230      0.005753      0.024489
     -1.36760      4.44414      5.26482         0.000116     -0.007194     -0.024360
     -1.37411      4.41863     12.04269        -0.000783      0.000241      0.003001
     -1.36969      4.46262     19.02233         0.014913      0.028478     -0.019306
      3.17550      3.40550      1.77840        -0.032521     -0.007662     -0.009734
      3.14583      3.40430      8.73076        -0.014414      0.001691     -0.000538
      3.15828      3.40075     15.52950        -0.028976     -0.021850     -0.006299
      1.61916      4.87155      5.20489         0.030077      0.020836      0.006654
      1.63200      4.86820     12.00397         0.013947     -0.002224      0.000577
      1.60181      4.86691     18.95621         0.032684      0.007719      0.009490
      0.04261     -0.00130      1.62022         0.016830      0.007581      0.000346
      9.54383      0.00401      8.26715         0.012106     -0.004598     -0.004997
     -4.76966      8.26585     15.79335        -0.002091      0.004008      0.036041
      9.54711      0.00653      4.94146         0.002249     -0.004382     -0.037181
     -4.76611      8.26845     12.46723        -0.012261      0.004768      0.006411
     -0.04168      0.00141     19.11410        -0.019095     -0.008114      0.005165
      1.20569      2.13467      1.76977        -0.000858      0.001449      0.004177
      1.18169      2.04497      8.64568         0.005342     -0.003765      0.001051
      1.19520      2.07068     15.53975         0.002715      0.000024      0.001173
      3.58224      6.20167      5.19488        -0.003108      0.000148     -0.001364
      3.59603      6.22751     12.08887        -0.005542      0.003778     -0.000933
      3.57171      6.13746     18.96464         0.000221     -0.000943     -0.004010
      7.17683      0.00020      1.74433         0.007074     -0.016508     -0.049606
      7.18622      0.00763      8.65253        -0.001121     -0.002797     -0.009405
      2.38848      8.26887     15.54488        -0.016983     -0.005273      0.018097
      2.38905      0.00366      5.18970         0.016917      0.004529     -0.017877
     -2.40847      8.26482     12.08203         0.001149      0.002646      0.009043
      2.37637     -0.00015     18.99031        -0.006957      0.015828      0.050187
     -3.55546      6.15870      1.75568        -0.015241     -0.032144      0.018997
      5.95154      6.23252      8.64330        -0.002328      0.001545      0.009986
     -3.56984      6.18958     15.53814        -0.011806      0.019850     -0.015423
      8.34733      2.08282      5.19638         0.012113     -0.019201      0.015496
     -1.17379      2.03997     12.09128         0.002571     -0.001557     -0.010168
     -1.21943      2.11404     18.97888         0.015892      0.032003     -0.018982
      0.02807      5.52170      6.92734        -0.002581     -0.004874     -0.006576
      0.02131      5.51622     13.81181        -0.010595      0.004191     -0.000159
      0.03067      5.52056      0.00890        -0.049085     -0.022521     -0.009830
      4.75629      2.75612      6.92275         0.010600     -0.003939      0.000885
      4.74965      2.75083     13.80717         0.002428      0.004637      0.006312
      4.74673      2.75178     20.72569         0.048881      0.022410      0.010133
      4.79469      2.73048      3.47396        -0.009783     -0.002377     -0.016038
      4.80147      2.76609     10.40378        -0.000780     -0.002857     -0.003947
      4.79495      2.74781     17.27681         0.025489      0.018752     -0.014636
     -0.01762      5.52449      3.45771        -0.025561     -0.018972      0.014379
     -0.02366      5.50638     10.33083         0.000626      0.002838      0.003656
     -0.01709      5.54218     17.26063         0.009727      0.002610      0.015682
      3.66253      0.24630      1.72059         0.000453     -0.003346     -0.030782
      3.66871      0.24416      8.63460        -0.004708      0.013739     -0.000332
      3.68136      0.25207     15.55027         0.000269     -0.025533      0.003458
      1.09607      8.02041      5.18427         0.001546      0.021671     -0.003042
      1.10906      8.02827     12.09999         0.004380     -0.015656      0.000853
      1.11475      8.02615     19.01400        -0.000362     -0.000552      0.029116
      7.50755      3.04057      1.71816        -0.011571      0.013508     -0.002160
      7.49627      3.05981      8.63554        -0.010818     -0.013076     -0.006392
      7.50276      3.05812     15.53822         0.011402      0.007536      0.031971
     -2.72526      5.21432      5.19639        -0.008039     -0.006390     -0.031761
     -2.71845      5.21266     12.09902         0.012201      0.014006      0.006775
     -2.73034      5.23187     19.01632         0.017866     -0.008422      0.004198
      3.15981      4.96876      1.73654         0.028679     -0.023294     -0.037946
      3.15323      4.96474      8.65044         0.011215     -0.004815     -0.000227
      3.15673      4.96260     15.55096         0.003646     -0.002398      0.010567
      1.62083      3.30967      5.18347        -0.006990      0.003792     -0.010601
      1.62451      3.30775     12.08421        -0.013318      0.005096      0.000677
      1.61756      3.30365     18.99803        -0.033922      0.024583      0.038108
      0.01176      0.01073      3.96090         0.006277      0.007653      0.036951
     -4.76446      8.26662     13.44549         0.001369     -0.001309     -0.005369
      9.15986     -0.04979     20.02520        -0.027705      0.013119     -0.018617
      0.39185      0.04959      0.70870         0.029778     -0.012517      0.013333
      9.54223      0.00584      7.28892        -0.001476      0.001320      0.004216
     -4.78664      8.26160     16.77390        -0.006236     -0.007635     -0.036082
 -----------------------------------------------------------------------------------
    total drift:                               -0.000681      0.000612      0.000561


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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -934.60217878 eV

  energy  without entropy=     -934.60217878  energy(sigma->0) =     -934.60217878
 
 d Force = 0.2222740E-02[ 0.723E-03, 0.372E-02]  d Energy = 0.2275597E-02-0.529E-04
 d Force =-0.1187934E+00[-0.129E+00,-0.109E+00]  d Ewald  =-0.1187994E+00 0.591E-05


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


    POTLOK:  cpu time    0.05: real time    0.04


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


 stress matrix after NEB project (eV)
    -46.42496      0.66219      1.61574
      0.66219    -44.16611     -0.23941
      1.61574     -0.23941    -45.83897
  FORCES: max atom, RMS     0.056632    0.027516
  FORCE total and by dimension    0.316137    0.050187
  Stress total and by dimension   78.824780   46.424962
 Conjugate gradient step on ions:
 trial-energy change:   -0.002276  1 .order   -0.002223   -0.003722   -0.000723
  (g-gl).g = 0.423E-02      g.g   = 0.326E-02  gl.gl    = 0.577E-02
 g(Force)  = 0.326E-02   g(Stress)= 0.000E+00 ortho     =-0.689E-04
 gamma     =   0.73418
 trial     =   1.15999
 opt step  =   1.40799  (harmonic =   1.43982) maximal distance =0.00716068
 next E    =  -934.602257   (d E  =  -0.00235)


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


    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   :      61334.56 KBytes
  max/ min on nodes  :       5749.66       4785.40

    ORTHCH:  cpu time    0.24: real time    0.25
     LOOP+:  cpu time   14.17: real time   14.24


----------------------------------------- Iteration   25(   1)  ---------------------------------------


    POTLOK:  cpu time    0.03: real time    0.03
    SETDIJ:  cpu time    0.01: real time    0.01
     EDDAV:  cpu time    1.88: real time    1.88
       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    1.96: real time    1.97

 eigenvalue-minimisations  :  4608
 total energy-change (2. order) : 0.1243440E-03  (-0.1100542E-01)
 number of electron     863.9999939 magnetization 
 augmentation part      122.8585009 magnetization 

 Broyden mixing:
  rms(total) = 0.77766E-02    rms(broyden)= 0.77441E-02
  rms(prec ) = 0.78944E-02
  weight for this iteration     100.00

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      3158.96111844
  Ewald energy   TEWEN  =    -49542.68991574
  -Hartree energ DENC   =    -17289.39860902
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      3631.58187622
  PAW double counting   =    101745.22743252  -101741.46192829
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -8039.50831237
  atomic energy  EATOM  =     67142.68628395
  ---------------------------------------------------
  free energy    TOTEN  =      -934.60205428 eV

  energy without entropy =     -934.60205428  energy(sigma->0) =     -934.60205428


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




----------------------------------------- Iteration   25(   2)  ---------------------------------------


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

 eigenvalue-minimisations  :  4176
 total energy-change (2. order) :-0.2536089E-03  (-0.2880531E-03)
 number of electron     863.9999939 magnetization 
 augmentation part      122.8584779 magnetization 

 Broyden mixing:
  rms(total) = 0.28722E-02    rms(broyden)= 0.28613E-02
  rms(prec ) = 0.30279E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.0047
  1.0047

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      3158.96111844
  Ewald energy   TEWEN  =    -49542.68991574
  -Hartree energ DENC   =    -17289.38033472
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      3631.58043791
  PAW double counting   =    101746.07235611  -101742.30694350
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -8039.52531034
  atomic energy  EATOM  =     67142.68628395
  ---------------------------------------------------
  free energy    TOTEN  =      -934.60230789 eV

  energy without entropy =     -934.60230789  energy(sigma->0) =     -934.60230789


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




----------------------------------------- Iteration   25(   3)  ---------------------------------------


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

 eigenvalue-minimisations  :  5009
 total energy-change (2. order) : 0.2401984E-04  (-0.9678961E-05)
 number of electron     863.9999939 magnetization 
 augmentation part      122.8584546 magnetization 

 Broyden mixing:
  rms(total) = 0.17369E-02    rms(broyden)= 0.17353E-02
  rms(prec ) = 0.18388E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.6369
  1.0371  2.2367

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      3158.96111844
  Ewald energy   TEWEN  =    -49542.68991574
  -Hartree energ DENC   =    -17289.38443768
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      3631.58057887
  PAW double counting   =    101746.12524439  -101742.35974315
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -8039.52141295
  atomic energy  EATOM  =     67142.68628395
  ---------------------------------------------------
  free energy    TOTEN  =      -934.60228387 eV

  energy without entropy =     -934.60228387  energy(sigma->0) =     -934.60228387


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




----------------------------------------- Iteration   25(   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    1.32: real time    1.32

 eigenvalue-minimisations  :  4299
 total energy-change (2. order) : 0.5432885E-05  (-0.4943228E-05)
 number of electron     863.9999939 magnetization 
 augmentation part      122.8584195 magnetization 

 Broyden mixing:
  rms(total) = 0.48341E-03    rms(broyden)= 0.48259E-03
  rms(prec ) = 0.51321E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.3746
  2.2077  0.9581  0.9581

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      3158.96111844
  Ewald energy   TEWEN  =    -49542.68991574
  -Hartree energ DENC   =    -17289.38767289
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      3631.58066539
  PAW double counting   =    101746.23461820  -101742.46892917
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -8039.51844663
  atomic energy  EATOM  =     67142.68628395
  ---------------------------------------------------
  free energy    TOTEN  =      -934.60227844 eV

  energy without entropy =     -934.60227844  energy(sigma->0) =     -934.60227844


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




----------------------------------------- Iteration   25(   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    0.58: real time    0.58
    ORTHCH:  cpu time    0.12: real time    0.12
       DOS:  cpu time    0.00: real time    0.00
    --------------------------------------------
      LOOP:  cpu time    1.07: real time    1.08

 eigenvalue-minimisations  :  2898
 total energy-change (2. order) : 0.7672352E-06  (-0.3023785E-06)
 number of electron     863.9999939 magnetization 
 augmentation part      122.8584195 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      3158.96111844
  Ewald energy   TEWEN  =    -49542.68991574
  -Hartree energ DENC   =    -17289.38500673
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      3631.58048082
  PAW double counting   =    101746.25447925  -101742.48870309
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -8039.52101457
  atomic energy  EATOM  =     67142.68628395
  ---------------------------------------------------
  free energy    TOTEN  =      -934.60227767 eV

  energy without entropy =     -934.60227767  energy(sigma->0) =     -934.60227767


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




 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 -71.5072       2 -71.4701       3 -71.5046       4 -71.5043       5 -71.4699
       6 -71.5074       7 -71.4895       8 -71.4646       9 -71.4918      10 -71.4914
      11 -71.4646      12 -71.4886      13 -71.4811      14 -71.4615      15 -71.4953
      16 -71.4948      17 -71.4612      18 -71.4808      19 -71.4766      20 -71.4840
      21 -71.4764      22 -71.4769      23 -71.4839      24 -71.4770      25 -71.4803
      26 -71.4936      27 -71.5376      28 -71.5378      29 -71.4936      30 -71.4808
      31 -71.5069      32 -71.4963      33 -71.5243      34 -71.5245      35 -71.4966
      36 -71.5075      37 -71.7299      38 -71.7366      39 -71.6945      40 -71.6952
      41 -71.7372      42 -71.7316      43 -71.7508      44 -71.7415      45 -71.7044
      46 -71.7051      47 -71.7419      48 -71.7520      49 -71.7087      50 -71.7361
      51 -71.7070      52 -71.7080      53 -71.7365      54 -71.7095      55 -71.6895
      56 -71.6977      57 -71.6956      58 -71.6954      59 -71.6974      60 -71.6887
      61 -71.7290      62 -71.6980      63 -71.6924      64 -71.6916      65 -71.6981
      66 -71.7286      67 -71.7339      68 -71.6940      69 -71.7013      70 -71.7008
      71 -71.6939      72 -71.7339      73 -71.3407      74 -71.0907      75 -71.1481
      76 -71.1483      77 -71.0909      78 -71.3410      79 -44.6700      80 -44.5900
      81 -44.6291      82 -44.6292      83 -44.5900      84 -44.6708      85 -44.6717
      86 -44.6072      87 -44.6016      88 -44.6017      89 -44.6071      90 -44.6718
      91 -44.6209      92 -44.5922      93 -44.6241      94 -44.6241      95 -44.5922
      96 -44.6207      97 -44.7972      98 -44.9501      99 -44.8734     100 -44.9508
     101 -44.7978     102 -44.8746     103 -44.8319     104 -44.8689     105 -44.9001
     106 -44.8989     107 -44.8686     108 -44.8316     109 -86.5448     110 -86.5443
     111 -86.5406     112 -86.5406     113 -86.5443     114 -86.5447     115 -86.5688
     116 -86.5441     117 -86.5360     118 -86.5358     119 -86.5443     120 -86.5689
     121 -86.5681     122 -86.5461     123 -86.5470     124 -86.5468     125 -86.5460
     126 -86.5682     127 -35.7848     128 -35.7648     129 -36.2792     130 -36.2805
     131 -35.7649     132 -35.7845
 
 
 
 E-fermi :   2.0572     XC(G=0): -10.0062     alpha+bet :-11.5698


 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -36.0578      2.00000
      2     -36.0571      2.00000
      3     -36.0150      2.00000
      4     -36.0138      2.00000
      5     -35.9903      2.00000
      6     -35.9900      2.00000
      7     -35.9892      2.00000
      8     -35.9881      2.00000
      9     -35.9498      2.00000
     10     -35.9494      2.00000
     11     -35.9201      2.00000
     12     -35.9195      2.00000
     13     -35.7983      2.00000
     14     -35.7974      2.00000
     15     -35.7934      2.00000
     16     -35.7930      2.00000
     17     -35.7524      2.00000
     18     -35.7524      2.00000
     19     -35.7487      2.00000
     20     -35.7486      2.00000
     21     -35.7476      2.00000
     22     -35.7475      2.00000
     23     -35.7303      2.00000
     24     -35.7298      2.00000
     25     -35.7261      2.00000
     26     -35.7260      2.00000
     27     -35.7161      2.00000
     28     -35.7155      2.00000
     29     -35.7137      2.00000
     30     -35.7126      2.00000
     31     -18.3167      2.00000
     32     -18.2973      2.00000
     33     -18.2950      2.00000
     34     -18.2791      2.00000
     35     -18.2668      2.00000
     36     -18.2568      2.00000
     37     -18.2565      2.00000
     38     -18.2483      2.00000
     39     -18.2467      2.00000
     40     -18.2255      2.00000
     41     -18.2185      2.00000
     42     -18.1697      2.00000
     43     -18.1659      2.00000
     44     -18.1598      2.00000
     45     -18.1502      2.00000
     46     -18.1490      2.00000
     47     -18.0725      2.00000
     48     -18.0630      2.00000
     49     -17.5641      2.00000
     50     -17.4512      2.00000
     51     -17.4437      2.00000
     52     -17.2995      2.00000
     53     -17.2892      2.00000
     54     -17.2760      2.00000
     55     -17.2445      2.00000
     56     -17.2401      2.00000
     57     -17.2356      2.00000
     58     -17.2342      2.00000
     59     -17.2283      2.00000
     60     -17.2264      2.00000
     61     -17.2123      2.00000
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    280      -0.9848      2.00000
    281      -0.9839      2.00000
    282      -0.9673      2.00000
    283      -0.9564      2.00000
    284      -0.8425      2.00000
    285      -0.8303      2.00000
    286      -0.8199      2.00000
    287      -0.8010      2.00000
    288      -0.7989      2.00000
    289      -0.7774      2.00000
    290      -0.7756      2.00000
    291      -0.7516      2.00000
    292      -0.6816      2.00000
    293      -0.6798      2.00000
    294      -0.6184      2.00000
    295      -0.6149      2.00000
    296      -0.5948      2.00000
    297      -0.5762      2.00000
    298      -0.5742      2.00000
    299      -0.5594      2.00000
    300      -0.5510      2.00000
    301      -0.5503      2.00000
    302      -0.5410      2.00000
    303      -0.5294      2.00000
    304      -0.4866      2.00000
    305      -0.4840      2.00000
    306      -0.4820      2.00000
    307      -0.4719      2.00000
    308      -0.4680      2.00000
    309      -0.4570      2.00000
    310      -0.4557      2.00000
    311      -0.4288      2.00000
    312      -0.4242      2.00000
    313      -0.4160      2.00000
    314      -0.3973      2.00000
    315      -0.3967      2.00000
    316      -0.3468      2.00000
    317      -0.3418      2.00000
    318      -0.3348      2.00000
    319      -0.3175      2.00000
    320      -0.3161      2.00000
    321      -0.3106      2.00000
    322      -0.2935      2.00000
    323      -0.2818      2.00000
    324      -0.2560      2.00000
    325      -0.2504      2.00000
    326      -0.2432      2.00000
    327      -0.2089      2.00000
    328      -0.1991      2.00000
    329      -0.1975      2.00000
    330      -0.1550      2.00000
    331      -0.1030      2.00000
    332      -0.0913      2.00000
    333      -0.0528      2.00000
    334      -0.0435      2.00000
    335      -0.0421      2.00000
    336      -0.0298      2.00000
    337       0.0252      2.00000
    338       0.0492      2.00000
    339       0.0605      2.00000
    340       0.0958      2.00000
    341       0.1131      2.00000
    342       0.1159      2.00000
    343       0.1506      2.00000
    344       0.1532      2.00000
    345       0.1665      2.00000
    346       0.1709      2.00000
    347       0.1725      2.00000
    348       0.1882      2.00000
    349       0.2119      2.00000
    350       0.2153      2.00000
    351       0.2292      2.00000
    352       0.2304      2.00000
    353       0.2782      2.00000
    354       0.3085      2.00000
    355       0.3127      2.00000
    356       0.3381      2.00000
    357       0.3387      2.00000
    358       0.4234      2.00000
    359       0.4360      2.00000
    360       0.4523      2.00000
    361       0.4757      2.00000
    362       0.4970      2.00000
    363       0.5052      2.00000
    364       0.5087      2.00000
    365       0.5198      2.00000
    366       0.5635      2.00000
    367       0.8266      2.00000
    368       0.8619      2.00000
    369       0.9159      2.00000
    370       0.9238      2.00000
    371       0.9331      2.00000
    372       0.9550      2.00000
    373       0.9912      2.00000
    374       1.0229      2.00000
    375       1.0654      2.00000
    376       1.0686      2.00000
    377       1.0901      2.00000
    378       1.0971      2.00000
    379       1.1392      2.00000
    380       1.1462      2.00000
    381       1.1514      2.00000
    382       1.1623      2.00000
    383       1.1757      2.00000
    384       1.1989      2.00000
    385       1.2072      2.00000
    386       1.2185      2.00000
    387       1.2254      2.00000
    388       1.2263      2.00000
    389       1.2370      2.00000
    390       1.2463      2.00000
    391       1.2633      2.00000
    392       1.2647      2.00000
    393       1.2872      2.00000
    394       1.2966      2.00000
    395       1.3149      2.00000
    396       1.3157      2.00000
    397       1.3408      2.00000
    398       1.3421      2.00000
    399       1.3458      2.00000
    400       1.3663      2.00000
    401       1.3697      2.00000
    402       1.3888      2.00000
    403       1.4040      2.00000
    404       1.4170      2.00000
    405       1.4394      2.00000
    406       1.4406      2.00000
    407       1.4684      2.00000
    408       1.4719      2.00000
    409       1.4843      2.00000
    410       1.4879      2.00000
    411       1.5069      2.00000
    412       1.5208      2.00000
    413       1.5500      2.00000
    414       1.5503      2.00000
    415       1.5542      2.00000
    416       1.5673      2.00000
    417       1.5708      2.00000
    418       1.5895      2.00000
    419       1.5935      2.00000
    420       1.6038      2.00000
    421       1.6125      2.00000
    422       1.6281      2.00000
    423       1.6368      2.00000
    424       1.6643      2.00000
    425       1.6714      2.00000
    426       1.7394      2.00000
    427       1.7789      2.00000
    428       1.7820      2.00000
    429       1.7962      2.00000
    430       1.8036      2.00000
    431       1.8039      2.00000
    432       1.8155      2.00000
    433       7.5980      0.00000
    434       8.1110      0.00000
    435       8.1220      0.00000
    436       8.1731      0.00000
    437       8.1917      0.00000
    438       8.4100      0.00000
    439       8.4476      0.00000
    440       8.4593      0.00000
    441       8.4720      0.00000
    442       8.4834      0.00000
    443       8.5149      0.00000
    444       8.5519      0.00000
    445       8.5525      0.00000
    446       8.6044      0.00000
    447       8.6321      0.00000
    448       8.6571      0.00000
    449       8.6749      0.00000
    450       8.7537      0.00000
    451       8.7702      0.00000
    452       8.7814      0.00000
    453       8.8303      0.00000
    454       8.8396      0.00000
    455       8.8789      0.00000
    456       8.8822      0.00000
    457       8.8953      0.00000
    458       8.9002      0.00000
    459       8.9176      0.00000
    460       8.9200      0.00000
    461       8.9356      0.00000
    462       8.9681      0.00000
    463       8.9811      0.00000
    464       8.9942      0.00000
    465       9.0219      0.00000
    466       9.0764      0.00000
    467       9.0853      0.00000
    468       9.0957      0.00000
    469       9.1298      0.00000
    470       9.1437      0.00000
    471       9.1471      0.00000
    472       9.1662      0.00000
    473       9.1663      0.00000
    474       9.1810      0.00000
    475       9.2202      0.00000
    476       9.2264      0.00000
    477       9.2369      0.00000
    478       9.2438      0.00000
    479       9.2543      0.00000
    480       9.2767      0.00000
    481       9.3033      0.00000
    482       9.3182      0.00000
    483       9.3205      0.00000
    484       9.3449      0.00000
    485       9.3619      0.00000
    486       9.3623      0.00000
    487       9.3698      0.00000
    488       9.3879      0.00000
    489       9.3896      0.00000
    490       9.3994      0.00000
    491       9.4087      0.00000
    492       9.4105      0.00000
    493       9.4248      0.00000
    494       9.4382      0.00000
    495       9.4479      0.00000
    496       9.4532      0.00000
    497       9.4642      0.00000
    498       9.4730      0.00000
    499       9.4775      0.00000
    500       9.4881      0.00000
    501       9.4890      0.00000
    502       9.5033      0.00000
    503       9.5149      0.00000
    504       9.5465      0.00000
    505       9.5653      0.00000
    506       9.5753      0.00000
    507       9.5918      0.00000
    508       9.6095      0.00000
    509       9.6439      0.00000
    510       9.6529      0.00000
    511       9.6771      0.00000
    512       9.6911      0.00000
    513       9.7018      0.00000
    514       9.7153      0.00000
    515       9.7486      0.00000
    516       9.7536      0.00000
    517       9.7567      0.00000
    518       9.7867      0.00000
    519       9.8081      0.00000
    520       9.8408      0.00000
    521       9.8421      0.00000
    522       9.8677      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
 12.376 -15.074   0.025  -0.066  -0.041  -0.032   0.083   0.052
-15.074  18.381  -0.032   0.084   0.052   0.040  -0.106  -0.066
  0.025  -0.032  -8.570   0.029   0.020  10.312  -0.038  -0.026
 -0.066   0.084   0.029  -8.645  -0.051  -0.038  10.413   0.069
 -0.041   0.052   0.020  -0.051  -8.595  -0.026   0.069  10.346
 -0.032   0.040  10.312  -0.038  -0.026 -12.260   0.052   0.035
  0.083  -0.106  -0.038  10.413   0.069   0.052 -12.396  -0.092
  0.052  -0.066  -0.026   0.069  10.346   0.035  -0.092 -12.305
 total augmentation occupancy for first ion, spin component:           1
  2.913   0.519  -0.094   0.249   0.158  -0.041   0.109   0.069
  0.519   0.137  -0.089   0.234   0.146  -0.022   0.061   0.038
 -0.094  -0.089   2.210  -0.042  -0.041   0.265  -0.040  -0.030
  0.249   0.234  -0.042   2.375   0.107  -0.040   0.378   0.077
  0.158   0.146  -0.041   0.107   2.252  -0.030   0.077   0.300
 -0.041  -0.022   0.265  -0.040  -0.030   0.036  -0.012  -0.009
  0.109   0.061  -0.040   0.378   0.077  -0.012   0.070   0.023
  0.069   0.038  -0.030   0.077   0.300  -0.009   0.023   0.047


------------------------ 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    0.44: real time    0.44
    STRESS:  cpu time    1.33: real time    1.33
    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  3158.96112  3158.96112  3158.96112
  Ewald  -16847.53708-16850.74287-15844.87814    15.25400     1.12268   -88.86311
  Hartree  5614.29938  5612.15148  6062.93065     8.07008    -2.98063   -26.08025
  E(xc)   -4053.17941 -4053.26466 -4048.49541     0.04558    -0.01599    -0.28169
  Local   -2030.11821 -2028.14429 -3398.75320   -22.30963     0.33118    97.86005
  n-local -2180.28486 -2180.94276 -2195.66589    -0.10559     0.51540    -0.48584
  augment  1164.04796  1164.31491  1164.02509    -0.01191     0.09799     1.08998
  Kinetic 15127.41808 15133.50172 15055.97876    -0.24432     0.67794    18.38201
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total     -46.39303   -44.16536   -45.89703     0.69821    -0.25143     1.62115
  in kB     -45.36649   -43.18811   -44.88147     0.68276    -0.24586     1.58528
  external pressure =      -44.48 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
 -----------------------------------------------------------------------------------------------
   0.874E+02 -.183E+00 0.102E+03   -.104E+03 0.105E+02 -.128E+03   0.167E+02 -.103E+02 0.269E+02   0.385E-03 -.258E-03 0.205E-02
   0.833E+02 -.215E+01 0.915E+02   -.984E+02 0.135E+02 -.119E+03   0.152E+02 -.113E+02 0.277E+02   -.790E-04 -.432E-03 0.135E-03
   0.934E+02 0.631E+01 0.113E+03   -.111E+03 0.325E+01 -.140E+03   0.172E+02 -.955E+01 0.271E+02   0.171E-04 -.739E-03 0.116E-02
   -.934E+02 -.632E+01 -.113E+03   0.111E+03 -.324E+01 0.140E+03   -.172E+02 0.956E+01 -.271E+02   0.208E-04 0.773E-03 -.116E-02
   -.833E+02 0.214E+01 -.915E+02   0.984E+02 -.135E+02 0.119E+03   -.152E+02 0.113E+02 -.277E+02   0.104E-03 0.433E-03 -.673E-04
   -.874E+02 0.191E+00 -.102E+03   0.104E+03 -.105E+02 0.128E+03   -.167E+02 0.103E+02 -.269E+02   -.382E-03 0.329E-03 -.210E-02
   -.446E+02 0.750E+02 0.998E+02   0.449E+02 -.949E+02 -.127E+03   -.241E+00 0.199E+02 0.272E+02   0.541E-03 0.422E-03 -.160E-02
   -.403E+02 0.755E+02 0.924E+02   0.386E+02 -.949E+02 -.120E+03   0.169E+01 0.194E+02 0.275E+02   0.133E-03 0.122E-04 -.169E-03
   -.517E+02 0.786E+02 0.110E+03   0.533E+02 -.990E+02 -.136E+03   -.163E+01 0.204E+02 0.266E+02   -.198E-03 -.294E-03 -.107E-02
   0.517E+02 -.786E+02 -.110E+03   -.533E+02 0.990E+02 0.136E+03   0.162E+01 -.204E+02 -.266E+02   0.160E-03 0.293E-03 0.106E-02
   0.403E+02 -.755E+02 -.924E+02   -.386E+02 0.949E+02 0.120E+03   -.169E+01 -.194E+02 -.275E+02   -.186E-03 -.752E-05 0.205E-03
   0.446E+02 -.750E+02 -.998E+02   -.448E+02 0.949E+02 0.127E+03   0.241E+00 -.199E+02 -.272E+02   -.624E-03 -.416E-03 0.162E-02
   -.423E+02 -.781E+02 0.998E+02   0.594E+02 0.872E+02 -.127E+03   -.171E+02 -.909E+01 0.277E+02   0.996E-03 -.460E-03 -.218E-03
   -.425E+02 -.717E+02 0.931E+02   0.596E+02 0.797E+02 -.121E+03   -.171E+02 -.792E+01 0.278E+02   0.119E-03 -.694E-04 -.684E-04
   -.416E+02 -.829E+02 0.112E+03   0.583E+02 0.934E+02 -.139E+03   -.167E+02 -.105E+02 0.271E+02   0.739E-03 -.706E-03 -.618E-03
   0.416E+02 0.829E+02 -.112E+03   -.583E+02 -.934E+02 0.139E+03   0.167E+02 0.105E+02 -.271E+02   -.727E-03 0.648E-03 0.652E-03
   0.425E+02 0.718E+02 -.931E+02   -.596E+02 -.797E+02 0.121E+03   0.171E+02 0.792E+01 -.278E+02   -.969E-04 0.380E-04 0.113E-03
   0.423E+02 0.781E+02 -.998E+02   -.594E+02 -.872E+02 0.127E+03   0.171E+02 0.909E+01 -.277E+02   -.967E-03 0.403E-03 0.243E-03
   -.880E+02 -.404E+00 0.953E+02   0.105E+03 -.981E+01 -.123E+03   -.166E+02 0.102E+02 0.273E+02   0.580E-03 -.395E-03 0.822E-03
   -.105E+03 -.711E+01 0.106E+03   0.123E+03 -.143E+01 -.133E+03   -.187E+02 0.854E+01 0.264E+02   -.974E-04 0.148E-03 0.176E-03
   -.900E+02 -.435E+01 0.106E+03   0.107E+03 -.546E+01 -.133E+03   -.169E+02 0.980E+01 0.273E+02   -.320E-02 -.132E-02 -.852E-03
   0.900E+02 0.435E+01 -.106E+03   -.107E+03 0.545E+01 0.133E+03   0.169E+02 -.979E+01 -.273E+02   0.320E-02 0.139E-02 0.866E-03
   0.105E+03 0.709E+01 -.106E+03   -.124E+03 0.143E+01 0.133E+03   0.187E+02 -.853E+01 -.264E+02   0.133E-03 -.140E-03 -.195E-03
   0.880E+02 0.404E+00 -.953E+02   -.105E+03 0.981E+01 0.123E+03   0.166E+02 -.102E+02 -.273E+02   -.540E-03 0.438E-03 -.824E-03
   0.446E+02 -.736E+02 0.931E+02   -.431E+02 0.927E+02 -.120E+03   -.160E+01 -.191E+02 0.272E+02   -.197E-03 -.520E-03 0.162E-02
   0.588E+02 -.850E+02 0.106E+03   -.598E+02 0.105E+03 -.132E+03   0.980E+00 -.199E+02 0.268E+02   0.476E-05 0.761E-04 -.306E-03
   0.473E+02 -.751E+02 0.108E+03   -.474E+02 0.944E+02 -.135E+03   0.714E-01 -.194E+02 0.271E+02   -.296E-02 0.153E-02 -.224E-02
   -.474E+02 0.750E+02 -.108E+03   0.475E+02 -.944E+02 0.135E+03   -.743E-01 0.194E+02 -.271E+02   0.288E-02 -.155E-02 0.222E-02
   -.588E+02 0.851E+02 -.106E+03   0.598E+02 -.105E+03 0.132E+03   -.985E+00 0.199E+02 -.268E+02   -.563E-04 -.566E-04 0.313E-03
   -.446E+02 0.737E+02 -.931E+02   0.430E+02 -.927E+02 0.120E+03   0.159E+01 0.191E+02 -.272E+02   0.134E-03 0.526E-03 -.160E-02
   0.455E+02 0.756E+02 0.900E+02   -.633E+02 -.844E+02 -.117E+03   0.178E+02 0.884E+01 0.266E+02   -.506E-03 0.793E-03 0.116E-02
   0.457E+02 0.954E+02 0.105E+03   -.627E+02 -.107E+03 -.131E+03   0.170E+02 0.113E+02 0.264E+02   -.658E-04 -.163E-04 0.121E-03
   0.434E+02 0.826E+02 0.107E+03   -.604E+02 -.932E+02 -.134E+03   0.170E+02 0.106E+02 0.269E+02   0.452E-04 0.308E-03 -.805E-03
   -.434E+02 -.826E+02 -.107E+03   0.604E+02 0.932E+02 0.134E+03   -.170E+02 -.106E+02 -.269E+02   -.739E-05 -.346E-03 0.734E-03
   -.457E+02 -.954E+02 -.105E+03   0.628E+02 0.107E+03 0.131E+03   -.170E+02 -.113E+02 -.264E+02   0.721E-04 -.275E-04 -.112E-03
   -.455E+02 -.756E+02 -.899E+02   0.633E+02 0.844E+02 0.117E+03   -.178E+02 -.884E+01 -.266E+02   0.553E-03 -.849E-03 -.118E-02
   -.599E+02 -.296E+02 -.185E+01   0.853E+02 0.496E+02 0.193E+01   -.253E+02 -.201E+02 -.745E-01   0.373E-03 0.140E-02 0.788E-03
   -.645E+02 -.218E+02 -.456E+01   0.904E+02 0.407E+02 0.394E+01   -.259E+02 -.188E+02 0.620E+00   -.109E-03 -.550E-04 -.288E-03
   -.642E+02 -.267E+02 0.641E+01   0.898E+02 0.464E+02 -.596E+01   -.256E+02 -.197E+02 -.460E+00   0.314E-03 0.225E-03 -.215E-03
   0.642E+02 0.267E+02 -.644E+01   -.898E+02 -.464E+02 0.599E+01   0.256E+02 0.197E+02 0.457E+00   -.357E-03 -.259E-03 0.200E-03
   0.646E+02 0.219E+02 0.457E+01   -.905E+02 -.407E+02 -.396E+01   0.259E+02 0.188E+02 -.617E+00   0.613E-04 0.264E-04 0.325E-03
   0.600E+02 0.296E+02 0.183E+01   -.853E+02 -.497E+02 -.192E+01   0.253E+02 0.201E+02 0.727E-01   -.355E-03 -.137E-02 -.813E-03
   0.538E+02 -.444E+02 -.497E+01   -.835E+02 0.565E+02 0.522E+01   0.298E+02 -.122E+02 -.239E+00   0.109E-03 -.517E-03 0.108E-02
   0.506E+02 -.461E+02 -.972E+01   -.798E+02 0.590E+02 0.972E+01   0.292E+02 -.128E+02 -.493E-02   -.405E-04 -.420E-04 -.245E-03
   0.552E+02 -.398E+02 0.710E+01   -.849E+02 0.525E+02 -.652E+01   0.298E+02 -.127E+02 -.603E+00   -.616E-03 -.551E-03 -.112E-02
   -.552E+02 0.398E+02 -.711E+01   0.849E+02 -.525E+02 0.654E+01   -.298E+02 0.127E+02 0.606E+00   0.665E-03 0.541E-03 0.109E-02
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 -----------------------------------------------------------------------------------------------
   0.491E-01 0.233E-02 -.114E-01   -.276E-12 -.141E-12 -.199E-12   -.501E-01 -.257E-02 0.116E-01   0.338E-04 0.674E-04 -.143E-03
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      2.86109      0.71478      0.47079        -0.030820     -0.000630      0.032312
      2.95740      0.75223      7.35058        -0.004311     -0.002214      0.000677
      2.86181      0.69657     14.30713        -0.029509      0.005235     -0.035987
      1.91545      7.57567      6.42748         0.028826     -0.003532      0.037128
      1.82054      7.52033     13.38399         0.004168      0.002848     -0.002463
      1.91652      7.55776     20.26365         0.030669      0.001133     -0.032248
      7.53698      2.11618      0.47205        -0.008038      0.034227      0.020026
      7.44274      2.16219      7.36997         0.006348      0.013776      0.003025
      7.58909      2.09773     14.32143        -0.006712      0.029010      0.000792
     -2.81136      6.17479      6.41313         0.005241     -0.029285      0.000222
     -2.66505      6.11031     13.36459        -0.006582     -0.014527     -0.003724
     -2.75991      6.15635     20.26244         0.007491     -0.036492     -0.022387
      3.93529      5.39541      0.46085        -0.007831      0.028767      0.000774
      3.93226      5.34714      7.36333         0.005747     -0.000647     -0.005526
      3.93541      5.46434     14.30464        -0.000948      0.004685     -0.013526
      0.84225      2.80790      6.42986         0.001960     -0.004549      0.013340
      0.84546      2.92528     13.37133        -0.005121      0.001093      0.003668
      0.84194      2.87704     20.27372         0.009699     -0.028569     -0.003421
      1.87561      7.56337      3.92143        -0.002033     -0.018569      0.022451
      2.00063      7.63154     10.89215        -0.010470      0.005029     -0.006339
      1.90783      7.57556     17.75718        -0.001140     -0.008209     -0.010790
      2.86904      0.69659      2.97720         0.001236      0.008650      0.011984
      2.77693      0.64078      9.84229         0.010372     -0.004626      0.007616
      2.90214      0.70905     16.81336         0.001654      0.020120     -0.024175
     -2.67158      6.09608      3.91826        -0.016204      0.008335     -0.017501
     -2.77416      6.15763     10.86618        -0.001311      0.000172      0.003452
     -2.74355      6.15137     17.76082        -0.004486     -0.040408     -0.004512
      7.52073      2.12117      2.97373         0.004024      0.039285      0.004740
      7.55213      2.11478      9.86833         0.001186     -0.000485     -0.002908
      7.44904      2.17636     16.81638         0.014733     -0.008065      0.015743
      0.80689      2.87961      3.93200         0.018059      0.002285      0.000300
      0.81953      2.75879     10.87405         0.006502     -0.006187      0.002767
      0.82211      2.79173     17.76696        -0.001567     -0.046021     -0.000605
      3.95530      5.48066      2.96755         0.002977      0.046331      0.002453
      3.95821      5.51380      9.86054        -0.006245      0.006551     -0.002149
      3.97048      5.39263     16.80255        -0.017004     -0.002705     -0.000322
     -0.85614      4.03459      1.72717         0.038419     -0.008445      0.010738
     -0.83877      4.01997      8.61906         0.010820      0.004878      0.001744
     -0.85444      4.04498     15.56491        -0.012809     -0.020512     -0.014688
      5.63197      4.22742      5.16980         0.012582      0.020742      0.014636
      5.61662      4.25251     12.11542        -0.012339     -0.006181     -0.001539
      5.63363      4.23777     19.00734        -0.044229      0.003584     -0.011087
      1.70502      5.50472      1.73674         0.027839     -0.003401      0.005509
      1.70973      5.53283      8.64474         0.002985      0.001502     -0.003486
      1.71182      5.52059     15.57707         0.033770     -0.032699     -0.029981
      3.06571      2.75172      5.15724        -0.031834      0.032072      0.030291
      3.06791      2.73958     12.08985         0.000184     -0.002561      0.003679
      3.07227      2.76785     18.99789        -0.021764      0.001295     -0.005530
     -0.87818      6.98631      1.71074        -0.015348      0.016720      0.020615
     -0.87599      6.98297      8.60671         0.006813     -0.002486      0.004914
     -0.85134      6.99414     15.54473        -0.019869      0.025865      0.023269
      5.62885      1.27835      5.18981         0.019216     -0.025824     -0.022997
      5.65364      1.28940     12.12781        -0.006667      0.005210     -0.004863
      5.65558      1.28606     19.02371         0.014593     -0.012244     -0.020332
      5.02239      1.01581      1.71781         0.042550      0.032229     -0.003300
      5.02375      1.01545      8.73386        -0.001295     -0.002460      0.009113
      5.03397      1.03304     15.53594         0.000439      0.027998     -0.031113
     -0.25647      7.23927      5.19834        -0.000689     -0.025202      0.031253
     -0.24600      7.25696     12.00094         0.001821      0.002458     -0.009200
     -0.24517      7.25671     19.01712        -0.041187     -0.031698      0.003752
      6.14687      3.80963      1.71287        -0.010147     -0.031882      0.020772
      6.15195      3.85378      8.69198         0.000794      0.000337     -0.002189
      6.14504      3.82849     15.46987        -0.001969      0.005596      0.022675
     -1.36744      4.44405      5.26464         0.000340     -0.006801     -0.022535
     -1.37410      4.41866     12.04271        -0.001839      0.000141      0.002426
     -1.36944      4.46301     19.02167         0.006736      0.032884     -0.021221
      3.17568      3.40551      1.77820        -0.034501     -0.004375     -0.008362
      3.14580      3.40435      8.73079        -0.014781      0.002221     -0.000498
      3.15828      3.40078     15.52946        -0.029134     -0.029761     -0.007551
      1.61917      4.87153      5.20493         0.030404      0.028121      0.007968
      1.63203      4.86815     12.00394         0.014418     -0.002983      0.000550
      1.60163      4.86691     18.95641         0.034983      0.004329      0.008090
      0.04255     -0.00092      1.62044         0.016948      0.005473      0.004564
      9.54388      0.00401      8.26719         0.012008     -0.004791     -0.008753
     -4.77008      8.26604     15.79304        -0.002019      0.003945      0.058468
      9.54754      0.00635      4.94177         0.002060     -0.004340     -0.059762
     -4.76616      8.26845     12.46719        -0.012191      0.004900      0.010980
     -0.04162      0.00103     19.11385        -0.020128     -0.006165      0.003496
      1.20563      2.13475      1.76993         0.001255      0.002075      0.003245
      1.18165      2.04500      8.64572         0.006163     -0.004347      0.001224
      1.19492      2.07081     15.53982         0.002858     -0.000336      0.001450
      3.58252      6.20154      5.19481        -0.003460      0.000602     -0.001642
      3.59608      6.22748     12.08884        -0.006410      0.004425     -0.001120
      3.57178      6.13737     18.96448        -0.002087     -0.001310     -0.003119
      7.17705      0.00002      1.74427         0.006425     -0.015522     -0.052607
      7.18626      0.00763      8.65241        -0.001334     -0.002486     -0.009287
      2.38829      8.26914     15.54457        -0.017913     -0.007431      0.020260
      2.38924      0.00339      5.19001         0.017870      0.006582     -0.019901
     -2.40851      8.26481     12.08215         0.001356      0.002282      0.008858
      2.37616      0.00003     18.99036        -0.006334      0.014541      0.053293
     -3.55550      6.15822      1.75572        -0.014921     -0.029784      0.017357
      5.95154      6.23250      8.64337        -0.002643      0.001781      0.010488
     -3.56998      6.18972     15.53834        -0.011231      0.021001     -0.016568
      8.34747      2.08268      5.19619         0.011643     -0.020204      0.016694
     -1.17379      2.03999     12.09121         0.003008     -0.001744     -0.010687
     -1.21939      2.11452     18.97883         0.015851      0.029727     -0.017420
      0.02797      5.52162      6.92733        -0.002228     -0.004696     -0.006091
      0.02119      5.51605     13.81181        -0.010939      0.005442      0.000806
      0.03028      5.52039      0.00894        -0.048856     -0.020879     -0.011168
      4.75640      2.75629      6.92275         0.011038     -0.005151      0.000031
      4.74975      2.75091     13.80718         0.002062      0.004440      0.005810
      4.74711      2.75196     20.72565         0.048520      0.020672      0.011605
      4.79413      2.73022      3.47397        -0.010208     -0.004295     -0.016742
      4.80152      2.76609     10.40380        -0.001242     -0.003127     -0.004963
      4.79511      2.74805     17.27680         0.025036      0.016898     -0.013475
     -0.01777      5.52425      3.45771        -0.025054     -0.017205      0.013089
     -0.02372      5.50637     10.33081         0.001098      0.003129      0.004591
     -0.01652      5.54245     17.26062         0.010151      0.004515      0.016485
      3.66255      0.24640      1.72078         0.000716     -0.007721     -0.040857
      3.66879      0.24411      8.63461        -0.005251      0.018682      0.000596
      3.68114      0.25223     15.55042         0.001037     -0.043931      0.009590
      1.09629      8.02027      5.18413         0.001203      0.038621     -0.009333
      1.10898      8.02833     12.09997         0.004995     -0.021815     -0.000076
      1.11473      8.02606     19.01383        -0.000596      0.001656      0.038497
      7.50775      3.04052      1.71840        -0.019406      0.008417     -0.014527
      7.49632      3.05982      8.63557        -0.015585     -0.018307     -0.009614
      7.50254      3.05821     15.53807         0.021862      0.011939      0.036550
     -2.72506      5.21424      5.19653        -0.017415     -0.010930     -0.036305
     -2.71850      5.21264     12.09899         0.017840      0.019719      0.009688
     -2.73057      5.23188     19.01607         0.028823     -0.000747      0.017710
      3.15975      4.96890      1.73664         0.034249     -0.033890     -0.057342
      3.15319      4.96480      8.65040         0.013042     -0.007119      0.002357
      3.15677      4.96238     15.55069        -0.001391      0.008937      0.019415
      1.62081      3.30987      5.18374        -0.003394     -0.006535     -0.019736
      1.62456      3.30768     12.08425        -0.016626      0.007487     -0.001643
      1.61766      3.30351     18.99793        -0.043146      0.035611      0.057995
      0.01237      0.01058      3.96070         0.005554      0.007768      0.059298
     -4.76453      8.26664     13.44555         0.001416     -0.001400     -0.009718
      9.15946     -0.05049     20.02474        -0.027604      0.014255     -0.016943
      0.39223      0.05029      0.70920         0.030678     -0.013490      0.009125
      9.54229      0.00582      7.28887        -0.001514      0.001422      0.007770
     -4.78725      8.26175     16.77409        -0.005507     -0.007730     -0.058395
 -----------------------------------------------------------------------------------
    total drift:                               -0.000971     -0.000178     -0.000006


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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -934.60227767 eV

  energy  without entropy=     -934.60227767  energy(sigma->0) =     -934.60227767
 
 d Force = 0.8829959E-04[ 0.219E-04, 0.155E-03]  d Energy = 0.9889445E-04-0.106E-04
 d Force =-0.2798423E-01[-0.284E-01,-0.275E-01]  d Ewald  =-0.2798201E-01-0.223E-05


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


    POTLOK:  cpu time    0.04: real time    0.04


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


 stress matrix after NEB project (eV)
    -46.39303      0.69821      1.62115
      0.69821    -44.16536     -0.25143
      1.62115     -0.25143    -45.89703
  FORCES: max atom, RMS     0.080580    0.032021
  FORCE total and by dimension    0.367897    0.059762
  Stress total and by dimension   78.840262   46.393026


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


    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   :      61334.67 KBytes
  max/ min on nodes  :       5749.70       4785.80

    ORTHCH:  cpu time    0.24: real time    0.25
     LOOP+:  cpu time    9.30: real time    9.35


----------------------------------------- Iteration   26(   1)  ---------------------------------------


    POTLOK:  cpu time    0.03: real time    0.03
    SETDIJ:  cpu time    0.01: real time    0.01
     EDDAV:  cpu time    1.74: real time    1.74
       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    1.82: real time    1.83

 eigenvalue-minimisations  :  4176
 total energy-change (2. order) : 0.1075906E-02  (-0.1775036E+00)
 number of electron     863.9999943 magnetization 
 augmentation part      122.8600728 magnetization 

 Broyden mixing:
  rms(total) = 0.26793E-01    rms(broyden)= 0.26651E-01
  rms(prec ) = 0.27348E-01
  weight for this iteration     100.00

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      3158.96111844
  Ewald energy   TEWEN  =    -49541.95542736
  -Hartree energ DENC   =    -17289.85713808
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      3631.59138353
  PAW double counting   =    101746.28786351  -101742.52195435
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -8039.79333218
  atomic energy  EATOM  =     67142.68628395
  ---------------------------------------------------
  free energy    TOTEN  =      -934.60120253 eV

  energy without entropy =     -934.60120253  energy(sigma->0) =     -934.60120253


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




----------------------------------------- Iteration   26(   2)  ---------------------------------------


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

 eigenvalue-minimisations  :  4176
 total energy-change (2. order) :-0.4198547E-02  (-0.4765225E-02)
 number of electron     863.9999943 magnetization 
 augmentation part      122.8599978 magnetization 

 Broyden mixing:
  rms(total) = 0.11094E-01    rms(broyden)= 0.11050E-01
  rms(prec ) = 0.11638E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.9789
  0.9789

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      3158.96111844
  Ewald energy   TEWEN  =    -49541.95542736
  -Hartree energ DENC   =    -17289.89785683
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      3631.59593571
  PAW double counting   =    101753.79948759  -101750.03762456
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -8039.75731802
  atomic energy  EATOM  =     67142.68628395
  ---------------------------------------------------
  free energy    TOTEN  =      -934.60540108 eV

  energy without entropy =     -934.60540108  energy(sigma->0) =     -934.60540108


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




----------------------------------------- Iteration   26(   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    0.05: real time    0.04
    MIXING:  cpu time    0.00: real time    0.00
    --------------------------------------------
      LOOP:  cpu time    1.44: real time    1.45

 eigenvalue-minimisations  :  5125
 total energy-change (2. order) : 0.3197994E-03  (-0.1503894E-03)
 number of electron     863.9999943 magnetization 
 augmentation part      122.8598604 magnetization 

 Broyden mixing:
  rms(total) = 0.69208E-02    rms(broyden)= 0.69146E-02
  rms(prec ) = 0.72999E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.6620
  1.0502  2.2738

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      3158.96111844
  Ewald energy   TEWEN  =    -49541.95542736
  -Hartree energ DENC   =    -17289.92751747
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      3631.59849314
  PAW double counting   =    101755.24135604  -101751.48204138
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -8039.72734664
  atomic energy  EATOM  =     67142.68628395
  ---------------------------------------------------
  free energy    TOTEN  =      -934.60508128 eV

  energy without entropy =     -934.60508128  energy(sigma->0) =     -934.60508128


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




----------------------------------------- Iteration   26(   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    0.76: real time    0.77
    ORTHCH:  cpu time    0.12: real time    0.12
       DOS:  cpu time    0.00: real time    0.00
    CHARGE:  cpu time    0.04: real time    0.04
    MIXING:  cpu time    0.00: real time    0.00
    --------------------------------------------
      LOOP:  cpu time    1.30: real time    1.31

 eigenvalue-minimisations  :  4404
 total energy-change (2. order) : 0.7571302E-04  (-0.7632807E-04)
 number of electron     863.9999943 magnetization 
 augmentation part      122.8598390 magnetization 

 Broyden mixing:
  rms(total) = 0.20909E-02    rms(broyden)= 0.20881E-02
  rms(prec ) = 0.22097E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.3467
  2.2685  0.8858  0.8858

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      3158.96111844
  Ewald energy   TEWEN  =    -49541.95542736
  -Hartree energ DENC   =    -17289.93014835
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      3631.59923621
  PAW double counting   =    101757.25464120  -101753.49781783
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -8039.72289182
  atomic energy  EATOM  =     67142.68628395
  ---------------------------------------------------
  free energy    TOTEN  =      -934.60500557 eV

  energy without entropy =     -934.60500557  energy(sigma->0) =     -934.60500557


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




----------------------------------------- Iteration   26(   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    1.23: real time    1.23
    ORTHCH:  cpu time    0.12: real time    0.12
       DOS:  cpu time    0.00: real time    0.00
    CHARGE:  cpu time    0.04: real time    0.04
    MIXING:  cpu time    0.00: real time    0.00
    --------------------------------------------
      LOOP:  cpu time    1.77: real time    1.78

 eigenvalue-minimisations  :  6833
 total energy-change (2. order) : 0.1220655E-04  (-0.6636519E-05)
 number of electron     863.9999943 magnetization 
 augmentation part      122.8598052 magnetization 

 Broyden mixing:
  rms(total) = 0.12400E-02    rms(broyden)= 0.12397E-02
  rms(prec ) = 0.13048E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.4480
  2.2660  0.8626  1.3318  1.3318

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      3158.96111844
  Ewald energy   TEWEN  =    -49541.95542736
  -Hartree energ DENC   =    -17289.92633653
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      3631.59908950
  PAW double counting   =    101757.40624347  -101753.64923219
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -8039.72673264
  atomic energy  EATOM  =     67142.68628395
  ---------------------------------------------------
  free energy    TOTEN  =      -934.60499336 eV

  energy without entropy =     -934.60499336  energy(sigma->0) =     -934.60499336


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




----------------------------------------- Iteration   26(   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    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  :  6020
 total energy-change (2. order) :-0.8655188E-06  (-0.4876083E-05)
 number of electron     863.9999943 magnetization 
 augmentation part      122.8597470 magnetization 

 Broyden mixing:
  rms(total) = 0.61373E-03    rms(broyden)= 0.61297E-03
  rms(prec ) = 0.65712E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.3927
  2.4121  1.0499  1.0499  1.2258  1.2258

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      3158.96111844
  Ewald energy   TEWEN  =    -49541.95542736
  -Hartree energ DENC   =    -17289.92036512
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      3631.59884200
  PAW double counting   =    101757.67263420  -101753.91495614
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -8039.73312419
  atomic energy  EATOM  =     67142.68628395
  ---------------------------------------------------
  free energy    TOTEN  =      -934.60499423 eV

  energy without entropy =     -934.60499423  energy(sigma->0) =     -934.60499423


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




----------------------------------------- Iteration   26(   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    0.96: real time    0.97
    ORTHCH:  cpu time    0.12: real time    0.12
       DOS:  cpu time    0.00: real time    0.00
    CHARGE:  cpu time    0.04: real time    0.04
    MIXING:  cpu time    0.00: real time    0.00
    --------------------------------------------
      LOOP:  cpu time    1.50: real time    1.51

 eigenvalue-minimisations  :  5410
 total energy-change (2. order) : 0.5160109E-07  (-0.1423502E-05)
 number of electron     863.9999943 magnetization 
 augmentation part      122.8597468 magnetization 

 Broyden mixing:
  rms(total) = 0.29996E-03    rms(broyden)= 0.29978E-03
  rms(prec ) = 0.31606E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.4494
  2.6306  2.0574  1.0279  1.0279  0.9853  0.9673

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      3158.96111844
  Ewald energy   TEWEN  =    -49541.95542736
  -Hartree energ DENC   =    -17289.92032825
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      3631.59884045
  PAW double counting   =    101757.66491759  -101753.90719739
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -8039.73320160
  atomic energy  EATOM  =     67142.68628395
  ---------------------------------------------------
  free energy    TOTEN  =      -934.60499418 eV

  energy without entropy =     -934.60499418  energy(sigma->0) =     -934.60499418


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




----------------------------------------- Iteration   26(   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    0.56: real time    0.56
    ORTHCH:  cpu time    0.12: real time    0.12
       DOS:  cpu time    0.00: real time    0.00
    --------------------------------------------
      LOOP:  cpu time    1.06: real time    1.06

 eigenvalue-minimisations  :  2784
 total energy-change (2. order) :-0.1269218E-06  (-0.2657418E-06)
 number of electron     863.9999943 magnetization 
 augmentation part      122.8597468 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      3158.96111844
  Ewald energy   TEWEN  =    -49541.95542736
  -Hartree energ DENC   =    -17289.91895970
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      3631.59880010
  PAW double counting   =    101757.70529083  -101753.94715868
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -8039.73494189
  atomic energy  EATOM  =     67142.68628395
  ---------------------------------------------------
  free energy    TOTEN  =      -934.60499430 eV

  energy without entropy =     -934.60499430  energy(sigma->0) =     -934.60499430


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




 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 -71.5115       2 -71.4695       3 -71.4970       4 -71.4970       5 -71.4697
       6 -71.5118       7 -71.4939       8 -71.4653       9 -71.4908      10 -71.4906
      11 -71.4657      12 -71.4937      13 -71.4876      14 -71.4594      15 -71.4938
      16 -71.4936      17 -71.4596      18 -71.4878      19 -71.4742      20 -71.4804
      21 -71.4739      22 -71.4739      23 -71.4802      24 -71.4745      25 -71.4852
      26 -71.4927      27 -71.5405      28 -71.5402      29 -71.4926      30 -71.4853
      31 -71.5097      32 -71.4945      33 -71.5267      34 -71.5264      35 -71.4946
      36 -71.5099      37 -71.7370      38 -71.7317      39 -71.6969      40 -71.6968
      41 -71.7318      42 -71.7372      43 -71.7493      44 -71.7361      45 -71.7050
      46 -71.7049      47 -71.7361      48 -71.7495      49 -71.7106      50 -71.7305
      51 -71.7097      52 -71.7099      53 -71.7306      54 -71.7105      55 -71.6873
      56 -71.6952      57 -71.6939      58 -71.6938      59 -71.6952      60 -71.6870
      61 -71.7396      62 -71.6966      63 -71.6948      64 -71.6944      65 -71.6970
      66 -71.7399      67 -71.7387      68 -71.6915      69 -71.6988      70 -71.6987
      71 -71.6916      72 -71.7391      73 -71.3401      74 -71.0889      75 -71.1474
      76 -71.1474      77 -71.0892      78 -71.3406      79 -44.6711      80 -44.5874
      81 -44.6276      82 -44.6275      83 -44.5874      84 -44.6717      85 -44.6752
      86 -44.6045      87 -44.6021      88 -44.6021      89 -44.6045      90 -44.6756
      91 -44.6248      92 -44.5893      93 -44.6252      94 -44.6251      95 -44.5894
      96 -44.6247      97 -44.7941      98 -44.9514      99 -44.8787     100 -44.9515
     101 -44.7943     102 -44.8789     103 -44.8349     104 -44.8652     105 -44.9012
     106 -44.9009     107 -44.8653     108 -44.8352     109 -86.5431     110 -86.5411
     111 -86.5380     112 -86.5380     113 -86.5413     114 -86.5430     115 -86.5757
     116 -86.5423     117 -86.5382     118 -86.5380     119 -86.5426     120 -86.5759
     121 -86.5707     122 -86.5430     123 -86.5463     124 -86.5462     125 -86.5431
     126 -86.5710     127 -35.7940     128 -35.7647     129 -36.2820     130 -36.2810
     131 -35.7643     132 -35.7933
 
 
 
 E-fermi :   2.0560     XC(G=0): -10.0061     alpha+bet :-11.5698


 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -36.0584      2.00000
      2     -36.0583      2.00000
      3     -36.0163      2.00000
      4     -36.0160      2.00000
      5     -35.9933      2.00000
      6     -35.9931      2.00000
      7     -35.9867      2.00000
      8     -35.9865      2.00000
      9     -35.9530      2.00000
     10     -35.9527      2.00000
     11     -35.9166      2.00000
     12     -35.9164      2.00000
     13     -35.7997      2.00000
     14     -35.7987      2.00000
     15     -35.7968      2.00000
     16     -35.7961      2.00000
     17     -35.7531      2.00000
     18     -35.7530      2.00000
     19     -35.7507      2.00000
     20     -35.7506      2.00000
     21     -35.7484      2.00000
     22     -35.7483      2.00000
     23     -35.7276      2.00000
     24     -35.7271      2.00000
     25     -35.7265      2.00000
     26     -35.7265      2.00000
     27     -35.7135      2.00000
     28     -35.7127      2.00000
     29     -35.7111      2.00000
     30     -35.7099      2.00000
     31     -18.3187      2.00000
     32     -18.2981      2.00000
     33     -18.2946      2.00000
     34     -18.2819      2.00000
     35     -18.2677      2.00000
     36     -18.2572      2.00000
     37     -18.2560      2.00000
     38     -18.2484      2.00000
     39     -18.2472      2.00000
     40     -18.2252      2.00000
     41     -18.2191      2.00000
     42     -18.1694      2.00000
     43     -18.1673      2.00000
     44     -18.1599      2.00000
     45     -18.1506      2.00000
     46     -18.1492      2.00000
     47     -18.0729      2.00000
     48     -18.0632      2.00000
     49     -17.5642      2.00000
     50     -17.4511      2.00000
     51     -17.4443      2.00000
     52     -17.3007      2.00000
     53     -17.2915      2.00000
     54     -17.2745      2.00000
     55     -17.2453      2.00000
     56     -17.2407      2.00000
     57     -17.2349      2.00000
     58     -17.2346      2.00000
     59     -17.2291      2.00000
     60     -17.2272      2.00000
     61     -17.2129      2.00000
     62     -17.1842      2.00000
     63     -17.1835      2.00000
     64     -17.1799      2.00000
     65     -17.1764      2.00000
     66     -17.1720      2.00000
     67     -17.1613      2.00000
     68     -17.1473      2.00000
     69     -17.1294      2.00000
     70     -17.1113      2.00000
     71     -17.1076      2.00000
     72     -17.1012      2.00000
     73     -17.0877      2.00000
     74     -17.0866      2.00000
     75     -17.0798      2.00000
     76     -17.0782      2.00000
     77     -17.0769      2.00000
     78     -17.0727      2.00000
     79     -17.0695      2.00000
     80     -17.0544      2.00000
     81     -17.0521      2.00000
     82     -17.0436      2.00000
     83     -17.0433      2.00000
     84     -17.0379      2.00000
     85     -17.0370      2.00000
     86     -17.0310      2.00000
     87     -17.0262      2.00000
     88     -17.0059      2.00000
     89     -16.9916      2.00000
     90     -16.9637      2.00000
     91     -16.9602      2.00000
     92     -16.9481      2.00000
     93     -16.9338      2.00000
     94     -16.9276      2.00000
     95     -16.9221      2.00000
     96     -16.9219      2.00000
     97     -16.9061      2.00000
     98     -16.8973      2.00000
     99     -16.8929      2.00000
    100     -16.8864      2.00000
    101     -16.8862      2.00000
    102     -16.8814      2.00000
    103     -16.8812      2.00000
    104     -16.8733      2.00000
    105     -16.8728      2.00000
    106     -16.8659      2.00000
    107     -16.8635      2.00000
    108     -16.8619      2.00000
    109     -16.8545      2.00000
    110     -16.8523      2.00000
    111     -16.8504      2.00000
    112     -16.8457      2.00000
    113     -16.8450      2.00000
    114     -16.8401      2.00000
    115     -16.8342      2.00000
    116     -16.8042      2.00000
    117     -16.8036      2.00000
    118     -16.7899      2.00000
    119     -16.7828      2.00000
    120     -16.7766      2.00000
    121     -16.7703      2.00000
    122     -16.7347      2.00000
    123     -16.7283      2.00000
    124     -16.7000      2.00000
    125     -16.6961      2.00000
    126     -16.6943      2.00000
    127     -16.6844      2.00000
    128     -16.6839      2.00000
    129     -16.6819      2.00000
    130     -16.6747      2.00000
    131     -16.6447      2.00000
    132     -16.6432      2.00000
    133     -16.6361      2.00000
    134     -16.6311      2.00000
    135     -16.6143      2.00000
    136     -16.6114      2.00000
    137     -16.5962      2.00000
    138     -16.5942      2.00000
    139     -15.5856      2.00000
    140     -15.4428      2.00000
    141     -15.4408      2.00000
    142     -15.4345      2.00000
    143     -15.4228      2.00000
    144     -15.3891      2.00000
    145     -15.3806      2.00000
    146     -15.3791      2.00000
    147     -15.3726      2.00000
    148     -15.3572      2.00000
    149     -15.3506      2.00000
    150     -15.3486      2.00000
    151     -15.3243      2.00000
    152     -15.3189      2.00000
    153     -15.3159      2.00000
    154     -15.3050      2.00000
    155     -15.2610      2.00000
    156     -15.2399      2.00000
    157     -15.2381      2.00000
    158     -15.2310      2.00000
    159     -15.2295      2.00000
    160     -15.2243      2.00000
    161     -15.2227      2.00000
    162     -15.2037      2.00000
    163     -15.2035      2.00000
    164     -15.1886      2.00000
    165     -15.1884      2.00000
    166     -15.1864      2.00000
    167     -15.1841      2.00000
    168     -15.1784      2.00000
    169     -15.1722      2.00000
    170     -15.1695      2.00000
    171     -15.1684      2.00000
    172     -15.1613      2.00000
    173     -15.1443      2.00000
    174     -15.1393      2.00000
    175     -15.1097      2.00000
    176     -15.1038      2.00000
    177     -15.0908      2.00000
    178     -15.0869      2.00000
    179     -15.0846      2.00000
    180     -15.0818      2.00000
    181     -15.0793      2.00000
    182     -15.0582      2.00000
    183     -15.0540      2.00000
    184     -15.0382      2.00000
    185     -15.0380      2.00000
    186     -15.0378      2.00000
    187     -15.0335      2.00000
    188     -15.0205      2.00000
    189     -15.0114      2.00000
    190     -14.9749      2.00000
    191     -14.9518      2.00000
    192     -14.9473      2.00000
    193     -14.9314      2.00000
    194     -14.8227      2.00000
    195     -14.7416      2.00000
    196     -14.7224      2.00000
    197     -14.6529      2.00000
    198     -14.6402      2.00000
    199      -5.3268      2.00000
    200      -5.1824      2.00000
    201      -5.1763      2.00000
    202      -5.0013      2.00000
    203      -4.9926      2.00000
    204      -4.9337      2.00000
    205      -4.9257      2.00000
    206      -4.9123      2.00000
    207      -4.9040      2.00000
    208      -4.9026      2.00000
    209      -4.8943      2.00000
    210      -4.8545      2.00000
    211      -4.8411      2.00000
    212      -4.8265      2.00000
    213      -4.8211      2.00000
    214      -4.8205      2.00000
    215      -4.8173      2.00000
    216      -4.8154      2.00000
    217      -3.3399      2.00000
    218      -3.1332      2.00000
    219      -3.0819      2.00000
    220      -3.0705      2.00000
    221      -3.0316      2.00000
    222      -3.0230      2.00000
    223      -3.0172      2.00000
    224      -3.0145      2.00000
    225      -3.0031      2.00000
    226      -2.9932      2.00000
    227      -2.9910      2.00000
    228      -2.9802      2.00000
    229      -2.9782      2.00000
    230      -2.9729      2.00000
    231      -2.9660      2.00000
    232      -2.9332      2.00000
    233      -2.9292      2.00000
    234      -2.9264      2.00000
    235      -2.8663      2.00000
    236      -2.8446      2.00000
    237      -2.8186      2.00000
    238      -2.7792      2.00000
    239      -2.7714      2.00000
    240      -2.7495      2.00000
    241      -2.7490      2.00000
    242      -2.7195      2.00000
    243      -2.6881      2.00000
    244      -2.6554      2.00000
    245      -2.6503      2.00000
    246      -2.6416      2.00000
    247      -2.6396      2.00000
    248      -2.6303      2.00000
    249      -2.6112      2.00000
    250      -2.6006      2.00000
    251      -2.5723      2.00000
    252      -2.5564      2.00000
    253      -2.5526      2.00000
    254      -2.5500      2.00000
    255      -2.5430      2.00000
    256      -2.5422      2.00000
    257      -2.4813      2.00000
    258      -2.4780      2.00000
    259      -2.4717      2.00000
    260      -2.4626      2.00000
    261      -2.4612      2.00000
    262      -2.4569      2.00000
    263      -2.4396      2.00000
    264      -2.4310      2.00000
    265      -2.4219      2.00000
    266      -2.4214      2.00000
    267      -2.4122      2.00000
    268      -2.4116      2.00000
    269      -2.4069      2.00000
    270      -2.3561      2.00000
    271      -2.3394      2.00000
    272      -2.3240      2.00000
    273      -2.3147      2.00000
    274      -2.1503      2.00000
    275      -1.8689      2.00000
    276      -1.7395      2.00000
    277      -1.1035      2.00000
    278      -1.0843      2.00000
    279      -1.0830      2.00000
    280      -1.0635      2.00000
    281      -1.0450      2.00000
    282      -1.0108      2.00000
    283      -0.8830      2.00000
    284      -0.8731      2.00000
    285      -0.8673      2.00000
    286      -0.8621      2.00000
    287      -0.7938      2.00000
    288      -0.7864      2.00000
    289      -0.7396      2.00000
    290      -0.7373      2.00000
    291      -0.7164      2.00000
    292      -0.6910      2.00000
    293      -0.6834      2.00000
    294      -0.6808      2.00000
    295      -0.6751      2.00000
    296      -0.6695      2.00000
    297      -0.6592      2.00000
    298      -0.6138      2.00000
    299      -0.5297      2.00000
    300      -0.5173      2.00000
    301      -0.5119      2.00000
    302      -0.5113      2.00000
    303      -0.5031      2.00000
    304      -0.4950      2.00000
    305      -0.4908      2.00000
    306      -0.4657      2.00000
    307      -0.4645      2.00000
    308      -0.4641      2.00000
    309      -0.4582      2.00000
    310      -0.4518      2.00000
    311      -0.4369      2.00000
    312      -0.4046      2.00000
    313      -0.3976      2.00000
    314      -0.3825      2.00000
    315      -0.3714      2.00000
    316      -0.3625      2.00000
    317      -0.3508      2.00000
    318      -0.3468      2.00000
    319      -0.3462      2.00000
    320      -0.3309      2.00000
    321      -0.3189      2.00000
    322      -0.3078      2.00000
    323      -0.3008      2.00000
    324      -0.2748      2.00000
    325      -0.2685      2.00000
    326      -0.2673      2.00000
    327      -0.2600      2.00000
    328      -0.2428      2.00000
    329      -0.0618      2.00000
    330      -0.0534      2.00000
    331       0.0129      2.00000
    332       0.0191      2.00000
    333       0.0388      2.00000
    334       0.0468      2.00000
    335       0.0487      2.00000
    336       0.0500      2.00000
    337       0.0525      2.00000
    338       0.0944      2.00000
    339       0.1087      2.00000
    340       0.1212      2.00000
    341       0.1214      2.00000
    342       0.1256      2.00000
    343       0.1411      2.00000
    344       0.1787      2.00000
    345       0.1803      2.00000
    346       0.1811      2.00000
    347       0.1915      2.00000
    348       0.2007      2.00000
    349       0.2032      2.00000
    350       0.2050      2.00000
    351       0.2338      2.00000
    352       0.2393      2.00000
    353       0.2600      2.00000
    354       0.2640      2.00000
    355       0.2709      2.00000
    356       0.2800      2.00000
    357       0.2858      2.00000
    358       0.3041      2.00000
    359       0.3783      2.00000
    360       0.3923      2.00000
    361       0.3975      2.00000
    362       0.4059      2.00000
    363       0.4164      2.00000
    364       0.4593      2.00000
    365       0.4662      2.00000
    366       0.6836      2.00000
    367       0.8722      2.00000
    368       0.8893      2.00000
    369       0.9080      2.00000
    370       0.9327      2.00000
    371       0.9495      2.00000
    372       0.9642      2.00000
    373       0.9657      2.00000
    374       0.9740      2.00000
    375       0.9882      2.00000
    376       0.9926      2.00000
    377       1.0236      2.00000
    378       1.0297      2.00000
    379       1.0653      2.00000
    380       1.1192      2.00000
    381       1.1367      2.00000
    382       1.1880      2.00000
    383       1.1900      2.00000
    384       1.2103      2.00000
    385       1.2410      2.00000
    386       1.2497      2.00000
    387       1.2497      2.00000
    388       1.2506      2.00000
    389       1.2537      2.00000
    390       1.2607      2.00000
    391       1.2638      2.00000
    392       1.2751      2.00000
    393       1.3004      2.00000
    394       1.3020      2.00000
    395       1.3046      2.00000
    396       1.3132      2.00000
    397       1.3182      2.00000
    398       1.3347      2.00000
    399       1.3616      2.00000
    400       1.3782      2.00000
    401       1.3889      2.00000
    402       1.3917      2.00000
    403       1.3956      2.00000
    404       1.4235      2.00000
    405       1.4329      2.00000
    406       1.4425      2.00000
    407       1.4543      2.00000
    408       1.4833      2.00000
    409       1.4913      2.00000
    410       1.5168      2.00000
    411       1.5386      2.00000
    412       1.5441      2.00000
    413       1.5663      2.00000
    414       1.5722      2.00000
    415       1.6211      2.00000
    416       1.6245      2.00000
    417       1.6451      2.00000
    418       1.6579      2.00000
    419       1.6660      2.00000
    420       1.6729      2.00000
    421       1.6813      2.00000
    422       1.7035      2.00000
    423       1.7079      2.00000
    424       1.7119      2.00000
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    426       1.7327      2.00000
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    428       1.7483      2.00000
    429       1.7717      2.00000
    430       1.7820      2.00000
    431       1.8028      2.00000
    432       1.8106      2.00000
    433       7.0885      0.00000
    434       7.7074      0.00000
    435       7.7813      0.00000
    436       8.1730      0.00000
    437       8.3713      0.00000
    438       8.4768      0.00000
    439       8.4924      0.00000
    440       8.5111      0.00000
    441       8.5458      0.00000
    442       8.5661      0.00000
    443       8.5751      0.00000
    444       8.5813      0.00000
    445       8.5850      0.00000
    446       8.6181      0.00000
    447       8.6426      0.00000
    448       8.6679      0.00000
    449       8.6754      0.00000
    450       8.6998      0.00000
    451       8.7188      0.00000
    452       8.7259      0.00000
    453       8.7282      0.00000
    454       8.7305      0.00000
    455       8.7375      0.00000
    456       8.7664      0.00000
    457       8.8675      0.00000
    458       8.9298      0.00000
    459       8.9351      0.00000
    460       8.9759      0.00000
    461       9.0100      0.00000
    462       9.0299      0.00000
    463       9.0388      0.00000
    464       9.0464      0.00000
    465       9.0507      0.00000
    466       9.0734      0.00000
    467       9.0774      0.00000
    468       9.0866      0.00000
    469       9.0882      0.00000
    470       9.1371      0.00000
    471       9.1433      0.00000
    472       9.1679      0.00000
    473       9.1879      0.00000
    474       9.2172      0.00000
    475       9.2237      0.00000
    476       9.2366      0.00000
    477       9.2375      0.00000
    478       9.2516      0.00000
    479       9.2567      0.00000
    480       9.2572      0.00000
    481       9.2711      0.00000
    482       9.2724      0.00000
    483       9.2875      0.00000
    484       9.2931      0.00000
    485       9.3175      0.00000
    486       9.3291      0.00000
    487       9.3572      0.00000
    488       9.3752      0.00000
    489       9.3832      0.00000
    490       9.4778      0.00000
    491       9.4941      0.00000
    492       9.5048      0.00000
    493       9.5087      0.00000
    494       9.5283      0.00000
    495       9.5284      0.00000
    496       9.5372      0.00000
    497       9.5481      0.00000
    498       9.5551      0.00000
    499       9.5623      0.00000
    500       9.5647      0.00000
    501       9.5653      0.00000
    502       9.5743      0.00000
    503       9.5926      0.00000
    504       9.5966      0.00000
    505       9.6153      0.00000
    506       9.6336      0.00000
    507       9.6354      0.00000
    508       9.6485      0.00000
    509       9.6504      0.00000
    510       9.6522      0.00000
    511       9.6551      0.00000
    512       9.6779      0.00000
    513       9.6970      0.00000
    514       9.7108      0.00000
    515       9.7166      0.00000
    516       9.7232      0.00000
    517       9.7317      0.00000
    518       9.7655      0.00000
    519       9.7668      0.00000
    520       9.7863      0.00000
    521       9.8185      0.00000
    522       9.8251      0.00000

 k-point     2 :       0.5000    0.0000    0.0000
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      2     -36.0583      2.00000
      3     -36.0163      2.00000
      4     -36.0160      2.00000
      5     -35.9933      2.00000
      6     -35.9931      2.00000
      7     -35.9866      2.00000
      8     -35.9865      2.00000
      9     -35.9530      2.00000
     10     -35.9527      2.00000
     11     -35.9166      2.00000
     12     -35.9164      2.00000
     13     -35.7997      2.00000
     14     -35.7987      2.00000
     15     -35.7968      2.00000
     16     -35.7960      2.00000
     17     -35.7531      2.00000
     18     -35.7530      2.00000
     19     -35.7507      2.00000
     20     -35.7506      2.00000
     21     -35.7484      2.00000
     22     -35.7483      2.00000
     23     -35.7276      2.00000
     24     -35.7271      2.00000
     25     -35.7265      2.00000
     26     -35.7265      2.00000
     27     -35.7135      2.00000
     28     -35.7127      2.00000
     29     -35.7111      2.00000
     30     -35.7099      2.00000
     31     -18.3106      2.00000
     32     -18.3040      2.00000
     33     -18.2945      2.00000
     34     -18.2879      2.00000
     35     -18.2801      2.00000
     36     -18.2800      2.00000
     37     -18.2558      2.00000
     38     -18.2518      2.00000
     39     -18.2317      2.00000
     40     -18.2247      2.00000
     41     -18.2164      2.00000
     42     -18.2111      2.00000
     43     -18.1622      2.00000
     44     -18.1606      2.00000
     45     -18.1290      2.00000
     46     -18.1211      2.00000
     47     -18.1206      2.00000
     48     -18.0267      2.00000
     49     -17.4162      2.00000
     50     -17.3913      2.00000
     51     -17.3702      2.00000
     52     -17.3701      2.00000
     53     -17.3466      2.00000
     54     -17.3411      2.00000
     55     -17.2687      2.00000
     56     -17.2477      2.00000
     57     -17.2399      2.00000
     58     -17.2384      2.00000
     59     -17.2245      2.00000
     60     -17.2163      2.00000
     61     -17.2090      2.00000
     62     -17.2047      2.00000
     63     -17.1874      2.00000
     64     -17.1836      2.00000
     65     -17.1824      2.00000
     66     -17.1595      2.00000
     67     -17.1521      2.00000
     68     -17.1469      2.00000
     69     -17.1376      2.00000
     70     -17.1312      2.00000
     71     -17.1204      2.00000
     72     -17.1136      2.00000
     73     -17.1133      2.00000
     74     -17.1076      2.00000
     75     -17.1059      2.00000
     76     -17.0870      2.00000
     77     -17.0749      2.00000
     78     -17.0577      2.00000
     79     -17.0577      2.00000
     80     -17.0499      2.00000
     81     -17.0465      2.00000
     82     -17.0446      2.00000
     83     -17.0394      2.00000
     84     -17.0290      2.00000
     85     -17.0183      2.00000
     86     -17.0130      2.00000
     87     -17.0059      2.00000
     88     -16.9909      2.00000
     89     -16.9878      2.00000
     90     -16.9736      2.00000
     91     -16.9530      2.00000
     92     -16.9456      2.00000
     93     -16.9375      2.00000
     94     -16.9259      2.00000
     95     -16.9217      2.00000
     96     -16.9087      2.00000
     97     -16.9058      2.00000
     98     -16.8993      2.00000
     99     -16.8987      2.00000
    100     -16.8948      2.00000
    101     -16.8938      2.00000
    102     -16.8917      2.00000
    103     -16.8806      2.00000
    104     -16.8753      2.00000
    105     -16.8732      2.00000
    106     -16.8720      2.00000
    107     -16.8685      2.00000
    108     -16.8664      2.00000
    109     -16.8543      2.00000
    110     -16.8494      2.00000
    111     -16.8494      2.00000
    112     -16.8430      2.00000
    113     -16.8370      2.00000
    114     -16.8325      2.00000
    115     -16.8205      2.00000
    116     -16.8023      2.00000
    117     -16.7954      2.00000
    118     -16.7909      2.00000
    119     -16.7823      2.00000
    120     -16.7778      2.00000
    121     -16.7760      2.00000
    122     -16.7594      2.00000
    123     -16.7327      2.00000
    124     -16.7262      2.00000
    125     -16.7108      2.00000
    126     -16.7067      2.00000
    127     -16.6823      2.00000
    128     -16.6733      2.00000
    129     -16.6637      2.00000
    130     -16.6612      2.00000
    131     -16.6411      2.00000
    132     -16.6396      2.00000
    133     -16.6294      2.00000
    134     -16.6265      2.00000
    135     -16.6156      2.00000
    136     -16.6150      2.00000
    137     -16.6039      2.00000
    138     -16.5954      2.00000
    139     -15.5191      2.00000
    140     -15.4814      2.00000
    141     -15.4342      2.00000
    142     -15.4232      2.00000
    143     -15.4204      2.00000
    144     -15.4189      2.00000
    145     -15.3845      2.00000
    146     -15.3840      2.00000
    147     -15.3665      2.00000
    148     -15.3555      2.00000
    149     -15.3484      2.00000
    150     -15.3458      2.00000
    151     -15.3387      2.00000
    152     -15.3216      2.00000
    153     -15.3177      2.00000
    154     -15.3095      2.00000
    155     -15.3093      2.00000
    156     -15.2996      2.00000
    157     -15.2610      2.00000
    158     -15.2583      2.00000
    159     -15.2545      2.00000
    160     -15.2482      2.00000
    161     -15.2201      2.00000
    162     -15.2196      2.00000
    163     -15.2102      2.00000
    164     -15.2069      2.00000
    165     -15.1945      2.00000
    166     -15.1923      2.00000
    167     -15.1755      2.00000
    168     -15.1737      2.00000
    169     -15.1646      2.00000
    170     -15.1617      2.00000
    171     -15.1307      2.00000
    172     -15.1250      2.00000
    173     -15.1140      2.00000
    174     -15.1126      2.00000
    175     -15.1091      2.00000
    176     -15.0919      2.00000
    177     -15.0789      2.00000
    178     -15.0764      2.00000
    179     -15.0748      2.00000
    180     -15.0685      2.00000
    181     -15.0622      2.00000
    182     -15.0619      2.00000
    183     -15.0542      2.00000
    184     -15.0485      2.00000
    185     -15.0469      2.00000
    186     -15.0410      2.00000
    187     -15.0407      2.00000
    188     -14.9985      2.00000
    189     -14.9974      2.00000
    190     -14.9753      2.00000
    191     -14.9747      2.00000
    192     -14.9499      2.00000
    193     -14.9030      2.00000
    194     -14.8115      2.00000
    195     -14.7242      2.00000
    196     -14.7143      2.00000
    197     -14.6531      2.00000
    198     -14.6438      2.00000
    199      -5.1923      2.00000
    200      -5.1230      2.00000
    201      -5.0812      2.00000
    202      -5.0795      2.00000
    203      -5.0055      2.00000
    204      -5.0046      2.00000
    205      -4.9895      2.00000
    206      -4.9343      2.00000
    207      -4.9277      2.00000
    208      -4.9200      2.00000
    209      -4.9158      2.00000
    210      -4.9082      2.00000
    211      -4.8445      2.00000
    212      -4.8342      2.00000
    213      -4.8238      2.00000
    214      -4.7933      2.00000
    215      -4.7833      2.00000
    216      -4.7415      2.00000
    217      -3.3275      2.00000
    218      -3.3031      2.00000
    219      -3.2492      2.00000
    220      -3.2158      2.00000
    221      -3.2129      2.00000
    222      -3.1999      2.00000
    223      -3.1871      2.00000
    224      -3.0037      2.00000
    225      -2.9949      2.00000
    226      -2.9861      2.00000
    227      -2.9652      2.00000
    228      -2.9624      2.00000
    229      -2.9555      2.00000
    230      -2.9184      2.00000
    231      -2.8862      2.00000
    232      -2.8834      2.00000
    233      -2.8627      2.00000
    234      -2.8607      2.00000
    235      -2.8585      2.00000
    236      -2.8486      2.00000
    237      -2.8395      2.00000
    238      -2.8279      2.00000
    239      -2.8250      2.00000
    240      -2.7964      2.00000
    241      -2.7934      2.00000
    242      -2.7820      2.00000
    243      -2.7506      2.00000
    244      -2.6759      2.00000
    245      -2.6626      2.00000
    246      -2.6409      2.00000
    247      -2.6396      2.00000
    248      -2.6253      2.00000
    249      -2.6181      2.00000
    250      -2.6157      2.00000
    251      -2.5947      2.00000
    252      -2.5818      2.00000
    253      -2.5600      2.00000
    254      -2.5467      2.00000
    255      -2.4838      2.00000
    256      -2.4688      2.00000
    257      -2.4534      2.00000
    258      -2.4463      2.00000
    259      -2.4424      2.00000
    260      -2.4339      2.00000
    261      -2.4334      2.00000
    262      -2.4243      2.00000
    263      -2.4081      2.00000
    264      -2.3822      2.00000
    265      -2.3637      2.00000
    266      -2.3535      2.00000
    267      -2.3336      2.00000
    268      -2.3318      2.00000
    269      -2.3301      2.00000
    270      -2.3251      2.00000
    271      -2.3044      2.00000
    272      -2.2755      2.00000
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    274      -2.1277      2.00000
    275      -1.8727      2.00000
    276      -1.7166      2.00000
    277      -1.0570      2.00000
    278      -0.9887      2.00000
    279      -0.9876      2.00000
    280      -0.9812      2.00000
    281      -0.9780      2.00000
    282      -0.9700      2.00000
    283      -0.9431      2.00000
    284      -0.8434      2.00000
    285      -0.8360      2.00000
    286      -0.8127      2.00000
    287      -0.8004      2.00000
    288      -0.7940      2.00000
    289      -0.7830      2.00000
    290      -0.7822      2.00000
    291      -0.7581      2.00000
    292      -0.6757      2.00000
    293      -0.6693      2.00000
    294      -0.6134      2.00000
    295      -0.6123      2.00000
    296      -0.5875      2.00000
    297      -0.5752      2.00000
    298      -0.5608      2.00000
    299      -0.5568      2.00000
    300      -0.5538      2.00000
    301      -0.5507      2.00000
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    311      -0.4424      2.00000
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    314      -0.3955      2.00000
    315      -0.3938      2.00000
    316      -0.3551      2.00000
    317      -0.3480      2.00000
    318      -0.3326      2.00000
    319      -0.3180      2.00000
    320      -0.3170      2.00000
    321      -0.3107      2.00000
    322      -0.3008      2.00000
    323      -0.2744      2.00000
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    333      -0.0476      2.00000
    334      -0.0453      2.00000
    335      -0.0421      2.00000
    336      -0.0418      2.00000
    337       0.0268      2.00000
    338       0.0495      2.00000
    339       0.0627      2.00000
    340       0.0889      2.00000
    341       0.0994      2.00000
    342       0.1115      2.00000
    343       0.1388      2.00000
    344       0.1559      2.00000
    345       0.1646      2.00000
    346       0.1727      2.00000
    347       0.1761      2.00000
    348       0.1834      2.00000
    349       0.2062      2.00000
    350       0.2173      2.00000
    351       0.2318      2.00000
    352       0.2324      2.00000
    353       0.2771      2.00000
    354       0.3010      2.00000
    355       0.3187      2.00000
    356       0.3315      2.00000
    357       0.3401      2.00000
    358       0.4288      2.00000
    359       0.4306      2.00000
    360       0.4508      2.00000
    361       0.4752      2.00000
    362       0.4927      2.00000
    363       0.5001      2.00000
    364       0.5048      2.00000
    365       0.5233      2.00000
    366       0.5639      2.00000
    367       0.8510      2.00000
    368       0.8683      2.00000
    369       0.9111      2.00000
    370       0.9211      2.00000
    371       0.9419      2.00000
    372       0.9683      2.00000
    373       0.9844      2.00000
    374       1.0129      2.00000
    375       1.0671      2.00000
    376       1.0675      2.00000
    377       1.0907      2.00000
    378       1.0971      2.00000
    379       1.1139      2.00000
    380       1.1431      2.00000
    381       1.1568      2.00000
    382       1.1622      2.00000
    383       1.1713      2.00000
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    385       1.2112      2.00000
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    390       1.2508      2.00000
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    392       1.2706      2.00000
    393       1.2879      2.00000
    394       1.3072      2.00000
    395       1.3074      2.00000
    396       1.3215      2.00000
    397       1.3390      2.00000
    398       1.3410      2.00000
    399       1.3474      2.00000
    400       1.3722      2.00000
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    402       1.3940      2.00000
    403       1.4025      2.00000
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    406       1.4453      2.00000
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    409       1.4820      2.00000
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    411       1.5075      2.00000
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    421       1.6108      2.00000
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    424       1.6763      2.00000
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    433       7.6037      0.00000
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    436       8.1885      0.00000
    437       8.1964      0.00000
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    443       8.5191      0.00000
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    450       8.7532      0.00000
    451       8.7560      0.00000
    452       8.7722      0.00000
    453       8.8229      0.00000
    454       8.8435      0.00000
    455       8.8788      0.00000
    456       8.8789      0.00000
    457       8.8855      0.00000
    458       8.8919      0.00000
    459       8.9168      0.00000
    460       8.9194      0.00000
    461       8.9407      0.00000
    462       8.9789      0.00000
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    464       8.9970      0.00000
    465       9.0191      0.00000
    466       9.0752      0.00000
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    470       9.1328      0.00000
    471       9.1396      0.00000
    472       9.1517      0.00000
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    474       9.1975      0.00000
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    476       9.2310      0.00000
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    478       9.2612      0.00000
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    480       9.2768      0.00000
    481       9.3088      0.00000
    482       9.3300      0.00000
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    484       9.3539      0.00000
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    489       9.3831      0.00000
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    492       9.4133      0.00000
    493       9.4238      0.00000
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    496       9.4438      0.00000
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    500       9.4821      0.00000
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    519       9.8058      0.00000
    520       9.8428      0.00000
    521       9.8470      0.00000
    522       9.8678      0.00000

 k-point     3 :       0.0000    0.5000    0.0000
  band No.  band energies     occupation 
      1     -36.0584      2.00000
      2     -36.0583      2.00000
      3     -36.0163      2.00000
      4     -36.0160      2.00000
      5     -35.9932      2.00000
      6     -35.9931      2.00000
      7     -35.9867      2.00000
      8     -35.9865      2.00000
      9     -35.9530      2.00000
     10     -35.9527      2.00000
     11     -35.9166      2.00000
     12     -35.9164      2.00000
     13     -35.7997      2.00000
     14     -35.7987      2.00000
     15     -35.7968      2.00000
     16     -35.7960      2.00000
     17     -35.7531      2.00000
     18     -35.7530      2.00000
     19     -35.7507      2.00000
     20     -35.7506      2.00000
     21     -35.7484      2.00000
     22     -35.7483      2.00000
     23     -35.7276      2.00000
     24     -35.7271      2.00000
     25     -35.7265      2.00000
     26     -35.7265      2.00000
     27     -35.7135      2.00000
     28     -35.7127      2.00000
     29     -35.7111      2.00000
     30     -35.7099      2.00000
     31     -18.3147      2.00000
     32     -18.3048      2.00000
     33     -18.2992      2.00000
     34     -18.2964      2.00000
     35     -18.2848      2.00000
     36     -18.2792      2.00000
     37     -18.2527      2.00000
     38     -18.2382      2.00000
     39     -18.2311      2.00000
     40     -18.2134      2.00000
     41     -18.2109      2.00000
     42     -18.2051      2.00000
     43     -18.1645      2.00000
     44     -18.1557      2.00000
     45     -18.1354      2.00000
     46     -18.1302      2.00000
     47     -18.1200      2.00000
     48     -18.0340      2.00000
     49     -17.4127      2.00000
     50     -17.3960      2.00000
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    140     -15.4828      2.00000
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    198     -14.6435      2.00000
    199      -5.1897      2.00000
    200      -5.1247      2.00000
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    218      -3.3106      2.00000
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    220      -3.2233      2.00000
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    222      -3.1916      2.00000
    223      -3.1910      2.00000
    224      -2.9922      2.00000
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    238      -2.8279      2.00000
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    240      -2.8047      2.00000
    241      -2.7888      2.00000
    242      -2.7830      2.00000
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    244      -2.6711      2.00000
    245      -2.6570      2.00000
    246      -2.6475      2.00000
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    250      -2.6125      2.00000
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    254      -2.5446      2.00000
    255      -2.4941      2.00000
    256      -2.4695      2.00000
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    272      -2.2820      2.00000
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    276      -1.7187      2.00000
    277      -1.0601      2.00000
    278      -0.9946      2.00000
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    280      -0.9850      2.00000
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    300      -0.5507      2.00000
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    305      -0.4856      2.00000
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    331      -0.1023      2.00000
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    333      -0.0524      2.00000
    334      -0.0434      2.00000
    335      -0.0415      2.00000
    336      -0.0301      2.00000
    337       0.0244      2.00000
    338       0.0492      2.00000
    339       0.0600      2.00000
    340       0.0952      2.00000
    341       0.1129      2.00000
    342       0.1164      2.00000
    343       0.1490      2.00000
    344       0.1530      2.00000
    345       0.1652      2.00000
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    349       0.2120      2.00000
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    355       0.3120      2.00000
    356       0.3385      2.00000
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    358       0.4219      2.00000
    359       0.4360      2.00000
    360       0.4512      2.00000
    361       0.4755      2.00000
    362       0.4979      2.00000
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    364       0.5093      2.00000
    365       0.5194      2.00000
    366       0.5636      2.00000
    367       0.8260      2.00000
    368       0.8609      2.00000
    369       0.9170      2.00000
    370       0.9247      2.00000
    371       0.9348      2.00000
    372       0.9556      2.00000
    373       0.9914      2.00000
    374       1.0225      2.00000
    375       1.0661      2.00000
    376       1.0695      2.00000
    377       1.0911      2.00000
    378       1.0983      2.00000
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    382       1.1622      2.00000
    383       1.1765      2.00000
    384       1.1988      2.00000
    385       1.2048      2.00000
    386       1.2184      2.00000
    387       1.2244      2.00000
    388       1.2249      2.00000
    389       1.2369      2.00000
    390       1.2464      2.00000
    391       1.2627      2.00000
    392       1.2634      2.00000
    393       1.2876      2.00000
    394       1.2962      2.00000
    395       1.3146      2.00000
    396       1.3154      2.00000
    397       1.3402      2.00000
    398       1.3427      2.00000
    399       1.3451      2.00000
    400       1.3669      2.00000
    401       1.3700      2.00000
    402       1.3897      2.00000
    403       1.4038      2.00000
    404       1.4182      2.00000
    405       1.4389      2.00000
    406       1.4409      2.00000
    407       1.4680      2.00000
    408       1.4722      2.00000
    409       1.4847      2.00000
    410       1.4873      2.00000
    411       1.5066      2.00000
    412       1.5209      2.00000
    413       1.5504      2.00000
    414       1.5505      2.00000
    415       1.5522      2.00000
    416       1.5676      2.00000
    417       1.5697      2.00000
    418       1.5880      2.00000
    419       1.5942      2.00000
    420       1.6032      2.00000
    421       1.6125      2.00000
    422       1.6297      2.00000
    423       1.6371      2.00000
    424       1.6633      2.00000
    425       1.6684      2.00000
    426       1.7388      2.00000
    427       1.7791      2.00000
    428       1.7810      2.00000
    429       1.7966      2.00000
    430       1.8026      2.00000
    431       1.8049      2.00000
    432       1.8162      2.00000
    433       7.6017      0.00000
    434       8.1114      0.00000
    435       8.1241      0.00000
    436       8.1734      0.00000
    437       8.1948      0.00000
    438       8.4110      0.00000
    439       8.4481      0.00000
    440       8.4584      0.00000
    441       8.4711      0.00000
    442       8.4842      0.00000
    443       8.5151      0.00000
    444       8.5516      0.00000
    445       8.5527      0.00000
    446       8.6046      0.00000
    447       8.6321      0.00000
    448       8.6568      0.00000
    449       8.6744      0.00000
    450       8.7546      0.00000
    451       8.7711      0.00000
    452       8.7824      0.00000
    453       8.8307      0.00000
    454       8.8401      0.00000
    455       8.8786      0.00000
    456       8.8822      0.00000
    457       8.8960      0.00000
    458       8.8984      0.00000
    459       8.9185      0.00000
    460       8.9186      0.00000
    461       8.9359      0.00000
    462       8.9689      0.00000
    463       8.9804      0.00000
    464       8.9932      0.00000
    465       9.0225      0.00000
    466       9.0763      0.00000
    467       9.0857      0.00000
    468       9.0960      0.00000
    469       9.1298      0.00000
    470       9.1436      0.00000
    471       9.1471      0.00000
    472       9.1652      0.00000
    473       9.1654      0.00000
    474       9.1809      0.00000
    475       9.2189      0.00000
    476       9.2271      0.00000
    477       9.2361      0.00000
    478       9.2433      0.00000
    479       9.2537      0.00000
    480       9.2768      0.00000
    481       9.3033      0.00000
    482       9.3188      0.00000
    483       9.3207      0.00000
    484       9.3454      0.00000
    485       9.3618      0.00000
    486       9.3625      0.00000
    487       9.3696      0.00000
    488       9.3894      0.00000
    489       9.3898      0.00000
    490       9.3981      0.00000
    491       9.4090      0.00000
    492       9.4092      0.00000
    493       9.4242      0.00000
    494       9.4384      0.00000
    495       9.4482      0.00000
    496       9.4530      0.00000
    497       9.4619      0.00000
    498       9.4736      0.00000
    499       9.4785      0.00000
    500       9.4882      0.00000
    501       9.4888      0.00000
    502       9.5026      0.00000
    503       9.5149      0.00000
    504       9.5470      0.00000
    505       9.5641      0.00000
    506       9.5750      0.00000
    507       9.5916      0.00000
    508       9.6095      0.00000
    509       9.6430      0.00000
    510       9.6521      0.00000
    511       9.6766      0.00000
    512       9.6895      0.00000
    513       9.7008      0.00000
    514       9.7134      0.00000
    515       9.7488      0.00000
    516       9.7528      0.00000
    517       9.7570      0.00000
    518       9.7865      0.00000
    519       9.8086      0.00000
    520       9.8412      0.00000
    521       9.8434      0.00000
    522       9.8687      0.00000


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


 soft charge-density along one line, spin component           1
         0         1         2         3         4         5         6         7         8         9
 total charge-density along one line
 
 pseudopotential strength for first ion, spin component:           1
 12.377 -15.075   0.025  -0.066  -0.041  -0.032   0.083   0.052
-15.075  18.382  -0.032   0.084   0.052   0.041  -0.106  -0.066
  0.025  -0.032  -8.570   0.029   0.020  10.313  -0.038  -0.026
 -0.066   0.084   0.029  -8.646  -0.051  -0.038  10.414   0.069
 -0.041   0.052   0.020  -0.051  -8.596  -0.026   0.069  10.347
 -0.032   0.041  10.313  -0.038  -0.026 -12.261   0.052   0.035
  0.083  -0.106  -0.038  10.414   0.069   0.052 -12.397  -0.092
  0.052  -0.066  -0.026   0.069  10.347   0.035  -0.092 -12.307
 total augmentation occupancy for first ion, spin component:           1
  2.914   0.519  -0.094   0.249   0.159  -0.041   0.110   0.069
  0.519   0.137  -0.089   0.234   0.147  -0.022   0.061   0.038
 -0.094  -0.089   2.210  -0.042  -0.042   0.265  -0.040  -0.030
  0.249   0.234  -0.042   2.376   0.108  -0.040   0.378   0.077
  0.159   0.147  -0.042   0.108   2.253  -0.030   0.077   0.301
 -0.041  -0.022   0.265  -0.040  -0.030   0.036  -0.012  -0.009
  0.110   0.061  -0.040   0.378   0.077  -0.012   0.070   0.023
  0.069   0.038  -0.030   0.077   0.301  -0.009   0.023   0.047


------------------------ 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    0.44: real time    0.44
    STRESS:  cpu time    1.33: real time    1.33
    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  3158.96112  3158.96112  3158.96112
  Ewald  -16843.93674-16853.90555-15844.58123    17.79388     1.82250   -87.35655
  Hartree  5617.09413  5609.95535  6062.86781     9.39952    -2.27084   -25.33740
  E(xc)   -4053.19263 -4053.29199 -4048.51807     0.05514    -0.01620    -0.28178
  Local   -2036.55630 -2022.77783 -3398.92146   -26.14055    -1.11573    95.57829
  n-local -2180.36752 -2180.90347 -2195.66646    -0.15805     0.50485    -0.44444
  augment  1164.06625  1164.31833  1164.03356    -0.00769     0.09605     1.09006
  Kinetic 15127.52317 15133.60859 15056.06284    -0.31511     0.72916    18.32279
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total     -46.40851   -44.03546   -45.76189     0.62713    -0.25022     1.57098
  in kB     -45.38163   -43.06109   -44.74931     0.61325    -0.24468     1.53622
  external pressure =      -44.40 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
 -----------------------------------------------------------------------------------------------
   0.875E+02 -.197E+00 0.102E+03   -.104E+03 0.105E+02 -.129E+03   0.168E+02 -.103E+02 0.269E+02   0.119E-03 0.819E-04 -.302E-03
   0.832E+02 -.220E+01 0.915E+02   -.984E+02 0.135E+02 -.119E+03   0.152E+02 -.113E+02 0.277E+02   0.560E-04 -.979E-04 -.265E-03
   0.933E+02 0.627E+01 0.113E+03   -.111E+03 0.327E+01 -.140E+03   0.172E+02 -.954E+01 0.271E+02   0.148E-03 0.639E-04 0.262E-03
   -.933E+02 -.628E+01 -.113E+03   0.111E+03 -.327E+01 0.140E+03   -.172E+02 0.955E+01 -.271E+02   -.151E-03 -.743E-04 -.267E-03
   -.832E+02 0.219E+01 -.915E+02   0.984E+02 -.135E+02 0.119E+03   -.152E+02 0.113E+02 -.277E+02   -.571E-04 0.101E-03 0.269E-03
   -.875E+02 0.202E+00 -.102E+03   0.104E+03 -.105E+02 0.129E+03   -.168E+02 0.103E+02 -.269E+02   -.117E-03 -.821E-04 0.300E-03
   -.445E+02 0.752E+02 0.997E+02   0.448E+02 -.950E+02 -.127E+03   -.244E+00 0.199E+02 0.272E+02   -.278E-04 0.144E-03 -.505E-05
   -.403E+02 0.756E+02 0.925E+02   0.386E+02 -.949E+02 -.120E+03   0.167E+01 0.194E+02 0.275E+02   -.429E-04 0.382E-04 -.253E-03
   -.516E+02 0.786E+02 0.110E+03   0.532E+02 -.989E+02 -.136E+03   -.163E+01 0.204E+02 0.266E+02   -.450E-04 0.132E-04 0.472E-03
   0.516E+02 -.786E+02 -.110E+03   -.532E+02 0.989E+02 0.136E+03   0.162E+01 -.204E+02 -.266E+02   0.541E-04 -.161E-04 -.479E-03
   0.403E+02 -.756E+02 -.925E+02   -.386E+02 0.949E+02 0.120E+03   -.167E+01 -.194E+02 -.275E+02   0.483E-04 -.322E-04 0.258E-03
   0.445E+02 -.752E+02 -.998E+02   -.448E+02 0.950E+02 0.127E+03   0.248E+00 -.199E+02 -.272E+02   0.294E-04 -.139E-03 0.434E-05
   -.422E+02 -.782E+02 0.997E+02   0.592E+02 0.874E+02 -.127E+03   -.170E+02 -.913E+01 0.277E+02   0.161E-03 -.145E-03 -.952E-04
   -.425E+02 -.718E+02 0.931E+02   0.596E+02 0.797E+02 -.121E+03   -.171E+02 -.792E+01 0.278E+02   0.104E-03 0.293E-04 -.241E-03
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   -.290E+02 0.315E+02 0.408E+01   0.277E+02 -.321E+02 -.389E+01   0.119E+01 0.597E+00 -.149E+00   -.348E-03 0.110E-03 0.443E-03
   -.933E+00 -.492E-02 0.721E+02   0.108E+01 0.485E-01 -.800E+02   -.145E+00 -.359E-01 0.784E+01   0.195E-04 -.159E-04 -.867E-04
   -.204E+00 0.135E+00 -.706E+02   0.218E+00 -.150E+00 0.785E+02   -.122E-01 0.137E-01 -.789E+01   -.763E-05 0.865E-05 0.496E-04
   0.199E+02 0.247E+01 -.662E+02   -.228E+02 -.286E+01 0.734E+02   0.286E+01 0.409E+00 -.723E+01   -.544E-05 0.787E-05 0.120E-04
   -.198E+02 -.246E+01 0.662E+02   0.227E+02 0.285E+01 -.734E+02   -.284E+01 -.407E+00 0.723E+01   0.533E-05 -.705E-05 -.139E-04
   0.203E+00 -.134E+00 0.706E+02   -.216E+00 0.148E+00 -.785E+02   0.118E-01 -.137E-01 0.789E+01   0.770E-05 -.797E-05 -.498E-04
   0.944E+00 0.792E-02 -.721E+02   -.109E+01 -.518E-01 0.800E+02   0.147E+00 0.362E-01 -.784E+01   -.187E-04 0.171E-04 0.858E-04
 -----------------------------------------------------------------------------------------------
   0.477E-01 0.874E-02 -.950E-03   -.652E-12 0.173E-12 -.199E-12   -.474E-01 -.846E-02 0.446E-03   0.279E-04 -.242E-04 -.170E-04
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      2.85888      0.71456      0.47309        -0.045269      0.006957     -0.000033
      2.95740      0.75218      7.35079        -0.004933      0.000613     -0.004484
      2.86016      0.69561     14.30761        -0.023008     -0.000126     -0.023410
      1.91710      7.57667      6.42702         0.022748      0.000435      0.024973
      1.82053      7.52038     13.38377         0.005008     -0.000372      0.003630
      1.91873      7.55799     20.26134         0.045524     -0.007077      0.000674
      7.53683      2.11812      0.47105        -0.011668      0.037110      0.023703
      7.44293      2.16248      7.36982         0.004148      0.005183     -0.005294
      7.58847      2.09907     14.32060        -0.011362      0.035867      0.018443
     -2.81076      6.17344      6.41398         0.010490     -0.035750     -0.017748
     -2.66526      6.11001     13.36473        -0.003968     -0.005332      0.005521
     -2.75975      6.15438     20.26344         0.011540     -0.037700     -0.024032
      3.93589      5.39587      0.46021        -0.003079      0.023420      0.001787
      3.93251      5.34694      7.36319         0.007565     -0.001333     -0.004856
      3.93587      5.46384     14.30400        -0.002352      0.000107     -0.000366
      0.84180      2.80840      6.43050         0.002646      0.000180      0.000311
      0.84521      2.92548     13.37144        -0.007903      0.001476      0.004547
      0.84136      2.87658     20.27435         0.003672     -0.023260     -0.003106
      1.87609      7.56272      3.92109        -0.001288     -0.014793      0.012345
      2.00028      7.63175     10.89199        -0.006484      0.001256     -0.008406
      1.90322      7.57220     17.75555         0.008763     -0.007477     -0.018355
      2.87366      0.69996      2.97886        -0.007977      0.007120      0.017628
      2.77728      0.64057      9.84245         0.006196     -0.000907      0.009868
      2.90165      0.70972     16.81366         0.000918      0.015493     -0.013607
     -2.67206      6.09614      3.91849        -0.010939      0.012197     -0.019658
     -2.77405      6.15775     10.86610        -0.000118      0.000993      0.007617
     -2.74788      6.15240     17.76140         0.004144     -0.039903      0.001384
      7.52506      2.12014      2.97316        -0.004006      0.040045     -0.002245
      7.55201      2.11467      9.86842         0.000259     -0.001539     -0.006732
      7.44950      2.17631     16.81613         0.010370     -0.011820      0.018109
      0.80741      2.88013      3.93215         0.015837      0.003572      0.002410
      0.81960      2.75845     10.87417         0.003662     -0.005776      0.002409
      0.82204      2.79113     17.76760        -0.002600     -0.034975      0.008338
      3.95539      5.48127      2.96692         0.002755      0.034998     -0.007668
      3.95812      5.51413      9.86042        -0.003475      0.006252     -0.001639
      3.96998      5.39212     16.80238        -0.015841     -0.003928     -0.003325
     -0.85640      4.03603      1.72706         0.017567     -0.016015      0.009261
     -0.83875      4.01985      8.61916         0.002340     -0.001915      0.002749
     -0.85488      4.04521     15.56544        -0.003186     -0.010332     -0.012952
      5.63241      4.22718      5.16926         0.004642      0.012073      0.012937
      5.61656      4.25261     12.11532        -0.001889      0.002143     -0.002508
      5.63381      4.23629     19.00744        -0.017574      0.015931     -0.009623
      1.70565      5.50420      1.73633         0.016332      0.001724     -0.001278
      1.70979      5.53312      8.64454         0.008079      0.000424     -0.004589
      1.71225      5.51945     15.57540         0.013489     -0.021894     -0.023946
      3.06530      2.75286      5.15891        -0.014343      0.022243      0.024496
      3.06790      2.73927     12.09006        -0.007970     -0.000474      0.004670
      3.07169      2.76836     18.99831        -0.015188     -0.002335      0.000937
     -0.88048      6.98698      1.71205        -0.004912     -0.016475      0.015421
     -0.87556      6.98302      8.60682         0.005115      0.005434      0.002695
     -0.85249      6.99428     15.54567        -0.011398      0.001175      0.025713
      5.62999      1.27819      5.18888         0.011398     -0.002515     -0.025399
      5.65321      1.28940     12.12769        -0.004562     -0.005660     -0.002642
      5.65789      1.28544     19.02241         0.004843      0.016942     -0.015263
      5.02362      1.01471      1.71485         0.037756      0.029742     -0.008063
      5.02398      1.01558      8.73412        -0.002844     -0.000455      0.004297
      5.03290      1.03322     15.53492         0.004359      0.024838     -0.025078
     -0.25542      7.23914      5.19939        -0.003842     -0.023159      0.025067
     -0.24623      7.25682     12.00067         0.003131      0.000200     -0.004342
     -0.24636      7.25781     19.02008        -0.038129     -0.030619      0.008408
      6.14575      3.80746      1.71578        -0.000003     -0.024313      0.019926
      6.15195      3.85367      8.69182        -0.001725     -0.000916     -0.001371
      6.14442      3.82897     15.47108         0.006292      0.002839      0.023631
     -1.36684      4.44355      5.26345        -0.006597     -0.003723     -0.023749
     -1.37411      4.41876     12.04287         0.000994      0.001474      0.001676
     -1.36835      4.46519     19.01875        -0.000422      0.024333     -0.020265
      3.17552      3.40542      1.77726        -0.023834     -0.004721     -0.010188
      3.14537      3.40458      8.73088        -0.009914     -0.002837     -0.000321
      3.15756      3.40017     15.52912        -0.019183     -0.024119     -0.006289
      1.61991      4.87214      5.20527         0.019596      0.023593      0.006590
      1.63244      4.86791     12.00385         0.009374      0.002301      0.000383
      1.60179      4.86699     18.95733         0.023635      0.005757      0.009959
      0.04276      0.00060      1.62135         0.016961     -0.004101      0.014558
      9.54433      0.00390      8.26712         0.010076     -0.003717     -0.004954
     -4.77169      8.26679     15.79327        -0.001002      0.001949      0.018565
     -0.00301      0.00559      4.94151         0.001047     -0.002233     -0.017204
     -4.76663      8.26857     12.46729        -0.010122      0.003745      0.005440
     -0.04185     -0.00052     19.11304        -0.016668      0.003958     -0.014488
      1.20544      2.13509      1.77057         0.003646      0.001837      0.007214
      1.18163      2.04501      8.64587         0.006759     -0.003898      0.002240
      1.19398      2.07130     15.54012         0.007514     -0.004061     -0.001023
      3.58346      6.20106      5.19451        -0.007458      0.004038      0.000755
      3.59608      6.22747     12.08869        -0.006692      0.003720     -0.002180
      3.57196      6.13704     18.96384        -0.003960     -0.001713     -0.006960
      7.17797     -0.00100      1.74285         0.005743     -0.014114     -0.045511
      7.18636      0.00760      8.65177        -0.002409     -0.005657     -0.006653
      2.38720      8.26995     15.54391        -0.018336     -0.009427      0.021508
      2.39033      0.00257      5.19065         0.018310      0.009166     -0.021097
     -2.40861      8.26484     12.08279         0.002438      0.005799      0.006327
      2.37524      0.00104     18.99179        -0.005603      0.013870      0.045990
     -3.55601      6.15578      1.75629        -0.015516     -0.013084      0.015247
      5.95145      6.23248      8.64386        -0.000843      0.001881      0.008780
     -3.57075      6.19073     15.53865        -0.011669      0.021342     -0.020819
      8.34824      2.08169      5.19588         0.011583     -0.020966      0.020895
     -1.17371      2.04002     12.09072         0.000858     -0.002028     -0.009022
     -1.21887      2.11696     18.97826         0.015604      0.012717     -0.015182
      0.02754      5.52121      6.92713         0.000359     -0.003072     -0.000318
      0.02052      5.51555     13.81183        -0.009056      0.006099     -0.000872
      0.02772      5.51926      0.00882        -0.041644     -0.011693     -0.004561
      4.75706      2.75679      6.92274         0.009139     -0.005882      0.001324
      4.75018      2.75131     13.80738        -0.000541      0.002972      0.000211
      4.74966      2.75310     20.72577         0.041562      0.011696      0.004735
      4.79183      2.72916      3.47360        -0.012691     -0.011545     -0.010908
      4.80171      2.76603     10.40376        -0.003285     -0.003710     -0.001286
      4.79629      2.74933     17.27647         0.014273      0.008532     -0.013218
     -0.01894      5.52297      3.45805        -0.014237     -0.008592      0.013375
     -0.02391      5.50643     10.33084         0.003095      0.003718      0.000913
     -0.01423      5.54350     17.26097         0.012708      0.011785      0.010806
      3.66265      0.24662      1.72051         0.018824      0.015158     -0.003403
      3.66894      0.24438      8.63466         0.001513      0.002037      0.007226
      3.68035      0.25179     15.55115        -0.014369     -0.006858     -0.014717
      1.09711      8.02065      5.18341         0.014624      0.005903      0.014154
      1.10883      8.02804     12.09993        -0.002016     -0.001544     -0.007943
      1.11465      8.02579     19.01408        -0.019053     -0.014684      0.002499
      7.50802      3.04053      1.71892        -0.003358      0.001083     -0.013965
      7.49611      3.05942      8.63548        -0.000482      0.002165     -0.000656
      7.50228      3.05881     15.53840         0.015237      0.002940      0.015531
     -2.72474      5.21368      5.19620        -0.015030     -0.004477     -0.014817
     -2.71828      5.21305     12.09909         0.000168     -0.002754     -0.000660
     -2.73074      5.23194     19.01557         0.003361     -0.000250      0.015756
      3.16034      4.96859      1.73567         0.020390     -0.019062     -0.041171
      3.15336      4.96487      8.65030        -0.000180     -0.001176      0.000887
      3.15688      4.96182     15.55014         0.007654      0.001198      0.005545
      1.62064      3.31045      5.18428        -0.007472     -0.000578     -0.005233
      1.62437      3.30762     12.08436         0.000386      0.000532     -0.001587
      1.61700      3.30384     18.99890        -0.021455      0.018745      0.041914
      0.01472      0.01023      3.96138         0.004603      0.007626      0.016184
     -4.76475      8.26670     13.44552         0.001008     -0.000974     -0.004191
      9.15738     -0.05273     20.02266        -0.032943      0.017408      0.007370
      0.39436      0.05252      0.71120         0.032887     -0.017048     -0.007286
      9.54250      0.00577      7.28889        -0.001110      0.000988      0.003838
     -4.78961      8.26211     16.77343        -0.004530     -0.007607     -0.017588
 -----------------------------------------------------------------------------------
    total drift:                                0.000304      0.000263     -0.000521


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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -934.60499430 eV

  energy  without entropy=     -934.60499430  energy(sigma->0) =     -934.60499430
 
 d Force = 0.2687084E-02[ 0.214E-02, 0.324E-02]  d Energy = 0.2716630E-02-0.295E-04
 d Force =-0.7344843E+00[-0.740E+00,-0.729E+00]  d Ewald  =-0.7344884E+00 0.406E-05


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


    POTLOK:  cpu time    0.04: real time    0.04


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


 stress matrix after NEB project (eV)
    -46.40851      0.62713      1.57098
      0.62713    -44.03546     -0.25022
      1.57098     -0.25022    -45.76189
  FORCES: max atom, RMS     0.050681    0.024342
  FORCE total and by dimension    0.279673    0.045990
  Stress total and by dimension   78.694786   46.408512
 Conjugate gradient step on ions:
 trial-energy change:   -0.002717  1 .order   -0.002687   -0.003239   -0.002135
  (g-gl).g = 0.243E-02      g.g   = 0.261E-02  gl.gl    = 0.326E-02
 g(Force)  = 0.261E-02   g(Stress)= 0.000E+00 ortho     = 0.885E-04
 gamma     =   0.74570
 trial     =   1.20959
 opt step  =   2.89895  (harmonic =   3.54915) maximal distance =0.01106320
 next E    =  -934.606566   (d E  =  -0.00429)


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


    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   :      61330.71 KBytes
  max/ min on nodes  :       5750.41       4786.09

    ORTHCH:  cpu time    0.24: real time    0.24
     LOOP+:  cpu time   14.08: real time   14.15


----------------------------------------- Iteration   27(   1)  ---------------------------------------


    POTLOK:  cpu time    0.03: real time    0.03
    SETDIJ:  cpu time    0.01: real time    0.01
     EDDAV:  cpu time    1.74: real time    1.74
       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    1.82: real time    1.83

 eigenvalue-minimisations  :  4176
 total energy-change (2. order) : 0.5382524E-02  (-0.3461783E+00)
 number of electron     863.9999946 magnetization 
 augmentation part      122.8622069 magnetization 

 Broyden mixing:
  rms(total) = 0.37386E-01    rms(broyden)= 0.37187E-01
  rms(prec ) = 0.38161E-01
  weight for this iteration     100.00

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      3158.96111844
  Ewald energy   TEWEN  =    -49540.91209474
  -Hartree energ DENC   =    -17290.60284970
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      3631.61386844
  PAW double counting   =    101757.69914963  -101753.94091389
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -8040.10417377
  atomic energy  EATOM  =     67142.68628395
  ---------------------------------------------------
  free energy    TOTEN  =      -934.59961165 eV

  energy without entropy =     -934.59961165  energy(sigma->0) =     -934.59961165


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




----------------------------------------- Iteration   27(   2)  ---------------------------------------


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

 eigenvalue-minimisations  :  4176
 total energy-change (2. order) :-0.8174196E-02  (-0.9281820E-02)
 number of electron     863.9999946 magnetization 
 augmentation part      122.8621299 magnetization 

 Broyden mixing:
  rms(total) = 0.15480E-01    rms(broyden)= 0.15418E-01
  rms(prec ) = 0.16241E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.9783
  0.9783

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      3158.96111844
  Ewald energy   TEWEN  =    -49540.91209474
  -Hartree energ DENC   =    -17290.63456066
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      3631.61848993
  PAW double counting   =    101768.12792064  -101764.37653485
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -8040.07840855
  atomic energy  EATOM  =     67142.68628395
  ---------------------------------------------------
  free energy    TOTEN  =      -934.60778585 eV

  energy without entropy =     -934.60778585  energy(sigma->0) =     -934.60778585


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




----------------------------------------- Iteration   27(   3)  ---------------------------------------


    POTLOK:  cpu time    0.03: real time    0.03
    SETDIJ:  cpu time    0.01: real time    0.01
    EDDIAG:  cpu time    0.34: real time    0.34
  RMM-DIIS:  cpu time    0.89: real time    0.90
    ORTHCH:  cpu time    0.15: real time    0.15
       DOS:  cpu time    0.01: real time    0.01
    CHARGE:  cpu time    0.05: real time    0.05
    MIXING:  cpu time    0.00: real time    0.00
    --------------------------------------------
      LOOP:  cpu time    1.48: real time    1.50

 eigenvalue-minimisations  :  5123
 total energy-change (2. order) : 0.6219468E-03  (-0.2924204E-03)
 number of electron     863.9999946 magnetization 
 augmentation part      122.8618199 magnetization 

 Broyden mixing:
  rms(total) = 0.96625E-02    rms(broyden)= 0.96539E-02
  rms(prec ) = 0.10193E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.6610
  1.0506  2.2713

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      3158.96111844
  Ewald energy   TEWEN  =    -49540.91209474
  -Hartree energ DENC   =    -17290.69089923
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      3631.62307341
  PAW double counting   =    101769.91212910  -101766.16436846
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -8040.02240637
  atomic energy  EATOM  =     67142.68628395
  ---------------------------------------------------
  free energy    TOTEN  =      -934.60716390 eV

  energy without entropy =     -934.60716390  energy(sigma->0) =     -934.60716390


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




----------------------------------------- Iteration   27(   4)  ---------------------------------------


    POTLOK:  cpu time    0.06: real time    0.05
    SETDIJ:  cpu time    0.01: real time    0.01
    EDDIAG:  cpu time    0.61: real time    0.62
  RMM-DIIS:  cpu time    0.78: real time    0.79
    ORTHCH:  cpu time    0.13: real time    0.14
       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    1.64: real time    1.67

 eigenvalue-minimisations  :  4411
 total energy-change (2. order) : 0.1488497E-03  (-0.1488151E-03)
 number of electron     863.9999946 magnetization 
 augmentation part      122.8616221 magnetization 

 Broyden mixing:
  rms(total) = 0.29194E-02    rms(broyden)= 0.29155E-02
  rms(prec ) = 0.30857E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.3456
  2.2680  0.9021  0.8666

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      3158.96111844
  Ewald energy   TEWEN  =    -49540.91209474
  -Hartree energ DENC   =    -17290.70987056
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      3631.62512459
  PAW double counting   =    101772.31794912  -101768.57293954
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -8040.00258632
  atomic energy  EATOM  =     67142.68628395
  ---------------------------------------------------
  free energy    TOTEN  =      -934.60701505 eV

  energy without entropy =     -934.60701505  energy(sigma->0) =     -934.60701505


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




----------------------------------------- Iteration   27(   5)  ---------------------------------------


    POTLOK:  cpu time    0.06: real time    0.06
    SETDIJ:  cpu time    0.01: real time    0.01
    EDDIAG:  cpu time    0.42: real time    0.43
  RMM-DIIS:  cpu time    1.26: real time    1.27
    ORTHCH:  cpu time    0.14: real time    0.14
       DOS:  cpu time    0.00: real time    0.00
    CHARGE:  cpu time    0.05: real time    0.05
    MIXING:  cpu time    0.00: real time    0.01
    --------------------------------------------
      LOOP:  cpu time    1.94: real time    1.97

 eigenvalue-minimisations  :  7005
 total energy-change (2. order) : 0.2379730E-04  (-0.1292358E-04)
 number of electron     863.9999946 magnetization 
 augmentation part      122.8615428 magnetization 

 Broyden mixing:
  rms(total) = 0.17379E-02    rms(broyden)= 0.17375E-02
  rms(prec ) = 0.18292E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.4471
  2.2624  0.8628  1.3316  1.3316

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      3158.96111844
  Ewald energy   TEWEN  =    -49540.91209474
  -Hartree energ DENC   =    -17290.70007157
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      3631.62459764
  PAW double counting   =    101772.49601801  -101768.75045886
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -8040.01238412
  atomic energy  EATOM  =     67142.68628395
  ---------------------------------------------------
  free energy    TOTEN  =      -934.60699125 eV

  energy without entropy =     -934.60699125  energy(sigma->0) =     -934.60699125


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




----------------------------------------- Iteration   27(   6)  ---------------------------------------


    POTLOK:  cpu time    0.04: real time    0.04
    SETDIJ:  cpu time    0.02: real time    0.02
    EDDIAG:  cpu time    0.45: real time    0.46
  RMM-DIIS:  cpu time    1.14: real time    1.16
    ORTHCH:  cpu time    0.15: real time    0.15
       DOS:  cpu time    0.01: real time    0.01
    CHARGE:  cpu time    0.04: real time    0.04
    MIXING:  cpu time    0.00: real time    0.00
    --------------------------------------------
      LOOP:  cpu time    1.85: real time    1.89

 eigenvalue-minimisations  :  6256
 total energy-change (2. order) :-0.1571796E-05  (-0.9373378E-05)
 number of electron     863.9999946 magnetization 
 augmentation part      122.8614814 magnetization 

 Broyden mixing:
  rms(total) = 0.85944E-03    rms(broyden)= 0.85838E-03
  rms(prec ) = 0.92047E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.3894
  2.4094  1.0512  1.0512  1.2176  1.2176

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      3158.96111844
  Ewald energy   TEWEN  =    -49540.91209474
  -Hartree energ DENC   =    -17290.68795267
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      3631.62395481
  PAW double counting   =    101772.78730665  -101769.03996132
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -8040.02564795
  atomic energy  EATOM  =     67142.68628395
  ---------------------------------------------------
  free energy    TOTEN  =      -934.60699283 eV

  energy without entropy =     -934.60699283  energy(sigma->0) =     -934.60699283


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




----------------------------------------- Iteration   27(   7)  ---------------------------------------


    POTLOK:  cpu time    0.03: real time    0.03
    SETDIJ:  cpu time    0.02: real time    0.02
    EDDIAG:  cpu time    0.50: real time    0.51
  RMM-DIIS:  cpu time    1.12: real time    1.15
    ORTHCH:  cpu time    0.14: real time    0.15
       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    1.87: real time    1.92

 eigenvalue-minimisations  :  6110
 total energy-change (2. order) : 0.1880690E-06  (-0.2698689E-05)
 number of electron     863.9999946 magnetization 
 augmentation part      122.8614416 magnetization 

 Broyden mixing:
  rms(total) = 0.41348E-03    rms(broyden)= 0.41323E-03
  rms(prec ) = 0.43588E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.4439
  2.6198  2.0465  1.0303  1.0303  0.9826  0.9537

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      3158.96111844
  Ewald energy   TEWEN  =    -49540.91209474
  -Hartree energ DENC   =    -17290.69048496
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      3631.62413631
  PAW double counting   =    101772.79252962  -101769.04506309
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -8040.02341818
  atomic energy  EATOM  =     67142.68628395
  ---------------------------------------------------
  free energy    TOTEN  =      -934.60699264 eV

  energy without entropy =     -934.60699264  energy(sigma->0) =     -934.60699264


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




----------------------------------------- Iteration   27(   8)  ---------------------------------------


    POTLOK:  cpu time    0.04: real time    0.04
    SETDIJ:  cpu time    0.02: real time    0.02
    EDDIAG:  cpu time    0.48: real time    0.49
  RMM-DIIS:  cpu time    0.71: real time    0.71
    ORTHCH:  cpu time    0.14: real time    0.14
       DOS:  cpu time    0.01: real time    0.00
    --------------------------------------------
      LOOP:  cpu time    1.40: real time    1.41

 eigenvalue-minimisations  :  3648
 total energy-change (2. order) :-0.5112088E-06  (-0.7101320E-06)
 number of electron     863.9999946 magnetization 
 augmentation part      122.8614416 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      3158.96111844
  Ewald energy   TEWEN  =    -49540.91209474
  -Hartree energ DENC   =    -17290.68892595
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      3631.62409120
  PAW double counting   =    101772.84121423  -101769.09267697
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -8040.02600332
  atomic energy  EATOM  =     67142.68628395
  ---------------------------------------------------
  free energy    TOTEN  =      -934.60699315 eV

  energy without entropy =     -934.60699315  energy(sigma->0) =     -934.60699315


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




 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 -71.5179       2 -71.4685       3 -71.4863       4 -71.4868       5 -71.4693
       6 -71.5183       7 -71.5006       8 -71.4661       9 -71.4893      10 -71.4892
      11 -71.4669      12 -71.5012      13 -71.4970      14 -71.4563      15 -71.4916
      16 -71.4916      17 -71.4570      18 -71.4979      19 -71.4706      20 -71.4752
      21 -71.4705      22 -71.4700      23 -71.4749      24 -71.4707      25 -71.4920
      26 -71.4912      27 -71.5446      28 -71.5439      29 -71.4910      30 -71.4918
      31 -71.5137      32 -71.4917      33 -71.5302      34 -71.5291      35 -71.4917
      36 -71.5133      37 -71.7472      38 -71.7246      39 -71.7002      40 -71.6990
      41 -71.7242      42 -71.7454      43 -71.7475      44 -71.7283      45 -71.7056
      46 -71.7043      47 -71.7276      48 -71.7464      49 -71.7135      50 -71.7225
      51 -71.7135      52 -71.7125      53 -71.7221      54 -71.7122      55 -71.6845
      56 -71.6914      57 -71.6915      58 -71.6916      59 -71.6919      60 -71.6850
      61 -71.7549      62 -71.6946      63 -71.6980      64 -71.6982      65 -71.6954
      66 -71.7563      67 -71.7457      68 -71.6878      69 -71.6953      70 -71.6955
      71 -71.6882      72 -71.7467      73 -71.3396      74 -71.0862      75 -71.1463
      76 -71.1461      77 -71.0866      78 -71.3403      79 -44.6729      80 -44.5836
      81 -44.6253      82 -44.6251      83 -44.5836      84 -44.6733      85 -44.6805
      86 -44.6006      87 -44.6029      88 -44.6024      89 -44.6006      90 -44.6813
      91 -44.6304      92 -44.5852      93 -44.6266      94 -44.6264      95 -44.5853
      96 -44.6305      97 -44.7896      98 -44.9530      99 -44.8863     100 -44.9524
     101 -44.7891     102 -44.8851     103 -44.8390     104 -44.8598     105 -44.9028
     106 -44.9036     107 -44.8606     108 -44.8403     109 -86.5408     110 -86.5365
     111 -86.5343     112 -86.5342     113 -86.5369     114 -86.5406     115 -86.5861
     116 -86.5396     117 -86.5412     118 -86.5411     119 -86.5400     120 -86.5864
     121 -86.5747     122 -86.5385     123 -86.5453     124 -86.5452     125 -86.5388
     126 -86.5751     127 -35.8069     128 -35.7643     129 -36.2864     130 -36.2822
     131 -35.7633     132 -35.8057
 
 
 
 E-fermi :   2.0552     XC(G=0): -10.0060     alpha+bet :-11.5698


 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -36.0597      2.00000
      2     -36.0591      2.00000
      3     -36.0193      2.00000
      4     -36.0183      2.00000
      5     -36.0001      2.00000
      6     -35.9989      2.00000
      7     -35.9819      2.00000
      8     -35.9812      2.00000
      9     -35.9580      2.00000
     10     -35.9568      2.00000
     11     -35.9120      2.00000
     12     -35.9115      2.00000
     13     -35.8031      2.00000
     14     -35.8020      2.00000
     15     -35.8007      2.00000
     16     -35.7997      2.00000
     17     -35.7587      2.00000
     18     -35.7586      2.00000
     19     -35.7505      2.00000
     20     -35.7503      2.00000
     21     -35.7478      2.00000
     22     -35.7475      2.00000
     23     -35.7273      2.00000
     24     -35.7268      2.00000
     25     -35.7237      2.00000
     26     -35.7232      2.00000
     27     -35.7095      2.00000
     28     -35.7087      2.00000
     29     -35.7074      2.00000
     30     -35.7061      2.00000
     31     -18.3226      2.00000
     32     -18.2995      2.00000
     33     -18.2935      2.00000
     34     -18.2866      2.00000
     35     -18.2701      2.00000
     36     -18.2584      2.00000
     37     -18.2546      2.00000
     38     -18.2480      2.00000
     39     -18.2473      2.00000
     40     -18.2242      2.00000
     41     -18.2200      2.00000
     42     -18.1693      2.00000
     43     -18.1688      2.00000
     44     -18.1601      2.00000
     45     -18.1507      2.00000
     46     -18.1495      2.00000
     47     -18.0733      2.00000
     48     -18.0630      2.00000
     49     -17.5646      2.00000
     50     -17.4508      2.00000
     51     -17.4452      2.00000
     52     -17.3026      2.00000
     53     -17.2950      2.00000
     54     -17.2722      2.00000
     55     -17.2475      2.00000
     56     -17.2439      2.00000
     57     -17.2352      2.00000
     58     -17.2330      2.00000
     59     -17.2303      2.00000
     60     -17.2265      2.00000
     61     -17.2138      2.00000
     62     -17.1859      2.00000
     63     -17.1854      2.00000
     64     -17.1809      2.00000
     65     -17.1772      2.00000
     66     -17.1728      2.00000
     67     -17.1621      2.00000
     68     -17.1467      2.00000
     69     -17.1293      2.00000
     70     -17.1116      2.00000
     71     -17.1084      2.00000
     72     -17.1042      2.00000
     73     -17.0884      2.00000
     74     -17.0879      2.00000
     75     -17.0791      2.00000
     76     -17.0788      2.00000
     77     -17.0747      2.00000
     78     -17.0739      2.00000
     79     -17.0690      2.00000
     80     -17.0554      2.00000
     81     -17.0530      2.00000
     82     -17.0447      2.00000
     83     -17.0441      2.00000
     84     -17.0377      2.00000
     85     -17.0374      2.00000
     86     -17.0310      2.00000
     87     -17.0283      2.00000
     88     -17.0062      2.00000
     89     -16.9914      2.00000
     90     -16.9649      2.00000
     91     -16.9610      2.00000
     92     -16.9494      2.00000
     93     -16.9348      2.00000
     94     -16.9310      2.00000
     95     -16.9259      2.00000
     96     -16.9256      2.00000
     97     -16.9103      2.00000
     98     -16.8970      2.00000
     99     -16.8921      2.00000
    100     -16.8879      2.00000
    101     -16.8855      2.00000
    102     -16.8814      2.00000
    103     -16.8799      2.00000
    104     -16.8738      2.00000
    105     -16.8725      2.00000
    106     -16.8646      2.00000
    107     -16.8633      2.00000
    108     -16.8617      2.00000
    109     -16.8559      2.00000
    110     -16.8539      2.00000
    111     -16.8487      2.00000
    112     -16.8442      2.00000
    113     -16.8433      2.00000
    114     -16.8373      2.00000
    115     -16.8353      2.00000
    116     -16.8044      2.00000
    117     -16.8006      2.00000
    118     -16.7892      2.00000
    119     -16.7818      2.00000
    120     -16.7742      2.00000
    121     -16.7685      2.00000
    122     -16.7370      2.00000
    123     -16.7310      2.00000
    124     -16.7004      2.00000
    125     -16.6974      2.00000
    126     -16.6954      2.00000
    127     -16.6850      2.00000
    128     -16.6823      2.00000
    129     -16.6805      2.00000
    130     -16.6753      2.00000
    131     -16.6442      2.00000
    132     -16.6420      2.00000
    133     -16.6382      2.00000
    134     -16.6343      2.00000
    135     -16.6132      2.00000
    136     -16.6117      2.00000
    137     -16.5930      2.00000
    138     -16.5907      2.00000
    139     -15.5860      2.00000
    140     -15.4439      2.00000
    141     -15.4398      2.00000
    142     -15.4368      2.00000
    143     -15.4233      2.00000
    144     -15.3864      2.00000
    145     -15.3811      2.00000
    146     -15.3773      2.00000
    147     -15.3746      2.00000
    148     -15.3608      2.00000
    149     -15.3528      2.00000
    150     -15.3498      2.00000
    151     -15.3210      2.00000
    152     -15.3180      2.00000
    153     -15.3174      2.00000
    154     -15.3052      2.00000
    155     -15.2642      2.00000
    156     -15.2423      2.00000
    157     -15.2389      2.00000
    158     -15.2324      2.00000
    159     -15.2300      2.00000
    160     -15.2247      2.00000
    161     -15.2242      2.00000
    162     -15.2062      2.00000
    163     -15.2027      2.00000
    164     -15.1910      2.00000
    165     -15.1899      2.00000
    166     -15.1874      2.00000
    167     -15.1853      2.00000
    168     -15.1781      2.00000
    169     -15.1722      2.00000
    170     -15.1700      2.00000
    171     -15.1682      2.00000
    172     -15.1599      2.00000
    173     -15.1454      2.00000
    174     -15.1379      2.00000
    175     -15.1108      2.00000
    176     -15.1022      2.00000
    177     -15.0922      2.00000
    178     -15.0868      2.00000
    179     -15.0858      2.00000
    180     -15.0836      2.00000
    181     -15.0770      2.00000
    182     -15.0583      2.00000
    183     -15.0527      2.00000
    184     -15.0396      2.00000
    185     -15.0394      2.00000
    186     -15.0378      2.00000
    187     -15.0327      2.00000
    188     -15.0220      2.00000
    189     -15.0104      2.00000
    190     -14.9786      2.00000
    191     -14.9516      2.00000
    192     -14.9477      2.00000
    193     -14.9311      2.00000
    194     -14.8279      2.00000
    195     -14.7444      2.00000
    196     -14.7257      2.00000
    197     -14.6529      2.00000
    198     -14.6397      2.00000
    199      -5.3275      2.00000
    200      -5.1820      2.00000
    201      -5.1763      2.00000
    202      -5.0046      2.00000
    203      -4.9926      2.00000
    204      -4.9343      2.00000
    205      -4.9257      2.00000
    206      -4.9133      2.00000
    207      -4.9053      2.00000
    208      -4.9006      2.00000
    209      -4.8933      2.00000
    210      -4.8590      2.00000
    211      -4.8406      2.00000
    212      -4.8251      2.00000
    213      -4.8200      2.00000
    214      -4.8193      2.00000
    215      -4.8149      2.00000
    216      -4.8148      2.00000
    217      -3.3350      2.00000
    218      -3.1338      2.00000
    219      -3.0840      2.00000
    220      -3.0720      2.00000
    221      -3.0339      2.00000
    222      -3.0236      2.00000
    223      -3.0179      2.00000
    224      -3.0150      2.00000
    225      -3.0023      2.00000
    226      -2.9937      2.00000
    227      -2.9930      2.00000
    228      -2.9817      2.00000
    229      -2.9773      2.00000
    230      -2.9722      2.00000
    231      -2.9653      2.00000
    232      -2.9330      2.00000
    233      -2.9290      2.00000
    234      -2.9265      2.00000
    235      -2.8674      2.00000
    236      -2.8437      2.00000
    237      -2.8176      2.00000
    238      -2.7808      2.00000
    239      -2.7710      2.00000
    240      -2.7507      2.00000
    241      -2.7488      2.00000
    242      -2.7160      2.00000
    243      -2.6911      2.00000
    244      -2.6560      2.00000
    245      -2.6514      2.00000
    246      -2.6414      2.00000
    247      -2.6407      2.00000
    248      -2.6305      2.00000
    249      -2.6118      2.00000
    250      -2.6012      2.00000
    251      -2.5729      2.00000
    252      -2.5566      2.00000
    253      -2.5515      2.00000
    254      -2.5504      2.00000
    255      -2.5428      2.00000
    256      -2.5417      2.00000
    257      -2.4797      2.00000
    258      -2.4789      2.00000
    259      -2.4724      2.00000
    260      -2.4638      2.00000
    261      -2.4610      2.00000
    262      -2.4556      2.00000
    263      -2.4412      2.00000
    264      -2.4320      2.00000
    265      -2.4218      2.00000
    266      -2.4215      2.00000
    267      -2.4131      2.00000
    268      -2.4122      2.00000
    269      -2.4062      2.00000
    270      -2.3554      2.00000
    271      -2.3398      2.00000
    272      -2.3234      2.00000
    273      -2.3146      2.00000
    274      -2.1518      2.00000
    275      -1.8684      2.00000
    276      -1.7423      2.00000
    277      -1.1063      2.00000
    278      -1.0897      2.00000
    279      -1.0849      2.00000
    280      -1.0626      2.00000
    281      -1.0430      2.00000
    282      -1.0077      2.00000
    283      -0.8855      2.00000
    284      -0.8738      2.00000
    285      -0.8675      2.00000
    286      -0.8613      2.00000
    287      -0.7928      2.00000
    288      -0.7857      2.00000
    289      -0.7418      2.00000
    290      -0.7392      2.00000
    291      -0.7171      2.00000
    292      -0.6917      2.00000
    293      -0.6840      2.00000
    294      -0.6814      2.00000
    295      -0.6739      2.00000
    296      -0.6691      2.00000
    297      -0.6598      2.00000
    298      -0.6135      2.00000
    299      -0.5287      2.00000
    300      -0.5184      2.00000
    301      -0.5135      2.00000
    302      -0.5104      2.00000
    303      -0.5055      2.00000
    304      -0.4945      2.00000
    305      -0.4922      2.00000
    306      -0.4665      2.00000
    307      -0.4645      2.00000
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    465       9.0336      0.00000
    466       9.0603      0.00000
    467       9.0761      0.00000
    468       9.0893      0.00000
    469       9.1259      0.00000
    470       9.1520      0.00000
    471       9.1549      0.00000
    472       9.1657      0.00000
    473       9.1658      0.00000
    474       9.1848      0.00000
    475       9.2113      0.00000
    476       9.2319      0.00000
    477       9.2333      0.00000
    478       9.2499      0.00000
    479       9.2544      0.00000
    480       9.2762      0.00000
    481       9.3045      0.00000
    482       9.3223      0.00000
    483       9.3273      0.00000
    484       9.3414      0.00000
    485       9.3527      0.00000
    486       9.3562      0.00000
    487       9.3605      0.00000
    488       9.3821      0.00000
    489       9.3827      0.00000
    490       9.3987      0.00000
    491       9.4105      0.00000
    492       9.4176      0.00000
    493       9.4343      0.00000
    494       9.4363      0.00000
    495       9.4407      0.00000
    496       9.4425      0.00000
    497       9.4517      0.00000
    498       9.4595      0.00000
    499       9.4758      0.00000
    500       9.4920      0.00000
    501       9.4959      0.00000
    502       9.5065      0.00000
    503       9.5186      0.00000
    504       9.5383      0.00000
    505       9.5613      0.00000
    506       9.5777      0.00000
    507       9.6025      0.00000
    508       9.6132      0.00000
    509       9.6396      0.00000
    510       9.6539      0.00000
    511       9.6785      0.00000
    512       9.6786      0.00000
    513       9.7032      0.00000
    514       9.7225      0.00000
    515       9.7352      0.00000
    516       9.7520      0.00000
    517       9.7759      0.00000
    518       9.7976      0.00000
    519       9.8038      0.00000
    520       9.8353      0.00000
    521       9.8446      0.00000
    522       9.8690      0.00000

 k-point     4 :       0.5000    0.5000    0.0000
  band No.  band energies     occupation 
      1     -36.0597      2.00000
      2     -36.0591      2.00000
      3     -36.0193      2.00000
      4     -36.0183      2.00000
      5     -36.0001      2.00000
      6     -35.9989      2.00000
      7     -35.9819      2.00000
      8     -35.9812      2.00000
      9     -35.9580      2.00000
     10     -35.9568      2.00000
     11     -35.9120      2.00000
     12     -35.9115      2.00000
     13     -35.8031      2.00000
     14     -35.8020      2.00000
     15     -35.8007      2.00000
     16     -35.7997      2.00000
     17     -35.7587      2.00000
     18     -35.7586      2.00000
     19     -35.7506      2.00000
     20     -35.7503      2.00000
     21     -35.7478      2.00000
     22     -35.7475      2.00000
     23     -35.7273      2.00000
     24     -35.7268      2.00000
     25     -35.7237      2.00000
     26     -35.7232      2.00000
     27     -35.7095      2.00000
     28     -35.7087      2.00000
     29     -35.7074      2.00000
     30     -35.7061      2.00000
     31     -18.3201      2.00000
     32     -18.3172      2.00000
     33     -18.2946      2.00000
     34     -18.2924      2.00000
     35     -18.2819      2.00000
     36     -18.2793      2.00000
     37     -18.2348      2.00000
     38     -18.2337      2.00000
     39     -18.2334      2.00000
     40     -18.2226      2.00000
     41     -18.2210      2.00000
     42     -18.2096      2.00000
     43     -18.1722      2.00000
     44     -18.1683      2.00000
     45     -18.1257      2.00000
     46     -18.1255      2.00000
     47     -18.1227      2.00000
     48     -18.0286      2.00000
     49     -17.4128      2.00000
     50     -17.3986      2.00000
     51     -17.3671      2.00000
     52     -17.3668      2.00000
     53     -17.3521      2.00000
     54     -17.3465      2.00000
     55     -17.2507      2.00000
     56     -17.2499      2.00000
     57     -17.2433      2.00000
     58     -17.2341      2.00000
     59     -17.2208      2.00000
     60     -17.2148      2.00000
     61     -17.2113      2.00000
     62     -17.2021      2.00000
     63     -17.1906      2.00000
     64     -17.1864      2.00000
     65     -17.1779      2.00000
     66     -17.1581      2.00000
     67     -17.1501      2.00000
     68     -17.1451      2.00000
     69     -17.1391      2.00000
     70     -17.1357      2.00000
     71     -17.1326      2.00000
     72     -17.1180      2.00000
     73     -17.1152      2.00000
     74     -17.1089      2.00000
     75     -17.1081      2.00000
     76     -17.0873      2.00000
     77     -17.0759      2.00000
     78     -17.0605      2.00000
     79     -17.0584      2.00000
     80     -17.0527      2.00000
     81     -17.0483      2.00000
     82     -17.0444      2.00000
     83     -17.0343      2.00000
     84     -17.0330      2.00000
     85     -17.0189      2.00000
     86     -17.0165      2.00000
     87     -17.0088      2.00000
     88     -16.9916      2.00000
     89     -16.9898      2.00000
     90     -16.9767      2.00000
     91     -16.9543      2.00000
     92     -16.9485      2.00000
     93     -16.9331      2.00000
     94     -16.9304      2.00000
     95     -16.9227      2.00000
     96     -16.9165      2.00000
     97     -16.9083      2.00000
     98     -16.9048      2.00000
     99     -16.9002      2.00000
    100     -16.8980      2.00000
    101     -16.8894      2.00000
    102     -16.8892      2.00000
    103     -16.8794      2.00000
    104     -16.8793      2.00000
    105     -16.8789      2.00000
    106     -16.8739      2.00000
    107     -16.8697      2.00000
    108     -16.8597      2.00000
    109     -16.8513      2.00000
    110     -16.8487      2.00000
    111     -16.8474      2.00000
    112     -16.8391      2.00000
    113     -16.8376      2.00000
    114     -16.8270      2.00000
    115     -16.8171      2.00000
    116     -16.8049      2.00000
    117     -16.7976      2.00000
    118     -16.7875      2.00000
    119     -16.7783      2.00000
    120     -16.7778      2.00000
    121     -16.7730      2.00000
    122     -16.7631      2.00000
    123     -16.7277      2.00000
    124     -16.7241      2.00000
    125     -16.7076      2.00000
    126     -16.7055      2.00000
    127     -16.6841      2.00000
    128     -16.6747      2.00000
    129     -16.6726      2.00000
    130     -16.6618      2.00000
    131     -16.6437      2.00000
    132     -16.6428      2.00000
    133     -16.6291      2.00000
    134     -16.6244      2.00000
    135     -16.6173      2.00000
    136     -16.6101      2.00000
    137     -16.6009      2.00000
    138     -16.5940      2.00000
    139     -15.5187      2.00000
    140     -15.4847      2.00000
    141     -15.4411      2.00000
    142     -15.4257      2.00000
    143     -15.4167      2.00000
    144     -15.4159      2.00000
    145     -15.3882      2.00000
    146     -15.3841      2.00000
    147     -15.3746      2.00000
    148     -15.3562      2.00000
    149     -15.3468      2.00000
    150     -15.3453      2.00000
    151     -15.3431      2.00000
    152     -15.3141      2.00000
    153     -15.3107      2.00000
    154     -15.3079      2.00000
    155     -15.3073      2.00000
    156     -15.2988      2.00000
    157     -15.2649      2.00000
    158     -15.2582      2.00000
    159     -15.2530      2.00000
    160     -15.2514      2.00000
    161     -15.2180      2.00000
    162     -15.2162      2.00000
    163     -15.2122      2.00000
    164     -15.2101      2.00000
    165     -15.1947      2.00000
    166     -15.1880      2.00000
    167     -15.1803      2.00000
    168     -15.1799      2.00000
    169     -15.1697      2.00000
    170     -15.1638      2.00000
    171     -15.1313      2.00000
    172     -15.1199      2.00000
    173     -15.1141      2.00000
    174     -15.1097      2.00000
    175     -15.1050      2.00000
    176     -15.0963      2.00000
    177     -15.0878      2.00000
    178     -15.0859      2.00000
    179     -15.0733      2.00000
    180     -15.0651      2.00000
    181     -15.0634      2.00000
    182     -15.0607      2.00000
    183     -15.0528      2.00000
    184     -15.0483      2.00000
    185     -15.0463      2.00000
    186     -15.0390      2.00000
    187     -15.0390      2.00000
    188     -15.0008      2.00000
    189     -14.9974      2.00000
    190     -14.9794      2.00000
    191     -14.9723      2.00000
    192     -14.9517      2.00000
    193     -14.9035      2.00000
    194     -14.8155      2.00000
    195     -14.7284      2.00000
    196     -14.7184      2.00000
    197     -14.6524      2.00000
    198     -14.6429      2.00000
    199      -5.1903      2.00000
    200      -5.1272      2.00000
    201      -5.0825      2.00000
    202      -5.0752      2.00000
    203      -5.0070      2.00000
    204      -5.0062      2.00000
    205      -4.9990      2.00000
    206      -4.9302      2.00000
    207      -4.9282      2.00000
    208      -4.9116      2.00000
    209      -4.9045      2.00000
    210      -4.9034      2.00000
    211      -4.8636      2.00000
    212      -4.8411      2.00000
    213      -4.8278      2.00000
    214      -4.7902      2.00000
    215      -4.7808      2.00000
    216      -4.7387      2.00000
    217      -3.3420      2.00000
    218      -3.3121      2.00000
    219      -3.2462      2.00000
    220      -3.2227      2.00000
    221      -3.2039      2.00000
    222      -3.1915      2.00000
    223      -3.1902      2.00000
    224      -2.9906      2.00000
    225      -2.9824      2.00000
    226      -2.9752      2.00000
    227      -2.9690      2.00000
    228      -2.9576      2.00000
    229      -2.9556      2.00000
    230      -2.9133      2.00000
    231      -2.8947      2.00000
    232      -2.8927      2.00000
    233      -2.8739      2.00000
    234      -2.8663      2.00000
    235      -2.8529      2.00000
    236      -2.8474      2.00000
    237      -2.8438      2.00000
    238      -2.8256      2.00000
    239      -2.8204      2.00000
    240      -2.8058      2.00000
    241      -2.7888      2.00000
    242      -2.7814      2.00000
    243      -2.7558      2.00000
    244      -2.6697      2.00000
    245      -2.6556      2.00000
    246      -2.6486      2.00000
    247      -2.6326      2.00000
    248      -2.6244      2.00000
    249      -2.6137      2.00000
    250      -2.6135      2.00000
    251      -2.5875      2.00000
    252      -2.5763      2.00000
    253      -2.5587      2.00000
    254      -2.5442      2.00000
    255      -2.4961      2.00000
    256      -2.4711      2.00000
    257      -2.4586      2.00000
    258      -2.4503      2.00000
    259      -2.4466      2.00000
    260      -2.4386      2.00000
    261      -2.4191      2.00000
    262      -2.4174      2.00000
    263      -2.4128      2.00000
    264      -2.3772      2.00000
    265      -2.3726      2.00000
    266      -2.3469      2.00000
    267      -2.3412      2.00000
    268      -2.3364      2.00000
    269      -2.3363      2.00000
    270      -2.3222      2.00000
    271      -2.2833      2.00000
    272      -2.2824      2.00000
    273      -2.2049      2.00000
    274      -2.1474      2.00000
    275      -1.8707      2.00000
    276      -1.7214      2.00000
    277      -1.0635      2.00000
    278      -1.0004      2.00000
    279      -0.9960      2.00000
    280      -0.9850      2.00000
    281      -0.9837      2.00000
    282      -0.9639      2.00000
    283      -0.9561      2.00000
    284      -0.8446      2.00000
    285      -0.8355      2.00000
    286      -0.8223      2.00000
    287      -0.7999      2.00000
    288      -0.7939      2.00000
    289      -0.7749      2.00000
    290      -0.7746      2.00000
    291      -0.7497      2.00000
    292      -0.6859      2.00000
    293      -0.6796      2.00000
    294      -0.6180      2.00000
    295      -0.6179      2.00000
    296      -0.5946      2.00000
    297      -0.5784      2.00000
    298      -0.5750      2.00000
    299      -0.5612      2.00000
    300      -0.5500      2.00000
    301      -0.5485      2.00000
    302      -0.5389      2.00000
    303      -0.5294      2.00000
    304      -0.4879      2.00000
    305      -0.4874      2.00000
    306      -0.4848      2.00000
    307      -0.4706      2.00000
    308      -0.4680      2.00000
    309      -0.4564      2.00000
    310      -0.4553      2.00000
    311      -0.4299      2.00000
    312      -0.4248      2.00000
    313      -0.4136      2.00000
    314      -0.3965      2.00000
    315      -0.3963      2.00000
    316      -0.3487      2.00000
    317      -0.3401      2.00000
    318      -0.3355      2.00000
    319      -0.3195      2.00000
    320      -0.3191      2.00000
    321      -0.3100      2.00000
    322      -0.2921      2.00000
    323      -0.2836      2.00000
    324      -0.2545      2.00000
    325      -0.2537      2.00000
    326      -0.2433      2.00000
    327      -0.2096      2.00000
    328      -0.1996      2.00000
    329      -0.1974      2.00000
    330      -0.1577      2.00000
    331      -0.1014      2.00000
    332      -0.0942      2.00000
    333      -0.0521      2.00000
    334      -0.0434      2.00000
    335      -0.0402      2.00000
    336      -0.0302      2.00000
    337       0.0230      2.00000
    338       0.0489      2.00000
    339       0.0592      2.00000
    340       0.0942      2.00000
    341       0.1128      2.00000
    342       0.1170      2.00000
    343       0.1466      2.00000
    344       0.1522      2.00000
    345       0.1637      2.00000
    346       0.1696      2.00000
    347       0.1735      2.00000
    348       0.1892      2.00000
    349       0.2121      2.00000
    350       0.2188      2.00000
    351       0.2278      2.00000
    352       0.2302      2.00000
    353       0.2732      2.00000
    354       0.3065      2.00000
    355       0.3115      2.00000
    356       0.3387      2.00000
    357       0.3391      2.00000
    358       0.4194      2.00000
    359       0.4359      2.00000
    360       0.4495      2.00000
    361       0.4752      2.00000
    362       0.4992      2.00000
    363       0.5053      2.00000
    364       0.5100      2.00000
    365       0.5190      2.00000
    366       0.5640      2.00000
    367       0.8249      2.00000
    368       0.8592      2.00000
    369       0.9186      2.00000
    370       0.9257      2.00000
    371       0.9378      2.00000
    372       0.9566      2.00000
    373       0.9916      2.00000
    374       1.0216      2.00000
    375       1.0671      2.00000
    376       1.0706      2.00000
    377       1.0928      2.00000
    378       1.1002      2.00000
    379       1.1416      2.00000
    380       1.1473      2.00000
    381       1.1505      2.00000
    382       1.1619      2.00000
    383       1.1776      2.00000
    384       1.1975      2.00000
    385       1.2019      2.00000
    386       1.2182      2.00000
    387       1.2228      2.00000
    388       1.2230      2.00000
    389       1.2370      2.00000
    390       1.2466      2.00000
    391       1.2597      2.00000
    392       1.2638      2.00000
    393       1.2884      2.00000
    394       1.2957      2.00000
    395       1.3140      2.00000
    396       1.3149      2.00000
    397       1.3394      2.00000
    398       1.3435      2.00000
    399       1.3440      2.00000
    400       1.3676      2.00000
    401       1.3706      2.00000
    402       1.3910      2.00000
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    405       1.4382      2.00000
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    411       1.5064      2.00000
    412       1.5208      2.00000
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    415       1.5510      2.00000
    416       1.5677      2.00000
    417       1.5683      2.00000
    418       1.5865      2.00000
    419       1.5949      2.00000
    420       1.6030      2.00000
    421       1.6125      2.00000
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    423       1.6377      2.00000
    424       1.6621      2.00000
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    429       1.7975      2.00000
    430       1.8009      2.00000
    431       1.8069      2.00000
    432       1.8180      2.00000
    433       7.6066      0.00000
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    440       8.4566      0.00000
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    445       8.5532      0.00000
    446       8.6051      0.00000
    447       8.6322      0.00000
    448       8.6561      0.00000
    449       8.6738      0.00000
    450       8.7560      0.00000
    451       8.7722      0.00000
    452       8.7839      0.00000
    453       8.8312      0.00000
    454       8.8408      0.00000
    455       8.8780      0.00000
    456       8.8818      0.00000
    457       8.8955      0.00000
    458       8.8969      0.00000
    459       8.9168      0.00000
    460       8.9195      0.00000
    461       8.9363      0.00000
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    475       9.2170      0.00000
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    478       9.2423      0.00000
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    480       9.2768      0.00000
    481       9.3034      0.00000
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    519       9.8094      0.00000
    520       9.8419      0.00000
    521       9.8454      0.00000
    522       9.8702      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
 12.378 -15.076   0.025  -0.066  -0.041  -0.032   0.083   0.052
-15.076  18.384  -0.032   0.084   0.053   0.041  -0.106  -0.067
  0.025  -0.032  -8.571   0.029   0.020  10.315  -0.038  -0.027
 -0.066   0.084   0.029  -8.647  -0.052  -0.038  10.416   0.069
 -0.041   0.053   0.020  -0.052  -8.598  -0.027   0.069  10.349
 -0.032   0.041  10.315  -0.038  -0.027 -12.263   0.052   0.036
  0.083  -0.106  -0.038  10.416   0.069   0.052 -12.399  -0.093
  0.052  -0.067  -0.027   0.069  10.349   0.036  -0.093 -12.310
 total augmentation occupancy for first ion, spin component:           1
  2.916   0.520  -0.095   0.250   0.160  -0.041   0.110   0.070
  0.520   0.137  -0.089   0.234   0.148  -0.022   0.061   0.038
 -0.095  -0.089   2.211  -0.043  -0.042   0.265  -0.040  -0.030
  0.250   0.234  -0.043   2.377   0.109  -0.040   0.378   0.078
  0.160   0.148  -0.042   0.109   2.255  -0.030   0.078   0.301
 -0.041  -0.022   0.265  -0.040  -0.030   0.036  -0.012  -0.009
  0.110   0.061  -0.040   0.378   0.078  -0.012   0.070   0.023
  0.070   0.038  -0.030   0.078   0.301  -0.009   0.023   0.047


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


    CHARGE:  cpu time    0.05: real time    0.05
    FORLOC:  cpu time    0.01: real time    0.01
    FORNL :  cpu time    0.46: real time    0.46
    STRESS:  cpu time    1.38: real time    1.39
    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  3158.96112  3158.96112  3158.96112
  Ewald  -16838.87538-16858.30810-15844.19685    21.36619     2.81191   -85.24923
  Hartree  5621.00959  5606.89502  6062.78256    11.26336    -1.26921   -24.30275
  E(xc)   -4053.21052 -4053.32956 -4048.54940     0.06856    -0.01648    -0.28194
  Local   -2045.58867 -2015.30288 -3399.12848   -31.52193    -3.15938    92.39214
  n-local -2180.48647 -2180.85019 -2195.67301    -0.23153     0.48732    -0.38597
  augment  1164.09026  1164.32178  1164.04359    -0.00145     0.09329     1.09010
  Kinetic 15127.66610 15133.75725 15056.18055    -0.41458     0.80055    18.24003
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total     -46.43398   -43.85555   -45.57992     0.52862    -0.25199     1.50239
  in kB     -45.40654   -42.88516   -44.57138     0.51692    -0.24642     1.46914
  external pressure =      -44.29 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
 -----------------------------------------------------------------------------------------------
   0.876E+02 -.212E+00 0.102E+03   -.105E+03 0.106E+02 -.129E+03   0.169E+02 -.103E+02 0.268E+02   0.210E-03 0.114E-03 -.517E-03
   0.831E+02 -.228E+01 0.916E+02   -.983E+02 0.136E+02 -.119E+03   0.152E+02 -.113E+02 0.277E+02   0.806E-04 -.128E-03 -.326E-03
   0.932E+02 0.621E+01 0.113E+03   -.110E+03 0.331E+01 -.140E+03   0.172E+02 -.953E+01 0.270E+02   0.239E-03 0.122E-03 0.312E-03
   -.932E+02 -.621E+01 -.113E+03   0.110E+03 -.331E+01 0.140E+03   -.172E+02 0.953E+01 -.270E+02   -.243E-03 -.137E-03 -.319E-03
   -.832E+02 0.226E+01 -.916E+02   0.983E+02 -.136E+02 0.119E+03   -.152E+02 0.113E+02 -.277E+02   -.828E-04 0.133E-03 0.331E-03
   -.876E+02 0.211E+00 -.102E+03   0.105E+03 -.106E+02 0.129E+03   -.169E+02 0.103E+02 -.268E+02   -.210E-03 -.114E-03 0.515E-03
   -.444E+02 0.754E+02 0.997E+02   0.447E+02 -.953E+02 -.127E+03   -.248E+00 0.199E+02 0.273E+02   -.476E-04 0.165E-03 0.375E-04
   -.403E+02 0.756E+02 0.927E+02   0.386E+02 -.949E+02 -.120E+03   0.165E+01 0.194E+02 0.275E+02   -.573E-04 0.506E-04 -.318E-03
   -.515E+02 0.785E+02 0.110E+03   0.531E+02 -.988E+02 -.136E+03   -.163E+01 0.203E+02 0.266E+02   -.564E-04 0.416E-06 0.640E-03
   0.515E+02 -.785E+02 -.110E+03   -.531E+02 0.988E+02 0.136E+03   0.163E+01 -.203E+02 -.266E+02   0.677E-04 -.374E-05 -.650E-03
   0.403E+02 -.756E+02 -.927E+02   -.387E+02 0.949E+02 0.120E+03   -.165E+01 -.194E+02 -.276E+02   0.638E-04 -.428E-04 0.325E-03
   0.444E+02 -.754E+02 -.997E+02   -.447E+02 0.953E+02 0.127E+03   0.260E+00 -.199E+02 -.273E+02   0.471E-04 -.154E-03 -.383E-04
   -.420E+02 -.784E+02 0.997E+02   0.590E+02 0.876E+02 -.127E+03   -.170E+02 -.918E+01 0.277E+02   0.204E-03 -.201E-03 -.106E-03
   -.425E+02 -.718E+02 0.930E+02   0.596E+02 0.797E+02 -.121E+03   -.171E+02 -.792E+01 0.278E+02   0.125E-03 0.467E-04 -.302E-03
   -.415E+02 -.831E+02 0.112E+03   0.582E+02 0.935E+02 -.139E+03   -.167E+02 -.104E+02 0.271E+02   0.899E-04 -.326E-04 0.544E-03
   0.415E+02 0.831E+02 -.112E+03   -.582E+02 -.935E+02 0.139E+03   0.167E+02 0.105E+02 -.271E+02   -.932E-04 0.400E-04 -.550E-03
   0.425E+02 0.718E+02 -.930E+02   -.596E+02 -.798E+02 0.121E+03   0.171E+02 0.792E+01 -.278E+02   -.133E-03 -.516E-04 0.312E-03
   0.420E+02 0.784E+02 -.997E+02   -.590E+02 -.876E+02 0.127E+03   0.170E+02 0.918E+01 -.277E+02   -.206E-03 0.198E-03 0.102E-03
   -.876E+02 -.286E+00 0.959E+02   0.104E+03 -.100E+02 -.123E+03   -.166E+02 0.103E+02 0.273E+02   -.926E-04 0.884E-04 -.739E-03
   -.105E+03 -.707E+01 0.106E+03   0.124E+03 -.143E+01 -.133E+03   -.187E+02 0.850E+01 0.265E+02   0.916E-05 0.659E-04 0.494E-04
   -.897E+02 -.473E+01 0.107E+03   0.106E+03 -.524E+01 -.134E+03   -.166E+02 0.996E+01 0.273E+02   0.639E-03 0.460E-03 0.580E-03
   0.897E+02 0.472E+01 -.107E+03   -.106E+03 0.524E+01 0.134E+03   0.167E+02 -.995E+01 -.273E+02   -.633E-03 -.458E-03 -.603E-03
   0.105E+03 0.705E+01 -.106E+03   -.124E+03 0.145E+01 0.133E+03   0.187E+02 -.850E+01 -.265E+02   -.149E-04 -.658E-04 -.186E-04
   0.876E+02 0.292E+00 -.959E+02   -.104E+03 0.100E+02 0.123E+03   0.166E+02 -.103E+02 -.273E+02   0.838E-04 -.982E-04 0.739E-03
   0.447E+02 -.746E+02 0.929E+02   -.431E+02 0.937E+02 -.120E+03   -.152E+01 -.191E+02 0.272E+02   0.102E-03 -.146E-03 -.726E-03
   0.588E+02 -.851E+02 0.105E+03   -.598E+02 0.105E+03 -.132E+03   0.985E+00 -.199E+02 0.269E+02   0.213E-04 -.497E-04 0.412E-04
   0.467E+02 -.760E+02 0.108E+03   -.470E+02 0.955E+02 -.135E+03   0.324E+00 -.195E+02 0.271E+02   0.868E-03 -.427E-03 0.644E-03
   -.467E+02 0.760E+02 -.108E+03   0.470E+02 -.955E+02 0.135E+03   -.315E+00 0.195E+02 -.271E+02   -.867E-03 0.438E-03 -.660E-03
   -.588E+02 0.851E+02 -.105E+03   0.598E+02 -.105E+03 0.132E+03   -.986E+00 0.199E+02 -.269E+02   -.132E-04 0.469E-04 -.113E-04
   -.446E+02 0.746E+02 -.929E+02   0.431E+02 -.937E+02 0.120E+03   0.153E+01 0.191E+02 -.272E+02   -.867E-04 0.141E-03 0.723E-03
   0.450E+02 0.757E+02 0.897E+02   -.628E+02 -.845E+02 -.116E+03   0.178E+02 0.886E+01 0.266E+02   -.129E-03 0.430E-04 -.563E-03
   0.456E+02 0.954E+02 0.105E+03   -.626E+02 -.107E+03 -.131E+03   0.170E+02 0.114E+02 0.264E+02   -.115E-03 -.217E-04 0.751E-04
   0.427E+02 0.827E+02 0.107E+03   -.595E+02 -.934E+02 -.134E+03   0.169E+02 0.107E+02 0.270E+02   -.244E-03 0.252E-03 0.642E-03
   -.427E+02 -.827E+02 -.107E+03   0.595E+02 0.934E+02 0.134E+03   -.169E+02 -.107E+02 -.269E+02   0.241E-03 -.260E-03 -.655E-03
   -.456E+02 -.954E+02 -.105E+03   0.626E+02 0.107E+03 0.131E+03   -.170E+02 -.114E+02 -.264E+02   0.116E-03 0.263E-04 -.482E-04
   -.450E+02 -.757E+02 -.897E+02   0.627E+02 0.846E+02 0.116E+03   -.178E+02 -.886E+01 -.266E+02   0.121E-03 -.382E-04 0.552E-03
   -.595E+02 -.294E+02 -.174E+01   0.847E+02 0.494E+02 0.181E+01   -.252E+02 -.200E+02 -.618E-01   -.374E-03 -.179E-03 -.561E-03
   -.645E+02 -.218E+02 -.474E+01   0.903E+02 0.407E+02 0.413E+01   -.259E+02 -.188E+02 0.610E+00   -.142E-03 0.262E-04 -.176E-03
   -.643E+02 -.273E+02 0.607E+01   0.899E+02 0.471E+02 -.560E+01   -.256E+02 -.197E+02 -.488E+00   -.128E-03 0.430E-04 0.656E-03
   0.643E+02 0.273E+02 -.610E+01   -.899E+02 -.470E+02 0.562E+01   0.256E+02 0.197E+02 0.484E+00   0.139E-03 -.341E-04 -.664E-03
   0.645E+02 0.218E+02 0.476E+01   -.903E+02 -.406E+02 -.416E+01   0.259E+02 0.188E+02 -.607E+00   0.159E-03 -.132E-04 0.191E-03
   0.594E+02 0.293E+02 0.173E+01   -.846E+02 -.493E+02 -.180E+01   0.252E+02 0.200E+02 0.619E-01   0.405E-03 0.202E-03 0.554E-03
   0.548E+02 -.451E+02 -.483E+01   -.846E+02 0.573E+02 0.513E+01   0.298E+02 -.121E+02 -.309E+00   -.202E-03 0.941E-04 -.498E-03
   0.506E+02 -.463E+02 -.968E+01   -.798E+02 0.591E+02 0.967E+01   0.292E+02 -.128E+02 -.375E-02   -.613E-04 0.839E-04 -.154E-03
   0.556E+02 -.401E+02 0.748E+01   -.854E+02 0.528E+02 -.700E+01   0.298E+02 -.127E+02 -.498E+00   -.219E-03 0.196E-03 0.816E-03
   -.556E+02 0.401E+02 -.750E+01   0.854E+02 -.528E+02 0.701E+01   -.298E+02 0.127E+02 0.500E+00   0.201E-03 -.196E-03 -.824E-03
   -.506E+02 0.463E+02 0.971E+01   0.798E+02 -.591E+02 -.971E+01   -.292E+02 0.128E+02 0.611E-02   0.356E-04 -.792E-04 0.169E-03
   -.548E+02 0.451E+02 0.482E+01   0.846E+02 -.572E+02 -.512E+01   -.298E+02 0.121E+02 0.306E+00   0.164E-03 -.937E-04 0.489E-03
   0.659E+01 0.675E+02 -.591E+00   -.290E+01 -.997E+02 0.410E+00   -.368E+01 0.321E+02 0.190E+00   0.281E-03 -.355E-03 -.535E-03
   0.123E+02 0.663E+02 -.555E+01   -.879E+01 -.980E+02 0.491E+01   -.351E+01 0.317E+02 0.645E+00   -.800E-04 -.344E-04 -.191E-03
   0.111E+02 0.681E+02 0.109E+02   -.715E+01 -.100E+03 -.114E+02   -.391E+01 0.321E+02 0.555E+00   0.896E-04 -.242E-03 0.576E-03
   -.111E+02 -.681E+02 -.109E+02   0.714E+01 0.100E+03 0.114E+02   0.391E+01 -.321E+02 -.552E+00   -.858E-04 0.241E-03 -.589E-03
   -.123E+02 -.663E+02 0.556E+01   0.880E+01 0.980E+02 -.492E+01   0.351E+01 -.317E+02 -.642E+00   0.872E-04 0.516E-05 0.211E-03
   -.661E+01 -.675E+02 0.586E+00   0.292E+01 0.997E+02 -.407E+00   0.368E+01 -.321E+02 -.187E+00   -.278E-03 0.333E-03 0.527E-03
   -.887E+02 0.134E+02 0.220E+00   0.117E+03 0.108E+01 -.511E+00   -.285E+02 -.145E+02 0.275E+00   0.176E-03 0.394E-03 -.687E-05
   -.870E+02 0.123E+02 -.151E+02   0.116E+03 0.239E+01 0.171E+02   -.286E+02 -.147E+02 -.206E+01   0.286E-04 -.264E-04 -.176E-03
   -.854E+02 0.117E+02 0.102E+02   0.114E+03 0.322E+01 -.106E+02   -.284E+02 -.149E+02 0.405E+00   0.145E-03 0.598E-04 0.692E-03
   0.854E+02 -.117E+02 -.101E+02   -.114E+03 -.321E+01 0.106E+02   0.284E+02 0.149E+02 -.399E+00   -.139E-03 -.826E-04 -.707E-03
   0.870E+02 -.123E+02 0.151E+02   -.116E+03 -.236E+01 -.171E+02   0.286E+02 0.147E+02 0.206E+01   -.263E-04 0.277E-04 0.196E-03
   0.888E+02 -.134E+02 -.268E+00   -.117E+03 -.108E+01 0.568E+00   0.285E+02 0.145E+02 -.284E+00   -.193E-03 -.398E-03 0.689E-06
   0.344E+02 -.744E+02 -.232E+01   -.618E+02 0.908E+02 0.223E+01   0.273E+02 -.164E+02 0.117E+00   0.480E-03 0.226E-03 -.778E-03
   0.336E+02 -.831E+02 -.842E+01   -.606E+02 0.101E+03 0.943E+01   0.270E+02 -.177E+02 -.101E+01   0.724E-04 0.318E-04 -.122E-03
   0.316E+02 -.788E+02 0.147E+02   -.588E+02 0.956E+02 -.162E+02   0.272E+02 -.169E+02 0.152E+01   0.223E-03 -.808E-04 0.430E-03
   -.316E+02 0.788E+02 -.147E+02   0.589E+02 -.956E+02 0.162E+02   -.272E+02 0.169E+02 -.153E+01   -.210E-03 0.888E-04 -.443E-03
   -.335E+02 0.831E+02 0.844E+01   0.605E+02 -.101E+03 -.945E+01   -.270E+02 0.177E+02 0.101E+01   -.685E-04 -.289E-04 0.138E-03
   -.345E+02 0.744E+02 0.234E+01   0.618E+02 -.908E+02 -.224E+01   -.273E+02 0.164E+02 -.115E+00   -.465E-03 -.238E-03 0.773E-03
   0.461E+02 0.661E+02 -.668E+01   -.467E+02 -.979E+02 0.763E+01   0.598E+00 0.318E+02 -.962E+00   0.325E-03 0.222E-04 -.384E-03
   0.542E+02 0.715E+02 -.150E+02   -.558E+02 -.104E+03 0.168E+02   0.159E+01 0.322E+02 -.183E+01   0.149E-03 -.587E-04 -.118E-03
   0.543E+02 0.689E+02 0.683E+01   -.556E+02 -.101E+03 -.706E+01   0.130E+01 0.321E+02 0.217E+00   0.251E-03 -.532E-04 0.584E-03
   -.543E+02 -.689E+02 -.683E+01   0.556E+02 0.101E+03 0.705E+01   -.131E+01 -.321E+02 -.215E+00   -.268E-03 0.554E-04 -.590E-03
   -.542E+02 -.715E+02 0.150E+02   0.558E+02 0.104E+03 -.168E+02   -.159E+01 -.322E+02 0.183E+01   -.153E-03 0.590E-04 0.130E-03
   -.461E+02 -.661E+02 0.667E+01   0.467E+02 0.979E+02 -.761E+01   -.602E+00 -.318E+02 0.961E+00   -.329E-03 -.251E-04 0.380E-03
   0.179E+02 0.425E+01 -.450E+02   -.299E+02 -.610E+01 0.765E+02   0.120E+02 0.183E+01 -.315E+02   0.920E-04 -.244E-03 -.584E-03
   0.261E+00 0.163E+00 -.488E+02   -.155E+00 -.234E+00 0.814E+02   -.988E-01 0.686E-01 -.326E+02   0.369E-05 -.392E-04 -.105E-03
   -.184E+01 -.371E+00 0.361E+02   0.250E+01 0.528E+00 -.685E+02   -.651E+00 -.158E+00 0.324E+02   -.107E-04 0.675E-04 0.500E-03
   0.184E+01 0.379E+00 -.361E+02   -.248E+01 -.536E+00 0.685E+02   0.644E+00 0.158E+00 -.324E+02   0.171E-04 -.623E-04 -.502E-03
   -.263E+00 -.158E+00 0.488E+02   0.155E+00 0.229E+00 -.814E+02   0.100E+00 -.689E-01 0.326E+02   -.363E-05 0.432E-04 0.118E-03
   -.180E+02 -.427E+01 0.450E+02   0.301E+02 0.613E+01 -.765E+02   -.121E+02 -.184E+01 0.315E+02   -.749E-04 0.254E-03 0.544E-03
   0.102E+03 0.511E+02 -.403E+01   -.997E+02 -.513E+02 0.450E+01   -.207E+01 0.227E+00 -.451E+00   0.495E-04 -.760E-05 -.117E-02
   0.109E+03 0.519E+02 -.254E+02   -.108E+03 -.529E+02 0.253E+02   -.188E+01 0.101E+01 0.116E+00   -.843E-04 -.105E-03 -.291E-03
   0.106E+03 0.485E+02 0.165E+02   -.104E+03 -.492E+02 -.164E+02   -.197E+01 0.679E+00 -.130E+00   0.138E-03 -.859E-04 0.100E-02
   -.106E+03 -.484E+02 -.166E+02   0.104E+03 0.491E+02 0.164E+02   0.197E+01 -.679E+00 0.130E+00   -.159E-03 0.884E-04 -.101E-02
   -.110E+03 -.519E+02 0.254E+02   0.108E+03 0.529E+02 -.253E+02   0.188E+01 -.101E+01 -.116E+00   0.765E-04 0.126E-03 0.319E-03
   -.102E+03 -.511E+02 0.404E+01   0.997E+02 0.513E+02 -.451E+01   0.207E+01 -.223E+00 0.451E+00   -.602E-04 0.337E-04 0.114E-02
   -.905E+02 0.714E+02 -.862E+01   0.900E+02 -.693E+02 0.850E+01   0.525E+00 -.214E+01 0.791E-01   -.468E-03 0.511E-03 -.379E-03
   -.984E+02 0.723E+02 -.246E+02   0.984E+02 -.701E+02 0.244E+02   0.323E-01 -.218E+01 0.154E+00   -.927E-04 0.149E-03 -.276E-04
   -.968E+02 0.657E+02 0.163E+02   0.964E+02 -.637E+02 -.163E+02   0.441E+00 -.199E+01 -.317E-01   0.267E-03 -.285E-04 0.134E-02
   0.968E+02 -.656E+02 -.163E+02   -.964E+02 0.637E+02 0.163E+02   -.442E+00 0.199E+01 0.330E-01   -.269E-03 0.185E-04 -.136E-02
   0.984E+02 -.723E+02 0.246E+02   -.984E+02 0.702E+02 -.244E+02   -.322E-01 0.217E+01 -.155E+00   0.873E-04 -.160E-03 0.656E-04
   0.906E+02 -.714E+02 0.863E+01   -.900E+02 0.693E+02 -.851E+01   -.527E+00 0.214E+01 -.813E-01   0.450E-03 -.523E-03 0.356E-03
   -.740E+01 -.111E+03 -.766E+01   0.604E+01 0.110E+03 0.798E+01   0.134E+01 0.151E+01 -.309E+00   0.272E-03 0.166E-03 -.935E-03
   -.971E+01 -.121E+03 -.258E+02   0.790E+01 0.120E+03 0.256E+02   0.181E+01 0.114E+01 0.224E+00   0.152E-03 -.316E-04 -.422E-03
   -.126E+02 -.117E+03 0.187E+02   0.110E+02 0.116E+03 -.186E+02   0.156E+01 0.135E+01 -.118E+00   0.538E-03 -.606E-03 0.900E-03
   0.126E+02 0.117E+03 -.187E+02   -.110E+02 -.116E+03 0.186E+02   -.156E+01 -.135E+01 0.117E+00   -.516E-03 0.623E-03 -.915E-03
   0.975E+01 0.121E+03 0.258E+02   -.794E+01 -.120E+03 -.256E+02   -.181E+01 -.114E+01 -.223E+00   -.136E-03 0.261E-04 0.456E-03
   0.739E+01 0.111E+03 0.765E+01   -.603E+01 -.110E+03 -.797E+01   -.134E+01 -.151E+01 0.309E+00   -.232E-03 -.160E-03 0.907E-03
   0.212E+01 -.165E+01 -.683E+02   -.208E+01 0.161E+01 0.684E+02   -.338E-01 0.373E-01 -.588E-01   -.156E-03 0.190E-04 -.824E-03
   0.175E+01 0.509E+00 -.312E+02   -.170E+01 -.520E+00 0.317E+02   -.620E-01 0.183E-01 -.460E+00   -.186E-03 0.181E-03 0.766E-03
   0.112E+01 -.429E+01 -.511E+02   -.117E+01 0.428E+01 0.513E+02   0.122E-01 0.167E-01 -.176E+00   0.216E-03 -.103E-03 -.188E-03
   -.175E+01 -.546E+00 0.312E+02   0.169E+01 0.557E+00 -.317E+02   0.618E-01 -.177E-01 0.462E+00   0.183E-03 -.179E-03 -.751E-03
   -.214E+01 0.168E+01 0.683E+02   0.210E+01 -.165E+01 -.684E+02   0.344E-01 -.378E-01 0.591E-01   0.161E-03 -.283E-04 0.825E-03
   -.112E+01 0.429E+01 0.511E+02   0.117E+01 -.428E+01 -.513E+02   -.121E-01 -.175E-01 0.177E+00   -.225E-03 0.887E-04 0.189E-03
   -.558E+01 -.310E+01 -.586E+02   0.540E+01 0.298E+01 0.589E+02   0.162E+00 0.963E-01 -.326E+00   0.930E-03 0.251E-03 -.129E-02
   0.290E+01 0.278E+01 -.493E+02   -.288E+01 -.277E+01 0.493E+02   -.284E-01 -.226E-01 0.224E-01   0.142E-03 -.218E-04 -.528E-04
   0.355E+01 0.133E+01 -.438E+02   -.345E+01 -.145E+01 0.440E+02   -.950E-01 0.113E+00 -.175E+00   0.150E-03 -.150E-03 0.119E-02
   -.355E+01 -.133E+01 0.438E+02   0.346E+01 0.145E+01 -.440E+02   0.949E-01 -.113E+00 0.172E+00   -.159E-03 0.135E-03 -.122E-02
   -.290E+01 -.279E+01 0.494E+02   0.288E+01 0.277E+01 -.493E+02   0.279E-01 0.227E-01 -.224E-01   -.141E-03 0.345E-04 0.864E-04
   0.562E+01 0.311E+01 0.586E+02   -.544E+01 -.299E+01 -.589E+02   -.163E+00 -.973E-01 0.326E+00   -.934E-03 -.257E-03 0.126E-02
   0.892E+01 0.408E+02 -.886E+00   -.982E+01 -.401E+02 0.108E+01   0.945E+00 -.607E+00 -.144E+00   0.940E-04 0.197E-03 -.164E-03
   0.816E+01 0.394E+02 -.814E+01   -.930E+01 -.386E+02 0.804E+01   0.115E+01 -.859E+00 0.116E+00   0.115E-03 -.429E-04 -.123E-03
   0.114E+02 0.409E+02 0.754E+01   -.124E+02 -.402E+02 -.742E+01   0.964E+00 -.614E+00 -.166E+00   -.167E-03 0.617E-05 0.566E-03
   -.114E+02 -.409E+02 -.753E+01   0.124E+02 0.403E+02 0.741E+01   -.968E+00 0.619E+00 0.164E+00   0.172E-03 -.260E-04 -.576E-03
   -.817E+01 -.395E+02 0.815E+01   0.931E+01 0.386E+02 -.805E+01   -.115E+01 0.866E+00 -.119E+00   -.120E-03 0.446E-04 0.136E-03
   -.893E+01 -.408E+02 0.859E+00   0.983E+01 0.402E+02 -.105E+01   -.944E+00 0.618E+00 0.147E+00   -.917E-04 -.194E-03 0.158E-03
   -.374E+02 -.117E+02 -.237E+01   0.374E+02 0.104E+02 0.219E+01   -.206E-01 0.129E+01 0.168E+00   -.476E-04 0.391E-03 -.329E-03
   -.401E+02 -.121E+02 -.605E+01   0.399E+02 0.108E+02 0.590E+01   0.213E+00 0.139E+01 0.165E+00   -.499E-04 -.163E-04 -.918E-04
   -.407E+02 -.127E+02 0.101E+02   0.407E+02 0.115E+02 -.997E+01   0.286E-01 0.119E+01 -.185E+00   -.213E-03 0.158E-03 0.547E-03
   0.407E+02 0.127E+02 -.101E+02   -.407E+02 -.115E+02 0.998E+01   -.357E-01 -.120E+01 0.186E+00   0.229E-03 -.147E-03 -.556E-03
   0.401E+02 0.122E+02 0.607E+01   -.399E+02 -.108E+02 -.592E+01   -.215E+00 -.139E+01 -.168E+00   0.537E-04 0.157E-04 0.101E-03
   0.374E+02 0.118E+02 0.237E+01   -.374E+02 -.105E+02 -.219E+01   0.642E-02 -.130E+01 -.169E+00   0.476E-04 -.391E-03 0.325E-03
   0.290E+02 -.315E+02 -.403E+01   -.278E+02 0.321E+02 0.384E+01   -.115E+01 -.587E+00 0.164E+00   0.471E-03 -.153E-03 -.607E-03
   0.305E+02 -.288E+02 -.796E+01   -.292E+02 0.293E+02 0.774E+01   -.131E+01 -.489E+00 0.222E+00   0.104E-03 0.107E-03 -.166E-03
   0.313E+02 -.288E+02 0.879E+01   -.303E+02 0.293E+02 -.880E+01   -.100E+01 -.499E+00 -.655E-02   0.197E-03 -.135E-03 0.326E-03
   -.314E+02 0.288E+02 -.881E+01   0.303E+02 -.293E+02 0.881E+01   0.101E+01 0.498E+00 0.814E-02   -.208E-03 0.137E-03 -.334E-03
   -.305E+02 0.288E+02 0.799E+01   0.292E+02 -.293E+02 -.777E+01   0.132E+01 0.487E+00 -.225E+00   -.106E-03 -.108E-03 0.174E-03
   -.290E+02 0.316E+02 0.402E+01   0.278E+02 -.321E+02 -.383E+01   0.116E+01 0.583E+00 -.162E+00   -.473E-03 0.147E-03 0.601E-03
   -.100E+01 -.371E-01 0.723E+02   0.116E+01 0.852E-01 -.802E+02   -.154E+00 -.405E-01 0.788E+01   0.193E-04 -.175E-04 -.125E-03
   -.216E+00 0.141E+00 -.707E+02   0.232E+00 -.156E+00 0.786E+02   -.150E-01 0.143E-01 -.789E+01   -.624E-05 0.944E-05 0.652E-04
   0.201E+02 0.242E+01 -.662E+02   -.230E+02 -.282E+01 0.735E+02   0.288E+01 0.417E+00 -.724E+01   -.278E-05 0.214E-04 0.190E-04
   -.200E+02 -.241E+01 0.662E+02   0.229E+02 0.280E+01 -.735E+02   -.287E+01 -.415E+00 0.724E+01   0.312E-05 -.204E-04 -.206E-04
   0.214E+00 -.139E+00 0.707E+02   -.229E+00 0.154E+00 -.785E+02   0.145E-01 -.143E-01 0.789E+01   0.642E-05 -.860E-05 -.654E-04
   0.101E+01 0.382E-01 -.723E+02   -.117E+01 -.864E-01 0.802E+02   0.155E+00 0.407E-01 -.787E+01   -.182E-04 0.189E-04 0.124E-03
 -----------------------------------------------------------------------------------------------
   0.457E-01 0.172E-01 0.140E-01   0.599E-12 -.474E-12 0.725E-12   -.453E-01 -.170E-01 -.127E-01   0.205E-04 -.929E-05 -.596E-04
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      2.85580      0.71424      0.47629        -0.066278      0.017329     -0.044306
      2.95739      0.75211      7.35108        -0.005752      0.004566     -0.011668
      2.85785      0.69426     14.30828        -0.013807     -0.007580     -0.005874
      1.91941      7.57806      6.42637         0.014784      0.006339      0.007976
      1.82052      7.52045     13.38346         0.006219     -0.004870      0.012228
      1.92182      7.55831     20.25812         0.066851     -0.018412      0.045749
      7.53664      2.12084      0.46965        -0.017006      0.041471      0.028875
      7.44320      2.16288      7.36961         0.001025     -0.006769     -0.017007
      7.58760      2.10094     14.31944        -0.017965      0.045686      0.043168
     -2.80992      6.17155      6.41516         0.018174     -0.045174     -0.042848
     -2.66554      6.10959     13.36491        -0.000422      0.007530      0.018668
     -2.75953      6.15163     20.26483         0.017978     -0.039432     -0.026384
      3.93673      5.39651      0.45931         0.003500      0.015846      0.003013
      3.93286      5.34666      7.36301         0.010199     -0.002254     -0.004030
      3.93652      5.46314     14.30311        -0.004439     -0.006120      0.018206
      0.84116      2.80910      6.43140         0.003796      0.006586     -0.018159
      0.84486      2.92576     13.37159        -0.011879      0.002098      0.005846
      0.84054      2.87594     20.27522        -0.004527     -0.015867     -0.002642
      1.87675      7.56182      3.92062        -0.000296     -0.009467     -0.001882
      1.99979      7.63204     10.89177        -0.000926     -0.003993     -0.011306
      1.89678      7.56751     17.75328         0.020477     -0.007226     -0.027291
      2.88010      0.70468      2.98117        -0.018421      0.005567      0.024014
      2.77777      0.64027      9.84268         0.000421      0.004229      0.012971
      2.90098      0.71065     16.81409        -0.000049      0.008894      0.001494
     -2.67273      6.09623      3.91880        -0.003831      0.017562     -0.023162
     -2.77390      6.15792     10.86597         0.001614      0.002306      0.013429
     -2.75394      6.15383     17.76221         0.016037     -0.039511      0.011045
      7.53112      2.11869      2.97237        -0.014877      0.041319     -0.012974
      7.55184      2.11451      9.86854        -0.001023     -0.003005     -0.012233
      7.45014      2.17623     16.81578         0.004447     -0.017003      0.022017
      0.80814      2.88085      3.93238         0.012816      0.005252      0.004751
      0.81971      2.75798     10.87434        -0.000349     -0.005233      0.001827
      0.82194      2.79029     17.76850        -0.004105     -0.019339      0.021206
      3.95551      5.48211      2.96604         0.002507      0.018716     -0.022163
      3.95800      5.51459      9.86025         0.000496      0.006012     -0.001004
      3.96929      5.39141     16.80215        -0.014645     -0.005361     -0.006903
     -0.85675      4.03804      1.72692        -0.011887     -0.026885      0.007281
     -0.83872      4.01967      8.61930        -0.009421     -0.011429      0.004063
     -0.85550      4.04553     15.56619         0.010359      0.003856     -0.010438
      5.63303      4.22686      5.16852        -0.006222      0.000122      0.010276
      5.61648      4.25276     12.11518         0.012632      0.013890     -0.003935
      5.63407      4.23423     19.00757         0.019595      0.033446     -0.007367
      1.70654      5.50346      1.73576         0.000772      0.008718     -0.010981
      1.70987      5.53351      8.64427         0.015232     -0.000957     -0.006029
      1.71284      5.51785     15.57308        -0.015114     -0.006579     -0.015488
      3.06473      2.75445      5.16123         0.010435      0.008151      0.015953
      3.06787      2.73884     12.09035        -0.019393      0.002464      0.006017
      3.07090      2.76908     18.99889        -0.006746     -0.007273      0.010596
     -0.88371      6.98792      1.71387         0.009354     -0.062789      0.008036
     -0.87497      6.98308      8.60699         0.002753      0.016346     -0.000354
     -0.85409      6.99447     15.54697         0.000290     -0.033865      0.029493
      5.63159      1.27797      5.18759         0.000417      0.030379     -0.029128
      5.65260      1.28940     12.12752        -0.001523     -0.020941      0.000336
      5.66111      1.28457     19.02058        -0.008350      0.057397     -0.007904
      5.02534      1.01319      1.71072         0.030797      0.026257     -0.015852
      5.02430      1.01578      8.73449        -0.004939      0.002380     -0.002271
      5.03141      1.03346     15.53349         0.009543      0.020315     -0.016613
     -0.25396      7.23894      5.20085        -0.008236     -0.020417      0.016688
     -0.24656      7.25661     12.00028         0.005017     -0.002906      0.002513
     -0.24801      7.25935     19.02421        -0.033941     -0.029132      0.015834
      6.14419      3.80444      1.71985         0.015226     -0.014498      0.018471
      6.15195      3.85353      8.69159        -0.005223     -0.002720     -0.000336
      6.14356      3.82964     15.47276         0.018039     -0.000879      0.025218
     -1.36601      4.44285      5.26179        -0.016220      0.000468     -0.025772
     -1.37412      4.41889     12.04309         0.004944      0.003452      0.000734
     -1.36684      4.46823     19.01467        -0.011477      0.013258     -0.018249
      3.17530      3.40529      1.77596        -0.009212     -0.005479     -0.013025
      3.14477      3.40492      8.73100        -0.003148     -0.009916     -0.000086
      3.15656      3.39932     15.52866        -0.005486     -0.016070     -0.004267
      1.62095      4.87298      5.20573         0.004624      0.016953      0.004362
      1.63303      4.86757     12.00373         0.002434      0.009793      0.000125
      1.60200      4.86710     18.95861         0.008066      0.008015      0.012848
      0.04304      0.00273      1.62263         0.016555     -0.016588      0.028642
      9.54496      0.00374      8.26701         0.007581     -0.002187      0.000377
     -4.77393      8.26784     15.79360         0.000336     -0.000932     -0.037492
     -0.00078      0.00454      4.94114        -0.000654      0.000715      0.042056
     -4.76729      8.26873     12.46743        -0.007470      0.002231     -0.002233
     -0.04218     -0.00267     19.11191        -0.011512      0.017186     -0.039867
      1.20518      2.13556      1.77147         0.006978      0.001710      0.012765
      1.18160      2.04503      8.64609         0.007637     -0.003343      0.003699
      1.19266      2.07198     15.54054         0.013684     -0.009234     -0.004545
      3.58476      6.20039      5.19409        -0.012819      0.008769      0.004119
      3.59609      6.22746     12.08848        -0.007145      0.002810     -0.003775
      3.57222      6.13657     18.96294        -0.006583     -0.002483     -0.012488
      7.17926     -0.00242      1.74087         0.005121     -0.012235     -0.035671
      7.18649      0.00755      8.65087        -0.003854     -0.009972     -0.002935
      2.38567      8.27108     15.54300        -0.018895     -0.012251      0.022943
      2.39187      0.00142      5.19156         0.018671      0.012768     -0.022513
     -2.40875      8.26487     12.08369         0.003899      0.010627      0.002640
      2.37397      0.00245     18.99379        -0.004852      0.012919      0.035868
     -3.55673      6.15237      1.75709        -0.016043      0.009654      0.012426
      5.95134      6.23244      8.64454         0.001641      0.002003      0.006386
     -3.57182      6.19213     15.53909        -0.012346      0.021872     -0.026769
      8.34932      2.08031      5.19544         0.011552     -0.022090      0.026880
     -1.17359      2.04007     12.09003        -0.002132     -0.002409     -0.006611
     -1.21814      2.12037     18.97746         0.014934     -0.010424     -0.012267
      0.02695      5.52064      6.92684         0.003802     -0.000905      0.007750
      0.01959      5.51485     13.81185        -0.006437      0.007101     -0.003025
      0.02416      5.51768      0.00866        -0.031393      0.001214      0.004520
      4.75798      2.75749      6.92273         0.006613     -0.006970      0.002858
      4.75077      2.75186     13.80766        -0.004052      0.000986     -0.007734
      4.75323      2.75468     20.72594         0.031664     -0.000980     -0.004713
      4.78863      2.72770      3.47309        -0.016326     -0.021619     -0.002356
      4.80196      2.76595     10.40370        -0.006112     -0.004520      0.003755
      4.79793      2.75111     17.27600        -0.000633     -0.003153     -0.013030
     -0.02056      5.52118      3.45851         0.000756      0.003483      0.013715
     -0.02418      5.50650     10.33089         0.005908      0.004584     -0.004071
     -0.01104      5.54497     17.26146         0.016567      0.021752      0.002488
      3.66278      0.24691      1.72014         0.044315      0.047582      0.049554
      3.66915      0.24475      8.63474         0.010909     -0.021298      0.016447
      3.67924      0.25117     15.55218        -0.035642      0.045028     -0.048807
      1.09826      8.02118      5.18240         0.033095     -0.039686      0.047250
      1.10861      8.02763     12.09988        -0.012080      0.026409     -0.018972
      1.11455      8.02541     19.01443        -0.044684     -0.037798     -0.048463
      7.50840      3.04055      1.71965         0.018884     -0.009357     -0.013598
      7.49583      3.05887      8.63536         0.020456      0.030946      0.012031
      7.50191      3.05964     15.53886         0.005866     -0.009265     -0.014344
     -2.72429      5.21290      5.19573        -0.011859      0.004194      0.015574
     -2.71798      5.21362     12.09923        -0.024482     -0.034344     -0.015093
     -2.73097      5.23201     19.01488        -0.032122      0.001009      0.013326
      3.16116      4.96815      1.73431         0.000582      0.001977     -0.018265
      3.15359      4.96496      8.65017        -0.018651      0.007033     -0.001128
      3.15704      4.96104     15.54939         0.020443     -0.009478     -0.013745
      1.62040      3.31126      5.18502        -0.012990      0.007719      0.015065
      1.62409      3.30753     12.08451         0.024332     -0.009172     -0.001405
      1.61608      3.30430     19.00025         0.008714     -0.004946      0.019180
      0.01801      0.00974      3.96233         0.003346      0.007459     -0.044478
     -4.76505      8.26677     13.44549         0.000436     -0.000367      0.003521
      9.15447     -0.05587     20.01975        -0.040390      0.021862      0.040939
      0.39733      0.05563      0.71401         0.035861     -0.022126     -0.029827
      9.54279      0.00570      7.28892        -0.000537      0.000380     -0.001689
     -4.79290      8.26262     16.77251        -0.003178     -0.007467      0.039740
 -----------------------------------------------------------------------------------
    total drift:                                0.000422      0.000207      0.001188


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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -934.60699315 eV

  energy  without entropy=     -934.60699315  energy(sigma->0) =     -934.60699315
 
 d Force = 0.1937079E-02[ 0.892E-03, 0.298E-02]  d Energy = 0.1998846E-02-0.618E-04
 d Force =-0.1043335E+01[-0.105E+01,-0.103E+01]  d Ewald  =-0.1043333E+01-0.198E-05


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


    POTLOK:  cpu time    0.05: real time    0.05


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


 stress matrix after NEB project (eV)
    -46.43398      0.52862      1.50239
      0.52862    -43.85555     -0.25199
      1.50239     -0.25199    -45.57992
  FORCES: max atom, RMS     0.083073    0.032039
  FORCE total and by dimension    0.368103    0.066851
  Stress total and by dimension   78.499384   46.433980


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


    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   :      61330.67 KBytes
  max/ min on nodes  :       5750.86       4786.49

    ORTHCH:  cpu time    0.28: real time    0.28
     LOOP+:  cpu time   15.67: real time   15.88


----------------------------------------- Iteration   28(   1)  ---------------------------------------


    POTLOK:  cpu time    0.03: real time    0.03
    SETDIJ:  cpu time    0.01: real time    0.01
     EDDAV:  cpu time    2.54: real time    2.55
       DOS:  cpu time    0.00: real time    0.00
    CHARGE:  cpu time    0.04: real time    0.05
    MIXING:  cpu time    0.00: real time    0.00
    --------------------------------------------
      LOOP:  cpu time    2.64: real time    2.65

 eigenvalue-minimisations  :  4176
 total energy-change (2. order) : 0.1132194E-02  (-0.6309181E-01)
 number of electron     863.9999946 magnetization 
 augmentation part      122.8621988 magnetization 

 Broyden mixing:
  rms(total) = 0.15935E-01    rms(broyden)= 0.15850E-01
  rms(prec ) = 0.16268E-01
  weight for this iteration     100.00

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      3158.96111844
  Ewald energy   TEWEN  =    -49540.46049871
  -Hartree energ DENC   =    -17290.99184387
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      3631.63060936
  PAW double counting   =    101772.83268937  -101769.08387632
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -8040.18034266
  atomic energy  EATOM  =     67142.68628395
  ---------------------------------------------------
  free energy    TOTEN  =      -934.60586044 eV

  energy without entropy =     -934.60586044  energy(sigma->0) =     -934.60586044


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




----------------------------------------- Iteration   28(   2)  ---------------------------------------


    POTLOK:  cpu time    0.06: real time    0.06
    SETDIJ:  cpu time    0.01: real time    0.02
    EDDIAG:  cpu time    0.50: real time    0.51
  RMM-DIIS:  cpu time    0.73: real time    0.76
    ORTHCH:  cpu time    0.14: real time    0.14
       DOS:  cpu time    0.00: real time    0.00
    CHARGE:  cpu time    0.05: real time    0.05
    MIXING:  cpu time    0.00: real time    0.00
    --------------------------------------------
      LOOP:  cpu time    1.48: real time    1.54

 eigenvalue-minimisations  :  4176
 total energy-change (2. order) :-0.1497094E-02  (-0.1699001E-02)
 number of electron     863.9999946 magnetization 
 augmentation part      122.8621271 magnetization 

 Broyden mixing:
  rms(total) = 0.66168E-02    rms(broyden)= 0.65904E-02
  rms(prec ) = 0.69433E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.9775
  0.9775

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      3158.96111844
  Ewald energy   TEWEN  =    -49540.46049871
  -Hartree energ DENC   =    -17291.02118846
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      3631.63361824
  PAW double counting   =    101776.66051945  -101772.91318676
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -8040.15402369
  atomic energy  EATOM  =     67142.68628395
  ---------------------------------------------------
  free energy    TOTEN  =      -934.60735754 eV

  energy without entropy =     -934.60735754  energy(sigma->0) =     -934.60735754


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




----------------------------------------- Iteration   28(   3)  ---------------------------------------


    POTLOK:  cpu time    0.04: real time    0.04
    SETDIJ:  cpu time    0.01: real time    0.01
    EDDIAG:  cpu time    0.49: real time    0.50
  RMM-DIIS:  cpu time    0.98: real time    1.00
    ORTHCH:  cpu time    0.14: real time    0.15
       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    1.72: real time    1.77

 eigenvalue-minimisations  :  5155
 total energy-change (2. order) : 0.1174741E-03  (-0.5441768E-04)
 number of electron     863.9999946 magnetization 
 augmentation part      122.8620661 magnetization 

 Broyden mixing:
  rms(total) = 0.41325E-02    rms(broyden)= 0.41288E-02
  rms(prec ) = 0.43602E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.6607
  1.0504  2.2710

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      3158.96111844
  Ewald energy   TEWEN  =    -49540.46049871
  -Hartree energ DENC   =    -17291.03383092
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      3631.63478235
  PAW double counting   =    101777.52087141  -101773.77453639
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -8040.14143020
  atomic energy  EATOM  =     67142.68628395
  ---------------------------------------------------
  free energy    TOTEN  =      -934.60724006 eV

  energy without entropy =     -934.60724006  energy(sigma->0) =     -934.60724006


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




----------------------------------------- Iteration   28(   4)  ---------------------------------------


    POTLOK:  cpu time    0.04: real time    0.04
    SETDIJ:  cpu time    0.01: real time    0.01
    EDDIAG:  cpu time    0.46: real time    0.47
  RMM-DIIS:  cpu time    0.79: real time    0.80
    ORTHCH:  cpu time    0.14: real time    0.15
       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    1.50: real time    1.52

 eigenvalue-minimisations  :  4422
 total energy-change (2. order) : 0.2686554E-04  (-0.2770914E-04)
 number of electron     863.9999946 magnetization 
 augmentation part      122.8620754 magnetization 

 Broyden mixing:
  rms(total) = 0.12523E-02    rms(broyden)= 0.12507E-02
  rms(prec ) = 0.13239E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.3462
  2.2667  0.8859  0.8859

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      3158.96111844
  Ewald energy   TEWEN  =    -49540.46049871
  -Hartree energ DENC   =    -17291.03205487
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      3631.63497699
  PAW double counting   =    101778.76220589  -101775.01676443
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -8040.14248046
  atomic energy  EATOM  =     67142.68628395
  ---------------------------------------------------
  free energy    TOTEN  =      -934.60721320 eV

  energy without entropy =     -934.60721320  energy(sigma->0) =     -934.60721320


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




----------------------------------------- Iteration   28(   5)  ---------------------------------------


    POTLOK:  cpu time    0.04: real time    0.04
    SETDIJ:  cpu time    0.01: real time    0.01
    EDDIAG:  cpu time    0.49: real time    0.50
  RMM-DIIS:  cpu time    1.16: real time    1.18
    ORTHCH:  cpu time    0.13: real time    0.13
       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    1.88: real time    1.93

 eigenvalue-minimisations  :  6158
 total energy-change (2. order) : 0.4425805E-05  (-0.2470321E-05)
 number of electron     863.9999946 magnetization 
 augmentation part      122.8620576 magnetization 

 Broyden mixing:
  rms(total) = 0.74172E-03    rms(broyden)= 0.74159E-03
  rms(prec ) = 0.78101E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.4480
  2.2539  0.8625  1.3378  1.3378

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      3158.96111844
  Ewald energy   TEWEN  =    -49540.46049871
  -Hartree energ DENC   =    -17291.03106707
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      3631.63498109
  PAW double counting   =    101778.84940649  -101775.10389399
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -8040.14353898
  atomic energy  EATOM  =     67142.68628395
  ---------------------------------------------------
  free energy    TOTEN  =      -934.60720877 eV

  energy without entropy =     -934.60720877  energy(sigma->0) =     -934.60720877


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




----------------------------------------- Iteration   28(   6)  ---------------------------------------


    POTLOK:  cpu time    0.03: real time    0.04
    SETDIJ:  cpu time    0.01: real time    0.01
    EDDIAG:  cpu time    0.47: real time    0.48
  RMM-DIIS:  cpu time    0.97: real time    0.98
    ORTHCH:  cpu time    0.12: real time    0.13
       DOS:  cpu time    0.01: real time    0.01
    CHARGE:  cpu time    0.05: real time    0.05
    MIXING:  cpu time    0.00: real time    0.00
    --------------------------------------------
      LOOP:  cpu time    1.66: real time    1.74

 eigenvalue-minimisations  :  5395
 total energy-change (2. order) :-0.4386820E-06  (-0.1926389E-05)
 number of electron     863.9999946 magnetization 
 augmentation part      122.8620137 magnetization 

 Broyden mixing:
  rms(total) = 0.37514E-03    rms(broyden)= 0.37469E-03
  rms(prec ) = 0.40176E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.3916
  2.4161  1.0468  1.0468  1.2241  1.2241

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      3158.96111844
  Ewald energy   TEWEN  =    -49540.46049871
  -Hartree energ DENC   =    -17291.02863237
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      3631.63491713
  PAW double counting   =    101779.00443885  -101775.25865424
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -8040.14618226
  atomic energy  EATOM  =     67142.68628395
  ---------------------------------------------------
  free energy    TOTEN  =      -934.60720921 eV

  energy without entropy =     -934.60720921  energy(sigma->0) =     -934.60720921


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




----------------------------------------- Iteration   28(   7)  ---------------------------------------


    POTLOK:  cpu time    0.04: real time    0.03
    SETDIJ:  cpu time    0.04: real time    0.04
    EDDIAG:  cpu time    0.45: real time    0.45
  RMM-DIIS:  cpu time    0.73: real time    0.73
    ORTHCH:  cpu time    0.12: real time    0.12
       DOS:  cpu time    0.00: real time    0.00
    --------------------------------------------
      LOOP:  cpu time    1.38: real time    1.38

 eigenvalue-minimisations  :  3695
 total energy-change (2. order) : 0.3978494E-07  (-0.5184293E-06)
 number of electron     863.9999946 magnetization 
 augmentation part      122.8620137 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      3158.96111844
  Ewald energy   TEWEN  =    -49540.46049871
  -Hartree energ DENC   =    -17291.02804484
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      3631.63487525
  PAW double counting   =    101779.00007694  -101775.25423084
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -8040.14678936
  atomic energy  EATOM  =     67142.68628395
  ---------------------------------------------------
  free energy    TOTEN  =      -934.60720917 eV

  energy without entropy =     -934.60720917  energy(sigma->0) =     -934.60720917


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




 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 -71.5207       2 -71.4681       3 -71.4817       4 -71.4824       5 -71.4691
       6 -71.5211       7 -71.5035       8 -71.4664       9 -71.4886      10 -71.4885
      11 -71.4675      12 -71.5045      13 -71.5010      14 -71.4549      15 -71.4906
      16 -71.4908      17 -71.4559      18 -71.5022      19 -71.4691      20 -71.4730
      21 -71.4690      22 -71.4683      23 -71.4726      24 -71.4690      25 -71.4949
      26 -71.4906      27 -71.5464      28 -71.5455      29 -71.4904      30 -71.4946
      31 -71.5154      32 -71.4905      33 -71.5316      34 -71.5303      35 -71.4904
      36 -71.5148      37 -71.7516      38 -71.7216      39 -71.7016      40 -71.6999
      41 -71.7209      42 -71.7489      43 -71.7468      44 -71.7249      45 -71.7058
      46 -71.7041      47 -71.7240      48 -71.7451      49 -71.7148      50 -71.7190
      51 -71.7151      52 -71.7136      53 -71.7185      54 -71.7129      55 -71.6834
      56 -71.6898      57 -71.6905      58 -71.6906      59 -71.6904      60 -71.6842
      61 -71.7615      62 -71.6937      63 -71.6994      64 -71.6998      65 -71.6946
      66 -71.7633      67 -71.7487      68 -71.6862      69 -71.6937      70 -71.6942
      71 -71.6867      72 -71.7499      73 -71.3394      74 -71.0851      75 -71.1458
      76 -71.1456      77 -71.0855      78 -71.3402      79 -44.6737      80 -44.5819
      81 -44.6244      82 -44.6240      83 -44.5819      84 -44.6740      85 -44.6828
      86 -44.5989      87 -44.6032      88 -44.6026      89 -44.5990      90 -44.6837
      91 -44.6328      92 -44.5834      93 -44.6273      94 -44.6270      95 -44.5836
      96 -44.6330      97 -44.7877      98 -44.9537      99 -44.8896     100 -44.9527
     101 -44.7869     102 -44.8878     103 -44.8407     104 -44.8575     105 -44.9034
     106 -44.9048     107 -44.8585     108 -44.8424     109 -86.5397     110 -86.5345
     111 -86.5327     112 -86.5325     113 -86.5351     114 -86.5396     115 -86.5907
     116 -86.5384     117 -86.5425     118 -86.5424     119 -86.5389     120 -86.5910
     121 -86.5764     122 -86.5366     123 -86.5449     124 -86.5448     125 -86.5369
     126 -86.5769     127 -35.8125     128 -35.7641     129 -36.2883     130 -36.2828
     131 -35.7629     132 -35.8110
 
 
 
 E-fermi :   2.0556     XC(G=0): -10.0060     alpha+bet :-11.5698


 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -36.0603      2.00000
      2     -36.0594      2.00000
      3     -36.0208      2.00000
      4     -36.0193      2.00000
      5     -36.0029      2.00000
      6     -36.0013      2.00000
      7     -35.9799      2.00000
      8     -35.9790      2.00000
      9     -35.9601      2.00000
     10     -35.9584      2.00000
     11     -35.9101      2.00000
     12     -35.9093      2.00000
     13     -35.8051      2.00000
     14     -35.8041      2.00000
     15     -35.8015      2.00000
     16     -35.8009      2.00000
     17     -35.7612      2.00000
     18     -35.7610      2.00000
     19     -35.7510      2.00000
     20     -35.7507      2.00000
     21     -35.7470      2.00000
     22     -35.7466      2.00000
     23     -35.7276      2.00000
     24     -35.7270      2.00000
     25     -35.7221      2.00000
     26     -35.7216      2.00000
     27     -35.7078      2.00000
     28     -35.7070      2.00000
     29     -35.7057      2.00000
     30     -35.7044      2.00000
     31     -18.3244      2.00000
     32     -18.3003      2.00000
     33     -18.2929      2.00000
     34     -18.2887      2.00000
     35     -18.2713      2.00000
     36     -18.2591      2.00000
     37     -18.2540      2.00000
     38     -18.2483      2.00000
     39     -18.2465      2.00000
     40     -18.2236      2.00000
     41     -18.2204      2.00000
     42     -18.1701      2.00000
     43     -18.1685      2.00000
     44     -18.1601      2.00000
     45     -18.1506      2.00000
     46     -18.1497      2.00000
     47     -18.0734      2.00000
     48     -18.0628      2.00000
     49     -17.5649      2.00000
     50     -17.4507      2.00000
     51     -17.4455      2.00000
     52     -17.3034      2.00000
     53     -17.2965      2.00000
     54     -17.2712      2.00000
     55     -17.2489      2.00000
     56     -17.2455      2.00000
     57     -17.2354      2.00000
     58     -17.2321      2.00000
     59     -17.2308      2.00000
     60     -17.2259      2.00000
     61     -17.2142      2.00000
     62     -17.1866      2.00000
     63     -17.1862      2.00000
     64     -17.1813      2.00000
     65     -17.1775      2.00000
     66     -17.1731      2.00000
     67     -17.1625      2.00000
     68     -17.1464      2.00000
     69     -17.1293      2.00000
     70     -17.1119      2.00000
     71     -17.1086      2.00000
     72     -17.1054      2.00000
     73     -17.0888      2.00000
     74     -17.0885      2.00000
     75     -17.0795      2.00000
     76     -17.0784      2.00000
     77     -17.0745      2.00000
     78     -17.0738      2.00000
     79     -17.0687      2.00000
     80     -17.0562      2.00000
     81     -17.0534      2.00000
     82     -17.0448      2.00000
     83     -17.0444      2.00000
     84     -17.0376      2.00000
     85     -17.0374      2.00000
     86     -17.0309      2.00000
     87     -17.0291      2.00000
     88     -17.0064      2.00000
     89     -16.9913      2.00000
     90     -16.9654      2.00000
     91     -16.9613      2.00000
     92     -16.9499      2.00000
     93     -16.9353      2.00000
     94     -16.9324      2.00000
     95     -16.9276      2.00000
     96     -16.9271      2.00000
     97     -16.9122      2.00000
     98     -16.8969      2.00000
     99     -16.8917      2.00000
    100     -16.8885      2.00000
    101     -16.8852      2.00000
    102     -16.8815      2.00000
    103     -16.8793      2.00000
    104     -16.8740      2.00000
    105     -16.8723      2.00000
    106     -16.8641      2.00000
    107     -16.8632      2.00000
    108     -16.8618      2.00000
    109     -16.8566      2.00000
    110     -16.8545      2.00000
    111     -16.8479      2.00000
    112     -16.8438      2.00000
    113     -16.8422      2.00000
    114     -16.8360      2.00000
    115     -16.8357      2.00000
    116     -16.8045      2.00000
    117     -16.7993      2.00000
    118     -16.7890      2.00000
    119     -16.7814      2.00000
    120     -16.7732      2.00000
    121     -16.7677      2.00000
    122     -16.7379      2.00000
    123     -16.7321      2.00000
    124     -16.7007      2.00000
    125     -16.6982      2.00000
    126     -16.6959      2.00000
    127     -16.6854      2.00000
    128     -16.6815      2.00000
    129     -16.6800      2.00000
    130     -16.6752      2.00000
    131     -16.6447      2.00000
    132     -16.6407      2.00000
    133     -16.6389      2.00000
    134     -16.6355      2.00000
    135     -16.6128      2.00000
    136     -16.6117      2.00000
    137     -16.5916      2.00000
    138     -16.5891      2.00000
    139     -15.5862      2.00000
    140     -15.4447      2.00000
    141     -15.4394      2.00000
    142     -15.4379      2.00000
    143     -15.4236      2.00000
    144     -15.3853      2.00000
    145     -15.3815      2.00000
    146     -15.3764      2.00000
    147     -15.3756      2.00000
    148     -15.3623      2.00000
    149     -15.3538      2.00000
    150     -15.3503      2.00000
    151     -15.3195      2.00000
    152     -15.3188      2.00000
    153     -15.3165      2.00000
    154     -15.3053      2.00000
    155     -15.2656      2.00000
    156     -15.2436      2.00000
    157     -15.2393      2.00000
    158     -15.2330      2.00000
    159     -15.2304      2.00000
    160     -15.2257      2.00000
    161     -15.2242      2.00000
    162     -15.2073      2.00000
    163     -15.2023      2.00000
    164     -15.1922      2.00000
    165     -15.1905      2.00000
    166     -15.1878      2.00000
    167     -15.1862      2.00000
    168     -15.1777      2.00000
    169     -15.1721      2.00000
    170     -15.1702      2.00000
    171     -15.1679      2.00000
    172     -15.1592      2.00000
    173     -15.1457      2.00000
    174     -15.1371      2.00000
    175     -15.1111      2.00000
    176     -15.1015      2.00000
    177     -15.0929      2.00000
    178     -15.0869      2.00000
    179     -15.0861      2.00000
    180     -15.0845      2.00000
    181     -15.0761      2.00000
    182     -15.0585      2.00000
    183     -15.0518      2.00000
    184     -15.0402      2.00000
    185     -15.0399      2.00000
    186     -15.0378      2.00000
    187     -15.0320      2.00000
    188     -15.0225      2.00000
    189     -15.0099      2.00000
    190     -14.9802      2.00000
    191     -14.9516      2.00000
    192     -14.9476      2.00000
    193     -14.9308      2.00000
    194     -14.8300      2.00000
    195     -14.7456      2.00000
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    197     -14.6528      2.00000
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    420       1.6033      2.00000
    421       1.6126      2.00000
    422       1.6333      2.00000
    423       1.6380      2.00000
    424       1.6616      2.00000
    425       1.6622      2.00000
    426       1.7380      2.00000
    427       1.7783      2.00000
    428       1.7787      2.00000
    429       1.7980      2.00000
    430       1.8004      2.00000
    431       1.8078      2.00000
    432       1.8189      2.00000
    433       7.6087      0.00000
    434       8.1121      0.00000
    435       8.1283      0.00000
    436       8.1738      0.00000
    437       8.2008      0.00000
    438       8.4130      0.00000
    439       8.4490      0.00000
    440       8.4557      0.00000
    441       8.4698      0.00000
    442       8.4857      0.00000
    443       8.5154      0.00000
    444       8.5509      0.00000
    445       8.5534      0.00000
    446       8.6054      0.00000
    447       8.6322      0.00000
    448       8.6557      0.00000
    449       8.6735      0.00000
    450       8.7565      0.00000
    451       8.7726      0.00000
    452       8.7845      0.00000
    453       8.8314      0.00000
    454       8.8411      0.00000
    455       8.8778      0.00000
    456       8.8816      0.00000
    457       8.8942      0.00000
    458       8.8973      0.00000
    459       8.9161      0.00000
    460       8.9200      0.00000
    461       8.9364      0.00000
    462       8.9706      0.00000
    463       8.9790      0.00000
    464       8.9909      0.00000
    465       9.0240      0.00000
    466       9.0760      0.00000
    467       9.0864      0.00000
    468       9.0966      0.00000
    469       9.1292      0.00000
    470       9.1433      0.00000
    471       9.1467      0.00000
    472       9.1630      0.00000
    473       9.1637      0.00000
    474       9.1808      0.00000
    475       9.2162      0.00000
    476       9.2284      0.00000
    477       9.2342      0.00000
    478       9.2419      0.00000
    479       9.2530      0.00000
    480       9.2767      0.00000
    481       9.3034      0.00000
    482       9.3200      0.00000
    483       9.3214      0.00000
    484       9.3459      0.00000
    485       9.3606      0.00000
    486       9.3640      0.00000
    487       9.3694      0.00000
    488       9.3884      0.00000
    489       9.3928      0.00000
    490       9.3953      0.00000
    491       9.4061      0.00000
    492       9.4098      0.00000
    493       9.4234      0.00000
    494       9.4392      0.00000
    495       9.4485      0.00000
    496       9.4532      0.00000
    497       9.4570      0.00000
    498       9.4738      0.00000
    499       9.4811      0.00000
    500       9.4881      0.00000
    501       9.4902      0.00000
    502       9.5016      0.00000
    503       9.5151      0.00000
    504       9.5481      0.00000
    505       9.5617      0.00000
    506       9.5745      0.00000
    507       9.5909      0.00000
    508       9.6096      0.00000
    509       9.6414      0.00000
    510       9.6503      0.00000
    511       9.6755      0.00000
    512       9.6864      0.00000
    513       9.6989      0.00000
    514       9.7096      0.00000
    515       9.7492      0.00000
    516       9.7516      0.00000
    517       9.7581      0.00000
    518       9.7863      0.00000
    519       9.8097      0.00000
    520       9.8422      0.00000
    521       9.8462      0.00000
    522       9.8709      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
 12.378 -15.077   0.025  -0.066  -0.042  -0.032   0.083   0.052
-15.077  18.384  -0.032   0.084   0.053   0.041  -0.106  -0.067
  0.025  -0.032  -8.572   0.029   0.020  10.315  -0.038  -0.027
 -0.066   0.084   0.029  -8.647  -0.052  -0.038  10.416   0.069
 -0.042   0.053   0.020  -0.052  -8.598  -0.027   0.069  10.350
 -0.032   0.041  10.315  -0.038  -0.027 -12.264   0.051   0.036
  0.083  -0.106  -0.038  10.416   0.069   0.051 -12.400  -0.093
  0.052  -0.067  -0.027   0.069  10.350   0.036  -0.093 -12.311
 total augmentation occupancy for first ion, spin component:           1
  2.916   0.521  -0.095   0.250   0.161  -0.041   0.110   0.070
  0.521   0.138  -0.089   0.234   0.148  -0.022   0.061   0.039
 -0.095  -0.089   2.212  -0.043  -0.043   0.265  -0.040  -0.031
  0.250   0.234  -0.043   2.378   0.109  -0.040   0.378   0.078
  0.161   0.148  -0.043   0.109   2.256  -0.030   0.078   0.302
 -0.041  -0.022   0.265  -0.040  -0.030   0.036  -0.012  -0.009
  0.110   0.061  -0.040   0.378   0.078  -0.012   0.070   0.023
  0.070   0.039  -0.031   0.078   0.302  -0.009   0.023   0.047


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


    CHARGE:  cpu time    0.05: real time    0.05
    FORLOC:  cpu time    0.01: real time    0.01
    FORNL :  cpu time    0.44: real time    0.44
    STRESS:  cpu time    1.33: real time    1.33
    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  3158.96112  3158.96112  3158.96112
  Ewald  -16836.70294-16860.18225-15844.04360    22.90003     3.23844   -84.34865
  Hartree  5622.68593  5605.59166  6062.74855    12.06201    -0.83927   -23.86224
  E(xc)   -4053.21803 -4053.34551 -4048.56273     0.07432    -0.01661    -0.28204
  Local   -2049.45724 -2012.11785 -3399.20672   -33.83063    -4.03816    91.03291
  n-local -2180.53688 -2180.82637 -2195.67425    -0.26231     0.48128    -0.36044
  augment  1164.09923  1164.32202  1164.04655     0.00137     0.09209     1.09011
  Kinetic 15127.72728 15133.82147 15056.23221    -0.45724     0.83116    18.20476
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total     -46.44153   -43.77571   -45.49886     0.48755    -0.25106     1.47441
  in kB     -45.41392   -42.80709   -44.49211     0.47677    -0.24551     1.44179
  external pressure =      -44.24 kB  Pullay stress =        0.00 kB


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

  length of vectors
     9.552156448  9.552156448 20.734550476     0.120883755  0.120883755  0.048228680


 FORCES acting on ions
    electron-ion (+dipol)            ewald-force                    non-local-force                 convergence-correction
 -----------------------------------------------------------------------------------------------
   0.876E+02 -.216E+00 0.102E+03   -.105E+03 0.106E+02 -.129E+03   0.169E+02 -.103E+02 0.268E+02   -.720E-03 -.294E-03 0.997E-03
   0.831E+02 -.231E+01 0.916E+02   -.983E+02 0.137E+02 -.119E+03   0.152E+02 -.113E+02 0.277E+02   0.394E-05 -.270E-03 -.207E-03
   0.932E+02 0.618E+01 0.112E+03   -.110E+03 0.333E+01 -.139E+03   0.172E+02 -.952E+01 0.270E+02   -.659E-03 -.542E-03 0.455E-03
   -.932E+02 -.618E+01 -.113E+03   0.110E+03 -.333E+01 0.140E+03   -.172E+02 0.952E+01 -.270E+02   0.646E-03 0.561E-03 -.446E-03
   -.831E+02 0.230E+01 -.916E+02   0.983E+02 -.136E+02 0.119E+03   -.152E+02 0.113E+02 -.277E+02   -.748E-05 0.263E-03 0.200E-03
   -.877E+02 0.213E+00 -.102E+03   0.105E+03 -.106E+02 0.129E+03   -.169E+02 0.103E+02 -.268E+02   0.717E-03 0.292E-03 -.102E-02
   -.444E+02 0.755E+02 0.997E+02   0.446E+02 -.954E+02 -.127E+03   -.250E+00 0.199E+02 0.273E+02   -.969E-04 0.951E-03 -.589E-03
   -.403E+02 0.756E+02 0.928E+02   0.386E+02 -.949E+02 -.120E+03   0.164E+01 0.194E+02 0.276E+02   0.102E-04 0.235E-03 -.205E-03
   -.515E+02 0.785E+02 0.110E+03   0.531E+02 -.987E+02 -.136E+03   -.163E+01 0.203E+02 0.266E+02   -.291E-03 0.512E-03 -.469E-04
   0.515E+02 -.785E+02 -.110E+03   -.531E+02 0.987E+02 0.136E+03   0.163E+01 -.203E+02 -.266E+02   0.288E-03 -.521E-03 0.556E-04
   0.403E+02 -.756E+02 -.928E+02   -.387E+02 0.950E+02 0.120E+03   -.163E+01 -.194E+02 -.276E+02   -.814E-05 -.234E-03 0.199E-03
   0.444E+02 -.756E+02 -.997E+02   -.446E+02 0.954E+02 0.127E+03   0.264E+00 -.199E+02 -.273E+02   0.115E-03 -.970E-03 0.564E-03
   -.419E+02 -.785E+02 0.997E+02   0.589E+02 0.877E+02 -.127E+03   -.170E+02 -.920E+01 0.277E+02   0.414E-03 0.100E-03 -.255E-03
   -.425E+02 -.718E+02 0.930E+02   0.595E+02 0.798E+02 -.121E+03   -.171E+02 -.792E+01 0.278E+02   0.259E-03 -.105E-03 -.341E-03
   -.415E+02 -.831E+02 0.112E+03   0.582E+02 0.935E+02 -.139E+03   -.167E+02 -.104E+02 0.271E+02   0.185E-03 -.278E-03 -.559E-06
   0.415E+02 0.831E+02 -.112E+03   -.582E+02 -.935E+02 0.139E+03   0.167E+02 0.105E+02 -.271E+02   -.184E-03 0.288E-03 -.157E-05
   0.425E+02 0.719E+02 -.930E+02   -.596E+02 -.798E+02 0.121E+03   0.171E+02 0.792E+01 -.279E+02   -.260E-03 0.107E-03 0.327E-03
   0.419E+02 0.785E+02 -.997E+02   -.589E+02 -.877E+02 0.127E+03   0.170E+02 0.921E+01 -.277E+02   -.408E-03 -.943E-04 0.233E-03
   -.875E+02 -.257E+00 0.961E+02   0.104E+03 -.101E+02 -.123E+03   -.166E+02 0.103E+02 0.273E+02   0.174E-03 -.167E-03 -.418E-03
   -.105E+03 -.706E+01 0.106E+03   0.124E+03 -.143E+01 -.133E+03   -.187E+02 0.849E+01 0.265E+02   -.214E-03 0.176E-03 0.666E-04
   -.897E+02 -.482E+01 0.107E+03   0.106E+03 -.518E+01 -.134E+03   -.166E+02 0.999E+01 0.273E+02   -.226E-02 -.145E-02 -.299E-05
   0.897E+02 0.482E+01 -.107E+03   -.106E+03 0.518E+01 0.134E+03   0.166E+02 -.999E+01 -.273E+02   0.225E-02 0.146E-02 0.255E-04
   0.105E+03 0.704E+01 -.106E+03   -.124E+03 0.146E+01 0.133E+03   0.187E+02 -.849E+01 -.265E+02   0.216E-03 -.191E-03 -.448E-04
   0.875E+02 0.263E+00 -.961E+02   -.104E+03 0.101E+02 0.123E+03   0.166E+02 -.103E+02 -.273E+02   -.183E-03 0.179E-03 0.384E-03
   0.447E+02 -.748E+02 0.929E+02   -.432E+02 0.940E+02 -.120E+03   -.150E+01 -.191E+02 0.272E+02   -.269E-03 -.237E-03 -.560E-03
   0.588E+02 -.851E+02 0.105E+03   -.598E+02 0.105E+03 -.132E+03   0.986E+00 -.199E+02 0.269E+02   0.465E-04 0.254E-04 -.103E-03
   0.466E+02 -.763E+02 0.107E+03   -.469E+02 0.958E+02 -.134E+03   0.388E+00 -.196E+02 0.271E+02   -.196E-02 0.162E-03 0.747E-03
   -.466E+02 0.762E+02 -.107E+03   0.469E+02 -.957E+02 0.134E+03   -.376E+00 0.196E+02 -.271E+02   0.196E-02 -.168E-03 -.743E-03
   -.588E+02 0.851E+02 -.105E+03   0.598E+02 -.105E+03 0.132E+03   -.986E+00 0.199E+02 -.269E+02   -.421E-04 -.154E-04 0.122E-03
   -.446E+02 0.748E+02 -.928E+02   0.431E+02 -.940E+02 0.120E+03   0.151E+01 0.191E+02 -.272E+02   0.263E-03 0.242E-03 0.533E-03
   0.449E+02 0.757E+02 0.896E+02   -.626E+02 -.846E+02 -.116E+03   0.178E+02 0.887E+01 0.266E+02   0.826E-04 0.240E-03 -.728E-03
   0.455E+02 0.953E+02 0.105E+03   -.625E+02 -.107E+03 -.131E+03   0.170E+02 0.114E+02 0.264E+02   -.543E-04 -.209E-03 0.919E-04
   0.425E+02 0.828E+02 0.107E+03   -.593E+02 -.935E+02 -.134E+03   0.168E+02 0.107E+02 0.270E+02   -.363E-03 -.271E-03 0.722E-03
   -.425E+02 -.828E+02 -.107E+03   0.593E+02 0.935E+02 0.134E+03   -.169E+02 -.107E+02 -.270E+02   0.368E-03 0.275E-03 -.717E-03
   -.456E+02 -.953E+02 -.105E+03   0.626E+02 0.107E+03 0.131E+03   -.170E+02 -.114E+02 -.264E+02   0.370E-04 0.213E-03 -.714E-04
   -.448E+02 -.757E+02 -.896E+02   0.626E+02 0.846E+02 0.116E+03   -.178E+02 -.886E+01 -.266E+02   -.657E-04 -.232E-03 0.717E-03
   -.593E+02 -.293E+02 -.172E+01   0.845E+02 0.493E+02 0.178E+01   -.252E+02 -.200E+02 -.587E-01   -.157E-04 0.717E-03 -.431E-03
   -.645E+02 -.218E+02 -.479E+01   0.903E+02 0.406E+02 0.418E+01   -.259E+02 -.188E+02 0.608E+00   -.223E-04 0.473E-04 -.133E-03
   -.643E+02 -.275E+02 0.599E+01   0.900E+02 0.473E+02 -.550E+01   -.256E+02 -.197E+02 -.495E+00   -.307E-03 -.153E-03 0.676E-03
   0.643E+02 0.275E+02 -.601E+01   -.899E+02 -.472E+02 0.553E+01   0.256E+02 0.197E+02 0.491E+00   0.301E-03 0.144E-03 -.677E-03
   0.644E+02 0.218E+02 0.481E+01   -.903E+02 -.406E+02 -.421E+01   0.258E+02 0.188E+02 -.605E+00   0.256E-06 -.619E-04 0.148E-03
   0.593E+02 0.293E+02 0.171E+01   -.844E+02 -.493E+02 -.177E+01   0.252E+02 0.200E+02 0.593E-01   -.465E-04 -.762E-03 0.420E-03
   0.550E+02 -.453E+02 -.479E+01   -.849E+02 0.574E+02 0.511E+01   0.298E+02 -.121E+02 -.326E+00   0.547E-03 -.369E-03 -.483E-03
   0.506E+02 -.463E+02 -.967E+01   -.798E+02 0.592E+02 0.966E+01   0.292E+02 -.128E+02 -.348E-02   -.599E-05 0.150E-03 -.151E-03
   0.557E+02 -.402E+02 0.757E+01   -.856E+02 0.529E+02 -.711E+01   0.298E+02 -.127E+02 -.472E+00   0.151E-03 -.645E-03 -.772E-04
   -.557E+02 0.402E+02 -.759E+01   0.855E+02 -.529E+02 0.713E+01   -.298E+02 0.127E+02 0.473E+00   -.138E-03 0.637E-03 0.657E-04
   -.506E+02 0.463E+02 0.970E+01   0.797E+02 -.592E+02 -.970E+01   -.292E+02 0.128E+02 0.580E-02   0.353E-04 -.173E-03 0.175E-03
   -.550E+02 0.453E+02 0.479E+01   0.848E+02 -.574E+02 -.510E+01   -.298E+02 0.121E+02 0.323E+00   -.496E-03 0.352E-03 0.478E-03
   0.648E+01 0.676E+02 -.638E+00   -.281E+01 -.999E+02 0.483E+00   -.365E+01 0.321E+02 0.160E+00   -.115E-02 0.506E-03 0.148E-03
   0.123E+02 0.663E+02 -.550E+01   -.875E+01 -.980E+02 0.486E+01   -.351E+01 0.317E+02 0.642E+00   0.789E-04 -.332E-04 -.484E-04
   0.110E+02 0.682E+02 0.109E+02   -.714E+01 -.100E+03 -.114E+02   -.390E+01 0.321E+02 0.559E+00   -.569E-03 0.202E-03 0.869E-03
   -.110E+02 -.682E+02 -.109E+02   0.714E+01 0.100E+03 0.114E+02   0.390E+01 -.321E+02 -.556E+00   0.561E-03 -.208E-03 -.873E-03
   -.123E+02 -.662E+02 0.551E+01   0.877E+01 0.979E+02 -.487E+01   0.351E+01 -.317E+02 -.639E+00   -.828E-04 0.683E-04 0.644E-04
   -.650E+01 -.676E+02 0.632E+00   0.283E+01 0.998E+02 -.478E+00   0.365E+01 -.321E+02 -.159E+00   0.115E-02 -.466E-03 -.159E-03
   -.888E+02 0.136E+02 0.401E+00   0.117E+03 0.885E+00 -.719E+00   -.285E+02 -.145E+02 0.300E+00   0.196E-03 -.303E-03 -.144E-02
   -.870E+02 0.123E+02 -.150E+02   0.116E+03 0.236E+01 0.171E+02   -.286E+02 -.147E+02 -.207E+01   0.931E-04 -.180E-04 0.105E-03
   -.853E+02 0.117E+02 0.102E+02   0.114E+03 0.321E+01 -.106E+02   -.284E+02 -.149E+02 0.432E+00   -.103E-03 0.974E-04 -.800E-04
   0.853E+02 -.117E+02 -.101E+02   -.114E+03 -.321E+01 0.106E+02   0.284E+02 0.149E+02 -.427E+00   0.878E-04 -.706E-04 0.824E-04
   0.870E+02 -.123E+02 0.150E+02   -.116E+03 -.234E+01 -.171E+02   0.286E+02 0.147E+02 0.207E+01   -.922E-04 0.235E-05 -.969E-04
   0.889E+02 -.136E+02 -.448E+00   -.117E+03 -.885E+00 0.775E+00   0.285E+02 0.145E+02 -.309E+00   -.162E-03 0.310E-03 0.143E-02
   0.344E+02 -.743E+02 -.262E+01   -.617E+02 0.906E+02 0.256E+01   0.274E+02 -.164E+02 0.713E-01   -.713E-03 -.619E-03 0.676E-03
   0.336E+02 -.831E+02 -.845E+01   -.606E+02 0.101E+03 0.946E+01   0.270E+02 -.177E+02 -.101E+01   0.697E-04 0.600E-05 -.255E-03
   0.315E+02 -.788E+02 0.148E+02   -.587E+02 0.957E+02 -.163E+02   0.272E+02 -.169E+02 0.152E+01   -.208E-03 -.175E-05 0.108E-02
   -.315E+02 0.788E+02 -.148E+02   0.587E+02 -.957E+02 0.163E+02   -.272E+02 0.169E+02 -.153E+01   0.200E-03 -.140E-04 -.107E-02
   -.335E+02 0.831E+02 0.847E+01   0.605E+02 -.101E+03 -.948E+01   -.270E+02 0.177E+02 0.101E+01   -.593E-04 -.645E-05 0.263E-03
   -.344E+02 0.743E+02 0.263E+01   0.617E+02 -.906E+02 -.258E+01   -.274E+02 0.164E+02 -.688E-01   0.689E-03 0.633E-03 -.688E-03
   0.461E+02 0.660E+02 -.652E+01   -.468E+02 -.979E+02 0.746E+01   0.623E+00 0.318E+02 -.956E+00   -.276E-05 -.153E-03 -.518E-03
   0.542E+02 0.716E+02 -.150E+02   -.558E+02 -.104E+03 0.168E+02   0.160E+01 0.322E+02 -.183E+01   -.210E-03 0.137E-03 -.596E-04
   0.543E+02 0.690E+02 0.679E+01   -.556E+02 -.101E+03 -.701E+01   0.132E+01 0.321E+02 0.216E+00   -.332E-03 -.907E-04 0.296E-03
   -.543E+02 -.690E+02 -.679E+01   0.556E+02 0.101E+03 0.701E+01   -.133E+01 -.321E+02 -.214E+00   0.343E-03 0.709E-04 -.301E-03
   -.542E+02 -.716E+02 0.150E+02   0.558E+02 0.104E+03 -.168E+02   -.161E+01 -.322E+02 0.183E+01   0.194E-03 -.131E-03 0.714E-04
   -.461E+02 -.660E+02 0.650E+01   0.468E+02 0.979E+02 -.744E+01   -.630E+00 -.318E+02 0.955E+00   -.639E-05 0.140E-03 0.507E-03
   0.178E+02 0.456E+01 -.449E+02   -.298E+02 -.643E+01 0.765E+02   0.121E+02 0.185E+01 -.315E+02   -.164E-03 0.731E-03 0.195E-03
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   0.188E+01 0.346E+00 -.361E+02   -.254E+01 -.514E+00 0.686E+02   0.662E+00 0.171E+00 -.324E+02   0.607E-03 -.399E-03 -.771E-03
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   -.749E+01 -.112E+03 -.757E+01   0.613E+01 0.110E+03 0.790E+01   0.134E+01 0.151E+01 -.314E+00   0.345E-04 -.578E-03 -.477E-03
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   0.782E+00 -.469E+01 -.514E+02   -.830E+00 0.467E+01 0.516E+02   0.206E-01 0.202E-01 -.172E+00   -.532E-03 -.233E-03 -.161E-03
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   -.208E+01 0.180E+01 0.684E+02   0.204E+01 -.177E+01 -.684E+02   0.354E-01 -.357E-01 0.617E-01   0.322E-03 0.341E-04 0.686E-03
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   0.298E+01 0.274E+01 -.493E+02   -.296E+01 -.272E+01 0.493E+02   -.297E-01 -.194E-01 0.193E-01   0.173E-03 -.702E-04 0.354E-04
   0.387E+01 0.176E+01 -.439E+02   -.378E+01 -.187E+01 0.441E+02   -.996E-01 0.106E+00 -.171E+00   0.494E-03 0.191E-03 0.989E-03
   -.387E+01 -.176E+01 0.440E+02   0.378E+01 0.188E+01 -.441E+02   0.993E-01 -.106E+00 0.167E+00   -.497E-03 -.203E-03 -.102E-02
   -.297E+01 -.274E+01 0.494E+02   0.295E+01 0.273E+01 -.494E+02   0.292E-01 0.195E-01 -.195E-01   -.170E-03 0.682E-04 0.463E-05
   0.590E+01 0.297E+01 0.588E+02   -.571E+01 -.284E+01 -.591E+02   -.172E+00 -.990E-01 0.324E+00   0.712E-04 0.461E-04 0.131E-02
   0.880E+01 0.408E+02 -.852E+00   -.971E+01 -.401E+02 0.105E+01   0.963E+00 -.583E+00 -.122E+00   -.144E-04 0.110E-03 -.161E-03
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   -.401E+02 -.122E+02 -.610E+01   0.399E+02 0.108E+02 0.594E+01   0.220E+00 0.140E+01 0.174E+00   -.413E-04 0.248E-04 -.132E-03
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   0.373E+02 0.118E+02 0.242E+01   -.374E+02 -.104E+02 -.224E+01   -.241E-02 -.133E+01 -.166E+00   -.454E-04 -.164E-03 0.306E-03
   0.290E+02 -.315E+02 -.400E+01   -.278E+02 0.321E+02 0.382E+01   -.114E+01 -.582E+00 0.170E+00   0.192E-03 -.408E-04 -.361E-03
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   0.312E+02 -.288E+02 0.881E+01   -.302E+02 0.293E+02 -.883E+01   -.976E+00 -.499E+00 -.114E-01   -.129E-03 -.765E-04 0.356E-03
   -.312E+02 0.288E+02 -.883E+01   0.302E+02 -.293E+02 0.884E+01   0.986E+00 0.497E+00 0.136E-01   0.117E-03 0.822E-04 -.365E-03
   -.305E+02 0.288E+02 0.800E+01   0.292E+02 -.293E+02 -.777E+01   0.132E+01 0.480E+00 -.224E+00   -.656E-04 -.225E-04 0.110E-03
   -.290E+02 0.316E+02 0.399E+01   0.279E+02 -.322E+02 -.381E+01   0.115E+01 0.577E+00 -.168E+00   -.214E-03 0.466E-04 0.357E-03
   -.103E+01 -.510E-01 0.724E+02   0.120E+01 0.101E+00 -.803E+02   -.158E+00 -.425E-01 0.789E+01   0.256E-04 -.310E-04 -.975E-04
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   0.201E+02 0.240E+01 -.663E+02   -.231E+02 -.280E+01 0.736E+02   0.290E+01 0.421E+00 -.725E+01   -.126E-04 -.232E-04 -.975E-05
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   0.219E+00 -.142E+00 0.707E+02   -.235E+00 0.156E+00 -.786E+02   0.156E-01 -.145E-01 0.789E+01   0.188E-04 -.138E-04 -.491E-04
   0.105E+01 0.513E-01 -.723E+02   -.121E+01 -.101E+00 0.803E+02   0.159E+00 0.426E-01 -.789E+01   -.245E-04 0.323E-04 0.977E-04
 -----------------------------------------------------------------------------------------------
   0.448E-01 0.208E-01 0.202E-01   -.342E-12 -.626E-12 -.782E-12   -.442E-01 -.207E-01 -.194E-01   -.738E-04 -.282E-04 0.264E-04
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      2.85448      0.71411      0.47766        -0.075417      0.021959     -0.062896
      2.95739      0.75208      7.35120        -0.006099      0.006171     -0.014719
      2.85686      0.69369     14.30857        -0.010254     -0.010870      0.001662
      1.92040      7.57866      6.42609         0.011593      0.008986      0.000686
      1.82051      7.52047     13.38333         0.006727     -0.006684      0.015943
      1.92314      7.55845     20.25675         0.076215     -0.023500      0.064406
      7.53655      2.12199      0.46905        -0.019346      0.043534      0.031034
      7.44332      2.16305      7.36953        -0.000279     -0.011831     -0.022028
      7.58723      2.10174     14.31894        -0.020969      0.050099      0.053606
     -2.80957      6.17075      6.41566         0.021422     -0.049385     -0.053455
     -2.66567      6.10942     13.36499         0.001085      0.012975      0.024242
     -2.75944      6.15046     20.26542         0.020633     -0.040550     -0.027375
      3.93708      5.39678      0.45893         0.006485      0.012649      0.003453
      3.93301      5.34654      7.36293         0.011419     -0.002706     -0.003752
      3.93680      5.46284     14.30273        -0.005226     -0.008954      0.025981
      0.84089      2.80940      6.43178         0.004121      0.009547     -0.025859
      0.84472      2.92589     13.37165        -0.013616      0.002326      0.006491
      0.84020      2.87567     20.27559        -0.008096     -0.012840     -0.002336
      1.87703      7.56143      3.92042         0.000206     -0.007232     -0.008059
      1.99958      7.63216     10.89168         0.001355     -0.006153     -0.012493
      1.89403      7.56551     17.75231         0.025263     -0.006942     -0.031021
      2.88285      0.70669      2.98216        -0.022770      0.004828      0.026603
      2.77798      0.64015      9.84278        -0.001968      0.006368      0.014289
      2.90069      0.71105     16.81427        -0.000516      0.006167      0.008023
     -2.67301      6.09627      3.91894        -0.000895      0.019767     -0.024708
     -2.77384      6.15799     10.86592         0.002403      0.002911      0.015900
     -2.75652      6.15444     17.76256         0.020601     -0.039339      0.015223
      7.53370      2.11807      2.97204        -0.019356      0.041893     -0.017710
      7.55177      2.11444      9.86859        -0.001627     -0.003701     -0.014447
      7.45041      2.17620     16.81563         0.001955     -0.019117      0.023805
      0.80845      2.88116      3.93247         0.011553      0.005887      0.005622
      0.81975      2.75778     10.87441        -0.002066     -0.005112      0.001627
      0.82190      2.78993     17.76888        -0.004770     -0.012827      0.026856
      3.95557      5.48247      2.96566         0.002484      0.012053     -0.028581
      3.95795      5.51478      9.86017         0.002184      0.005918     -0.000685
      3.96899      5.39111     16.80204        -0.014007     -0.006067     -0.008279
     -0.85690      4.03889      1.72686        -0.024450     -0.031365      0.006420
     -0.83871      4.01960      8.61937        -0.014464     -0.015480      0.004621
     -0.85576      4.04567     15.56651         0.016030      0.009864     -0.009336
      5.63330      4.22672      5.16821        -0.010771     -0.004890      0.009065
      5.61645      4.25282     12.11512         0.018782      0.018882     -0.004521
      5.63417      4.23335     19.00763         0.035400      0.040660     -0.006367
      1.70692      5.50315      1.73551        -0.005637      0.011646     -0.015144
      1.70991      5.53368      8.64415         0.018286     -0.001512     -0.006721
      1.71310      5.51717     15.57208        -0.027259     -0.000189     -0.012155
      3.06449      2.75513      5.16222         0.020951      0.002504      0.012734
      3.06786      2.73866     12.09047        -0.024281      0.003670      0.006618
      3.07056      2.76939     18.99914        -0.003390     -0.009331      0.014711
     -0.88508      6.98832      1.71465         0.014997     -0.082249      0.005046
     -0.87471      6.98311      8.60706         0.001849      0.020998     -0.001577
     -0.85477      6.99455     15.54753         0.005024     -0.048694      0.031240
      5.63226      1.27788      5.18703        -0.004040      0.044237     -0.030870
      5.65234      1.28940     12.12745        -0.000175     -0.027413      0.001548
      5.66249      1.28419     19.01980        -0.013368      0.074178     -0.005134
      5.02607      1.01253      1.70896         0.027946      0.024586     -0.019453
      5.02444      1.01586      8.73465        -0.005782      0.003613     -0.004992
      5.03077      1.03357     15.53288         0.011647      0.018240     -0.013240
     -0.25334      7.23886      5.20147        -0.009804     -0.019240      0.013174
     -0.24670      7.25653     12.00012         0.005814     -0.004145      0.005352
     -0.24872      7.26001     19.02597        -0.032126     -0.028294      0.019358
      6.14352      3.80314      1.72159         0.022096     -0.010382      0.017415
      6.15196      3.85347      8.69149        -0.006712     -0.003503      0.000067
      6.14320      3.82993     15.47348         0.022918     -0.002360      0.026212
     -1.36565      4.44256      5.26108        -0.020199      0.002197     -0.026790
     -1.37412      4.41895     12.04318         0.006624      0.004311      0.000387
     -1.36619      4.46953     19.01292        -0.016504      0.008730     -0.017269
      3.17520      3.40524      1.77540        -0.002903     -0.005815     -0.014429
      3.14451      3.40506      8.73106        -0.000353     -0.012862     -0.000017
      3.15614      3.39895     15.52846         0.000313     -0.012670     -0.003418
      1.62139      4.87334      5.20593        -0.001725      0.014157      0.003568
      1.63328      4.86743     12.00367        -0.000472      0.012935      0.000013
      1.60210      4.86715     18.95916         0.001433      0.009007      0.014130
      0.04316      0.00364      1.62317         0.016293     -0.021695      0.034626
      9.54524      0.00367      8.26697         0.006589     -0.001627      0.002628
     -4.77488      8.26829     15.79374         0.000737     -0.002006     -0.061330
      0.00018      0.00409      4.94098        -0.001303      0.002028      0.067447
     -4.76756      8.26880     12.46749        -0.006559      0.001635     -0.005428
     -0.04232     -0.00359     19.11142        -0.009121      0.022599     -0.050577
      1.20507      2.13576      1.77185         0.008377      0.001696      0.015103
      1.18159      2.04504      8.64618         0.007997     -0.003108      0.004324
      1.19210      2.07227     15.54072         0.016310     -0.011467     -0.006056
      3.58532      6.20011      5.19391        -0.015120      0.010804      0.005577
      3.59609      6.22746     12.08839        -0.007316      0.002426     -0.004419
      3.57233      6.13636     18.96256        -0.007692     -0.002835     -0.014768
      7.17981     -0.00303      1.74002         0.004821     -0.011401     -0.031400
      7.18655      0.00753      8.65049        -0.004483     -0.011791     -0.001296
      2.38502      8.27156     15.54261        -0.018953     -0.013438      0.023615
      2.39252      0.00093      5.19194         0.018756      0.014328     -0.023146
     -2.40881      8.26489     12.08407         0.004511      0.012634      0.001061
      2.37342      0.00305     18.99464        -0.004494      0.012510      0.031460
     -3.55703      6.15092      1.75743        -0.016200      0.019360      0.011222
      5.95129      6.23242      8.64483         0.002683      0.002081      0.005425
     -3.57228      6.19273     15.53928        -0.012567      0.021987     -0.029362
      8.34979      2.07973      5.19526         0.011435     -0.022406      0.029483
     -1.17354      2.04008     12.08974        -0.003371     -0.002573     -0.005638
     -1.21783      2.12182     18.97712         0.014593     -0.020341     -0.011033
      0.02670      5.52040      6.92672         0.005267     -0.000011      0.011192
      0.01919      5.51456     13.81186        -0.005334      0.007495     -0.003904
      0.02263      5.51700      0.00859        -0.027017      0.006680      0.008278
      4.75837      2.75779      6.92273         0.005488     -0.007404      0.003564
      4.75102      2.75209     13.80778        -0.005528      0.000172     -0.011100
      4.75475      2.75536     20.72602         0.027411     -0.006352     -0.008622
      4.78726      2.72707      3.47288        -0.017996     -0.025870      0.001326
      4.80207      2.76592     10.40367        -0.007359     -0.004826      0.005988
      4.79863      2.75187     17.27580        -0.006996     -0.008100     -0.012931
     -0.02126      5.52042      3.45871         0.007150      0.008617      0.013906
     -0.02429      5.50653     10.33091         0.007100      0.004961     -0.006178
     -0.00967      5.54560     17.26167         0.018259      0.025987     -0.001072
      3.66284      0.24704      1.71998         0.055242      0.061616      0.072402
      3.66924      0.24491      8.63477         0.014936     -0.031216      0.020436
      3.67877      0.25091     15.55262        -0.044641      0.067038     -0.063487
      1.09875      8.02141      5.18197         0.041050     -0.059021      0.061327
      1.10851      8.02745     12.09985        -0.016387      0.038331     -0.023712
      1.11450      8.02525     19.01458        -0.055760     -0.047802     -0.070417
      7.50856      3.04056      1.71996         0.028323     -0.013798     -0.013047
      7.49571      3.05863      8.63531         0.029372      0.043135      0.017399
      7.50175      3.06000     15.53906         0.001871     -0.014354     -0.027030
     -2.72410      5.21256      5.19553        -0.010522      0.007956      0.028394
     -2.71785      5.21386     12.09929        -0.034946     -0.047709     -0.021241
     -2.73107      5.23205     19.01458        -0.047242      0.001451      0.011884
      3.16151      4.96797      1.73373        -0.007603      0.010873     -0.008573
      3.15368      4.96500      8.65011        -0.026471      0.010543     -0.002086
      3.15711      4.96071     15.54907         0.025848     -0.014310     -0.022023
      1.62030      3.31161      5.18534        -0.015196      0.011101      0.023833
      1.62397      3.30749     12.08457         0.034452     -0.013306     -0.001320
      1.61568      3.30449     19.00083         0.021554     -0.015061      0.009478
      0.01941      0.00953      3.96274         0.002839      0.007437     -0.070531
     -4.76518      8.26680     13.44547         0.000207     -0.000108      0.006828
      9.15323     -0.05720     20.01851        -0.043567      0.023833      0.055182
      0.39860      0.05696      0.71521         0.037120     -0.024316     -0.039298
      9.54291      0.00567      7.28893        -0.000299      0.000123     -0.004043
     -4.79431      8.26283     16.77212        -0.002665     -0.007439      0.064386
 -----------------------------------------------------------------------------------
    total drift:                                0.000543      0.000010      0.000896


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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -934.60720917 eV

  energy  without entropy=     -934.60720917  energy(sigma->0) =     -934.60720917
 
 d Force = 0.1973065E-03[ 0.138E-04, 0.381E-03]  d Energy = 0.2160221E-03-0.187E-04
 d Force =-0.4515968E+00[-0.453E+00,-0.450E+00]  d Ewald  =-0.4515960E+00-0.754E-06


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


    POTLOK:  cpu time    0.04: real time    0.04


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


 stress matrix after NEB project (eV)
    -46.44153      0.48755      1.47441
      0.48755    -43.77571     -0.25106
      1.47441     -0.25106    -45.49886
  FORCES: max atom, RMS     0.109956    0.039738
  FORCE total and by dimension    0.456552    0.082249
  Stress total and by dimension   78.410614   46.441534


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


    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   :      61330.16 KBytes
  max/ min on nodes  :       5750.79       4787.25

    ORTHCH:  cpu time    0.25: real time    0.25
     LOOP+:  cpu time   14.52: real time   14.80


----------------------------------------- Iteration   29(   1)  ---------------------------------------


    POTLOK:  cpu time    0.03: real time    0.03
    SETDIJ:  cpu time    0.01: real time    0.01
     EDDAV:  cpu time    1.74: real time    1.74
       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    1.82: real time    1.83

 eigenvalue-minimisations  :  4176
 total energy-change (2. order) : 0.7181800E-03  (-0.1181122E+00)
 number of electron     863.9999944 magnetization 
 augmentation part      122.8614614 magnetization 

 Broyden mixing:
  rms(total) = 0.24903E-01    rms(broyden)= 0.24800E-01
  rms(prec ) = 0.25317E-01
  weight for this iteration     100.00

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      3158.96111844
  Ewald energy   TEWEN  =    -49540.63896615
  -Hartree energ DENC   =    -17291.04245164
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      3631.62828036
  PAW double counting   =    101779.01867236  -101775.27259781
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -8039.94683054
  atomic energy  EATOM  =     67142.68628395
  ---------------------------------------------------
  free energy    TOTEN  =      -934.60649103 eV

  energy without entropy =     -934.60649103  energy(sigma->0) =     -934.60649103


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




----------------------------------------- Iteration   29(   2)  ---------------------------------------


    POTLOK:  cpu time    0.03: real time    0.03
    SETDIJ:  cpu time    0.01: real time    0.01
    EDDIAG:  cpu time    0.34: real time    0.34
  RMM-DIIS:  cpu time    0.72: real time    0.73
    ORTHCH:  cpu time    0.12: real time    0.12
       DOS:  cpu time    0.00: real time    0.00
    CHARGE:  cpu time    0.05: real time    0.04
    MIXING:  cpu time    0.00: real time    0.00
    --------------------------------------------
      LOOP:  cpu time    1.27: real time    1.28

 eigenvalue-minimisations  :  4176
 total energy-change (2. order) :-0.2871885E-02  (-0.3266878E-02)
 number of electron     863.9999944 magnetization 
 augmentation part      122.8615291 magnetization 

 Broyden mixing:
  rms(total) = 0.95351E-02    rms(broyden)= 0.95011E-02
  rms(prec ) = 0.99812E-02
  weight for this iteration     100.00

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

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      3158.96111844
  Ewald energy   TEWEN  =    -49540.63896615
  -Hartree energ DENC   =    -17290.90633954
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      3631.61908105
  PAW double counting   =    101776.70979376  -101772.96495114
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -8040.07538328
  atomic energy  EATOM  =     67142.68628395
  ---------------------------------------------------
  free energy    TOTEN  =      -934.60936292 eV

  energy without entropy =     -934.60936292  energy(sigma->0) =     -934.60936292


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




----------------------------------------- Iteration   29(   3)  ---------------------------------------


    POTLOK:  cpu time    0.03: real time    0.03
    SETDIJ:  cpu time    0.01: real time    0.01
    EDDIAG:  cpu time    0.34: real time    0.34
  RMM-DIIS:  cpu time    0.90: real time    0.91
    ORTHCH:  cpu time    0.12: real time    0.12
       DOS:  cpu time    0.00: real time    0.00
    CHARGE:  cpu time    0.04: real time    0.04
    MIXING:  cpu time    0.00: real time    0.00
    --------------------------------------------
      LOOP:  cpu time    1.45: real time    1.45

 eigenvalue-minimisations  :  5114
 total energy-change (2. order) : 0.2241042E-03  (-0.1020706E-03)
 number of electron     863.9999944 magnetization 
 augmentation part      122.8613416 magnetization 

 Broyden mixing:
  rms(total) = 0.57879E-02    rms(broyden)= 0.57830E-02
  rms(prec ) = 0.60914E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.6569
  1.0421  2.2717

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      3158.96111844
  Ewald energy   TEWEN  =    -49540.63896615
  -Hartree energ DENC   =    -17290.91931297
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      3631.62001066
  PAW double counting   =    101775.62041439  -101771.87462255
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -8040.06406458
  atomic energy  EATOM  =     67142.68628395
  ---------------------------------------------------
  free energy    TOTEN  =      -934.60913881 eV

  energy without entropy =     -934.60913881  energy(sigma->0) =     -934.60913881


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




----------------------------------------- Iteration   29(   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    0.17: real time    0.17
       DOS:  cpu time    0.00: real time    0.00
    CHARGE:  cpu time    0.04: real time    0.04
    MIXING:  cpu time    0.00: real time    0.00
    --------------------------------------------
      LOOP:  cpu time    1.38: real time    1.39

 eigenvalue-minimisations  :  4418
 total energy-change (2. order) : 0.4966812E-04  (-0.5178594E-04)
 number of electron     863.9999944 magnetization 
 augmentation part      122.8609723 magnetization 

 Broyden mixing:
  rms(total) = 0.17594E-02    rms(broyden)= 0.17570E-02
  rms(prec ) = 0.18585E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.3513
  2.2386  0.9076  0.9076

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      3158.96111844
  Ewald energy   TEWEN  =    -49540.63896615
  -Hartree energ DENC   =    -17290.93985313
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      3631.62136145
  PAW double counting   =    101774.01760114  -101770.26965330
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -8040.04698154
  atomic energy  EATOM  =     67142.68628395
  ---------------------------------------------------
  free energy    TOTEN  =      -934.60908914 eV

  energy without entropy =     -934.60908914  energy(sigma->0) =     -934.60908914


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




----------------------------------------- Iteration   29(   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    1.18: real time    1.18
    ORTHCH:  cpu time    0.12: real time    0.12
       DOS:  cpu time    0.00: real time    0.00
    CHARGE:  cpu time    0.04: real time    0.04
    MIXING:  cpu time    0.00: real time    0.00
    --------------------------------------------
      LOOP:  cpu time    1.72: real time    1.73

 eigenvalue-minimisations  :  6611
 total energy-change (2. order) : 0.8715593E-05  (-0.4546628E-05)
 number of electron     863.9999944 magnetization 
 augmentation part      122.8610029 magnetization 

 Broyden mixing:
  rms(total) = 0.98138E-03    rms(broyden)= 0.98117E-03
  rms(prec ) = 0.10295E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.4262
  2.2799  0.8815  1.2717  1.2717

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      3158.96111844
  Ewald energy   TEWEN  =    -49540.63896615
  -Hartree energ DENC   =    -17290.92615726
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      3631.62038041
  PAW double counting   =    101773.87260335  -101770.12402102
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -8040.06032213
  atomic energy  EATOM  =     67142.68628395
  ---------------------------------------------------
  free energy    TOTEN  =      -934.60908043 eV

  energy without entropy =     -934.60908043  energy(sigma->0) =     -934.60908043


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




----------------------------------------- Iteration   29(   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    1.08: real time    1.09
    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    1.63: real time    1.64

 eigenvalue-minimisations  :  5979
 total energy-change (2. order) :-0.7849158E-06  (-0.2662350E-05)
 number of electron     863.9999944 magnetization 
 augmentation part      122.8610702 magnetization 

 Broyden mixing:
  rms(total) = 0.43135E-03    rms(broyden)= 0.43079E-03
  rms(prec ) = 0.45948E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.4127
  2.4299  1.0644  1.0644  1.2523  1.2523

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      3158.96111844
  Ewald energy   TEWEN  =    -49540.63896615
  -Hartree energ DENC   =    -17290.91743450
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      3631.61971441
  PAW double counting   =    101773.58456898  -101769.83496322
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -8040.06940312
  atomic energy  EATOM  =     67142.68628395
  ---------------------------------------------------
  free energy    TOTEN  =      -934.60908121 eV

  energy without entropy =     -934.60908121  energy(sigma->0) =     -934.60908121


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




----------------------------------------- Iteration   29(   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    0.87: real time    0.88
    ORTHCH:  cpu time    0.12: real time    0.12
       DOS:  cpu time    0.00: real time    0.00
    --------------------------------------------
      LOOP:  cpu time    1.37: real time    1.38

 eigenvalue-minimisations  :  4671
 total energy-change (2. order) :-0.3189198E-06  (-0.8938442E-06)
 number of electron     863.9999944 magnetization 
 augmentation part      122.8610702 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      3158.96111844
  Ewald energy   TEWEN  =    -49540.63896615
  -Hartree energ DENC   =    -17290.92301790
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      3631.62008739
  PAW double counting   =    101773.58552078  -101769.83576138
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -8040.06434666
  atomic energy  EATOM  =     67142.68628395
  ---------------------------------------------------
  free energy    TOTEN  =      -934.60908153 eV

  energy without entropy =     -934.60908153  energy(sigma->0) =     -934.60908153


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




 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 -71.5178       2 -71.4670       3 -71.4865       4 -71.4870       5 -71.4672
       6 -71.5179       7 -71.5037       8 -71.4653       9 -71.4917      10 -71.4918
      11 -71.4656      12 -71.5040      13 -71.5014      14 -71.4550      15 -71.4933
      16 -71.4935      17 -71.4552      18 -71.5020      19 -71.4667      20 -71.4739
      21 -71.4721      22 -71.4720      23 -71.4738      24 -71.4665      25 -71.4924
      26 -71.4931      27 -71.5412      28 -71.5411      29 -71.4930      30 -71.4922
      31 -71.5161      32 -71.4921      33 -71.5290      34 -71.5285      35 -71.4921
      36 -71.5158      37 -71.7515      38 -71.7270      39 -71.6976      40 -71.6972
      41 -71.7269      42 -71.7507      43 -71.7420      44 -71.7290      45 -71.7015
      46 -71.7012      47 -71.7288      48 -71.7415      49 -71.7108      50 -71.7233
      51 -71.7099      52 -71.7094      53 -71.7233      54 -71.7103      55 -71.6887
      56 -71.6916      57 -71.6906      58 -71.6906      59 -71.6917      60 -71.6886
      61 -71.7598      62 -71.6958      63 -71.6988      64 -71.6991      65 -71.6962
      66 -71.7604      67 -71.7486      68 -71.6866      69 -71.6932      70 -71.6936
      71 -71.6866      72 -71.7490      73 -71.3370      74 -71.0863      75 -71.1454
      76 -71.1455      77 -71.0865      78 -71.3374      79 -44.6712      80 -44.5832
      81 -44.6234      82 -44.6235      83 -44.5830      84 -44.6716      85 -44.6833
      86 -44.6009      87 -44.6032      88 -44.6030      89 -44.6010      90 -44.6839
      91 -44.6301      92 -44.5856      93 -44.6259      94 -44.6260      95 -44.5856
      96 -44.6302      97 -44.7909      98 -44.9514      99 -44.8882     100 -44.9515
     101 -44.7904     102 -44.8878     103 -44.8391     104 -44.8613     105 -44.9023
     106 -44.9028     107 -44.8617     108 -44.8395     109 -86.5433     110 -86.5362
     111 -86.5330     112 -86.5330     113 -86.5364     114 -86.5431     115 -86.5872
     116 -86.5406     117 -86.5408     118 -86.5409     119 -86.5409     120 -86.5872
     121 -86.5747     122 -86.5383     123 -86.5442     124 -86.5444     125 -86.5384
     126 -86.5749     127 -35.8020     128 -35.7644     129 -36.2732     130 -36.2708
     131 -35.7638     132 -35.8013
 
 
 
 E-fermi :   2.0557     XC(G=0): -10.0061     alpha+bet :-11.5698


 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -36.0582      2.00000
      2     -36.0581      2.00000
      3     -36.0189      2.00000
      4     -36.0184      2.00000
      5     -36.0015      2.00000
      6     -36.0010      2.00000
      7     -35.9830      2.00000
      8     -35.9826      2.00000
      9     -35.9573      2.00000
     10     -35.9570      2.00000
     11     -35.9132      2.00000
     12     -35.9128      2.00000
     13     -35.8050      2.00000
     14     -35.8043      2.00000
     15     -35.7993      2.00000
     16     -35.7988      2.00000
     17     -35.7585      2.00000
     18     -35.7584      2.00000
     19     -35.7498      2.00000
     20     -35.7497      2.00000
     21     -35.7461      2.00000
     22     -35.7460      2.00000
     23     -35.7276      2.00000
     24     -35.7275      2.00000
     25     -35.7240      2.00000
     26     -35.7235      2.00000
     27     -35.7097      2.00000
     28     -35.7091      2.00000
     29     -35.7069      2.00000
     30     -35.7058      2.00000
     31     -18.3237      2.00000
     32     -18.3001      2.00000
     33     -18.2939      2.00000
     34     -18.2882      2.00000
     35     -18.2707      2.00000
     36     -18.2592      2.00000
     37     -18.2554      2.00000
     38     -18.2481      2.00000
     39     -18.2471      2.00000
     40     -18.2230      2.00000
     41     -18.2194      2.00000
     42     -18.1707      2.00000
     43     -18.1688      2.00000
     44     -18.1604      2.00000
     45     -18.1498      2.00000
     46     -18.1488      2.00000
     47     -18.0742      2.00000
     48     -18.0620      2.00000
     49     -17.5646      2.00000
     50     -17.4516      2.00000
     51     -17.4444      2.00000
     52     -17.3022      2.00000
     53     -17.2954      2.00000
     54     -17.2721      2.00000
     55     -17.2476      2.00000
     56     -17.2446      2.00000
     57     -17.2344      2.00000
     58     -17.2337      2.00000
     59     -17.2299      2.00000
     60     -17.2270      2.00000
     61     -17.2131      2.00000
     62     -17.1859      2.00000
     63     -17.1858      2.00000
     64     -17.1813      2.00000
     65     -17.1776      2.00000
     66     -17.1728      2.00000
     67     -17.1618      2.00000
     68     -17.1465      2.00000
     69     -17.1295      2.00000
     70     -17.1119      2.00000
     71     -17.1085      2.00000
     72     -17.1050      2.00000
     73     -17.0881      2.00000
     74     -17.0881      2.00000
     75     -17.0793      2.00000
     76     -17.0789      2.00000
     77     -17.0747      2.00000
     78     -17.0740      2.00000
     79     -17.0689      2.00000
     80     -17.0561      2.00000
     81     -17.0533      2.00000
     82     -17.0448      2.00000
     83     -17.0445      2.00000
     84     -17.0383      2.00000
     85     -17.0376      2.00000
     86     -17.0307      2.00000
     87     -17.0285      2.00000
     88     -17.0059      2.00000
     89     -16.9919      2.00000
     90     -16.9650      2.00000
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    308      -0.4671      2.00000
    309      -0.4564      2.00000
    310      -0.4556      2.00000
    311      -0.4301      2.00000
    312      -0.4246      2.00000
    313      -0.4132      2.00000
    314      -0.3968      2.00000
    315      -0.3963      2.00000
    316      -0.3491      2.00000
    317      -0.3395      2.00000
    318      -0.3364      2.00000
    319      -0.3203      2.00000
    320      -0.3197      2.00000
    321      -0.3093      2.00000
    322      -0.2918      2.00000
    323      -0.2842      2.00000
    324      -0.2540      2.00000
    325      -0.2539      2.00000
    326      -0.2431      2.00000
    327      -0.2098      2.00000
    328      -0.1992      2.00000
    329      -0.1976      2.00000
    330      -0.1585      2.00000
    331      -0.1017      2.00000
    332      -0.0951      2.00000
    333      -0.0513      2.00000
    334      -0.0446      2.00000
    335      -0.0404      2.00000
    336      -0.0293      2.00000
    337       0.0228      2.00000
    338       0.0491      2.00000
    339       0.0596      2.00000
    340       0.0937      2.00000
    341       0.1123      2.00000
    342       0.1177      2.00000
    343       0.1466      2.00000
    344       0.1520      2.00000
    345       0.1632      2.00000
    346       0.1688      2.00000
    347       0.1733      2.00000
    348       0.1893      2.00000
    349       0.2122      2.00000
    350       0.2194      2.00000
    351       0.2275      2.00000
    352       0.2298      2.00000
    353       0.2717      2.00000
    354       0.3064      2.00000
    355       0.3106      2.00000
    356       0.3386      2.00000
    357       0.3389      2.00000
    358       0.4182      2.00000
    359       0.4358      2.00000
    360       0.4497      2.00000
    361       0.4751      2.00000
    362       0.4994      2.00000
    363       0.5057      2.00000
    364       0.5107      2.00000
    365       0.5186      2.00000
    366       0.5641      2.00000
    367       0.8273      2.00000
    368       0.8605      2.00000
    369       0.9194      2.00000
    370       0.9270      2.00000
    371       0.9380      2.00000
    372       0.9573      2.00000
    373       0.9934      2.00000
    374       1.0228      2.00000
    375       1.0682      2.00000
    376       1.0711      2.00000
    377       1.0929      2.00000
    378       1.1007      2.00000
    379       1.1419      2.00000
    380       1.1473      2.00000
    381       1.1509      2.00000
    382       1.1621      2.00000
    383       1.1768      2.00000
    384       1.1963      2.00000
    385       1.2012      2.00000
    386       1.2186      2.00000
    387       1.2229      2.00000
    388       1.2233      2.00000
    389       1.2365      2.00000
    390       1.2470      2.00000
    391       1.2598      2.00000
    392       1.2634      2.00000
    393       1.2893      2.00000
    394       1.2959      2.00000
    395       1.3136      2.00000
    396       1.3147      2.00000
    397       1.3384      2.00000
    398       1.3440      2.00000
    399       1.3445      2.00000
    400       1.3675      2.00000
    401       1.3707      2.00000
    402       1.3912      2.00000
    403       1.4038      2.00000
    404       1.4204      2.00000
    405       1.4377      2.00000
    406       1.4416      2.00000
    407       1.4668      2.00000
    408       1.4728      2.00000
    409       1.4850      2.00000
    410       1.4853      2.00000
    411       1.5061      2.00000
    412       1.5213      2.00000
    413       1.5481      2.00000
    414       1.5499      2.00000
    415       1.5509      2.00000
    416       1.5670      2.00000
    417       1.5687      2.00000
    418       1.5852      2.00000
    419       1.5947      2.00000
    420       1.6027      2.00000
    421       1.6124      2.00000
    422       1.6328      2.00000
    423       1.6380      2.00000
    424       1.6613      2.00000
    425       1.6632      2.00000
    426       1.7378      2.00000
    427       1.7778      2.00000
    428       1.7788      2.00000
    429       1.7974      2.00000
    430       1.8002      2.00000
    431       1.8075      2.00000
    432       1.8183      2.00000
    433       7.6078      0.00000
    434       8.1122      0.00000
    435       8.1276      0.00000
    436       8.1739      0.00000
    437       8.2005      0.00000
    438       8.4133      0.00000
    439       8.4491      0.00000
    440       8.4562      0.00000
    441       8.4697      0.00000
    442       8.4855      0.00000
    443       8.5166      0.00000
    444       8.5521      0.00000
    445       8.5524      0.00000
    446       8.6046      0.00000
    447       8.6326      0.00000
    448       8.6557      0.00000
    449       8.6734      0.00000
    450       8.7568      0.00000
    451       8.7726      0.00000
    452       8.7849      0.00000
    453       8.8319      0.00000
    454       8.8418      0.00000
    455       8.8785      0.00000
    456       8.8825      0.00000
    457       8.8947      0.00000
    458       8.8983      0.00000
    459       8.9153      0.00000
    460       8.9213      0.00000
    461       8.9357      0.00000
    462       8.9707      0.00000
    463       8.9791      0.00000
    464       8.9902      0.00000
    465       9.0234      0.00000
    466       9.0761      0.00000
    467       9.0852      0.00000
    468       9.0957      0.00000
    469       9.1292      0.00000
    470       9.1431      0.00000
    471       9.1468      0.00000
    472       9.1626      0.00000
    473       9.1642      0.00000
    474       9.1809      0.00000
    475       9.2160      0.00000
    476       9.2290      0.00000
    477       9.2346      0.00000
    478       9.2420      0.00000
    479       9.2536      0.00000
    480       9.2769      0.00000
    481       9.3036      0.00000
    482       9.3201      0.00000
    483       9.3207      0.00000
    484       9.3461      0.00000
    485       9.3607      0.00000
    486       9.3638      0.00000
    487       9.3690      0.00000
    488       9.3886      0.00000
    489       9.3928      0.00000
    490       9.3950      0.00000
    491       9.4062      0.00000
    492       9.4086      0.00000
    493       9.4244      0.00000
    494       9.4395      0.00000
    495       9.4491      0.00000
    496       9.4527      0.00000
    497       9.4561      0.00000
    498       9.4743      0.00000
    499       9.4812      0.00000
    500       9.4877      0.00000
    501       9.4902      0.00000
    502       9.5014      0.00000
    503       9.5160      0.00000
    504       9.5483      0.00000
    505       9.5616      0.00000
    506       9.5746      0.00000
    507       9.5905      0.00000
    508       9.6098      0.00000
    509       9.6408      0.00000
    510       9.6500      0.00000
    511       9.6754      0.00000
    512       9.6871      0.00000
    513       9.6991      0.00000
    514       9.7098      0.00000
    515       9.7490      0.00000
    516       9.7506      0.00000
    517       9.7574      0.00000
    518       9.7863      0.00000
    519       9.8097      0.00000
    520       9.8415      0.00000
    521       9.8450      0.00000
    522       9.8705      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
 12.378 -15.076   0.025  -0.066  -0.042  -0.032   0.083   0.052
-15.076  18.384  -0.032   0.084   0.053   0.041  -0.105  -0.067
  0.025  -0.032  -8.571   0.028   0.020  10.314  -0.038  -0.027
 -0.066   0.084   0.028  -8.647  -0.052  -0.038  10.415   0.069
 -0.042   0.053   0.020  -0.052  -8.598  -0.027   0.069  10.350
 -0.032   0.041  10.314  -0.038  -0.027 -12.263   0.051   0.036
  0.083  -0.105  -0.038  10.415   0.069   0.051 -12.398  -0.093
  0.052  -0.067  -0.027   0.069  10.350   0.036  -0.093 -12.311
 total augmentation occupancy for first ion, spin component:           1
  2.915   0.520  -0.094   0.249   0.161  -0.041   0.110   0.070
  0.520   0.137  -0.089   0.233   0.148  -0.022   0.061   0.039
 -0.094  -0.089   2.211  -0.042  -0.043   0.265  -0.040  -0.031
  0.249   0.233  -0.042   2.376   0.109  -0.040   0.378   0.078
  0.161   0.148  -0.043   0.109   2.255  -0.030   0.078   0.302
 -0.041  -0.022   0.265  -0.040  -0.030   0.036  -0.012  -0.009
  0.110   0.061  -0.040   0.378   0.078  -0.012   0.070   0.023
  0.070   0.039  -0.031   0.078   0.302  -0.009   0.023   0.047


------------------------ 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    0.44: real time    0.44
    STRESS:  cpu time    1.33: real time    1.33
    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  3158.96112  3158.96112  3158.96112
  Ewald  -16832.41487-16864.15643-15844.53583    25.60085     4.29528   -83.53850
  Hartree  5625.12804  5603.25681  6062.53826    12.97576    -0.23084   -23.31452
  E(xc)   -4053.19560 -4053.33246 -4048.54716     0.07929    -0.01785    -0.28101
  Local   -2056.04606 -2005.86168 -3398.66115   -37.28865    -5.68268    89.64456
  n-local -2180.48899 -2180.85725 -2195.60435    -0.19827     0.51539    -0.38190
  augment  1164.09318  1164.31437  1164.04298    -0.00274     0.09193     1.09095
  Kinetic 15127.53179 15133.84808 15056.14878    -0.65074     0.86047    18.18758
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total     -46.43140   -43.82743   -45.65736     0.51551    -0.16829     1.40715
  in kB     -45.40401   -42.85767   -44.64710     0.50410    -0.16457     1.37601
  external pressure =      -44.30 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
 -----------------------------------------------------------------------------------------------
   0.874E+02 -.117E-01 0.102E+03   -.104E+03 0.103E+02 -.129E+03   0.169E+02 -.103E+02 0.268E+02   -.188E-02 0.141E-03 -.949E-04
   0.831E+02 -.230E+01 0.915E+02   -.982E+02 0.136E+02 -.119E+03   0.152E+02 -.113E+02 0.277E+02   0.322E-04 -.339E-04 0.526E-03
   0.932E+02 0.618E+01 0.112E+03   -.110E+03 0.333E+01 -.139E+03   0.173E+02 -.951E+01 0.270E+02   -.879E-03 -.752E-03 -.416E-03
   -.931E+02 -.617E+01 -.112E+03   0.110E+03 -.333E+01 0.139E+03   -.172E+02 0.950E+01 -.270E+02   0.905E-03 0.767E-03 0.455E-03
   -.831E+02 0.228E+01 -.915E+02   0.983E+02 -.136E+02 0.119E+03   -.152E+02 0.113E+02 -.277E+02   -.313E-04 0.309E-04 -.553E-03
   -.874E+02 0.115E-01 -.102E+03   0.104E+03 -.103E+02 0.129E+03   -.169E+02 0.103E+02 -.268E+02   0.189E-02 -.151E-03 0.172E-03
   -.443E+02 0.759E+02 0.999E+02   0.446E+02 -.957E+02 -.127E+03   -.238E+00 0.199E+02 0.273E+02   -.380E-03 0.156E-02 0.166E-03
   -.402E+02 0.755E+02 0.927E+02   0.386E+02 -.948E+02 -.120E+03   0.164E+01 0.193E+02 0.276E+02   -.113E-03 -.162E-03 0.387E-03
   -.514E+02 0.787E+02 0.110E+03   0.530E+02 -.989E+02 -.137E+03   -.163E+01 0.203E+02 0.267E+02   -.503E-03 0.124E-02 -.267E-03
   0.514E+02 -.786E+02 -.110E+03   -.530E+02 0.989E+02 0.137E+03   0.163E+01 -.203E+02 -.267E+02   0.472E-03 -.124E-02 0.276E-03
   0.403E+02 -.755E+02 -.927E+02   -.386E+02 0.948E+02 0.120E+03   -.164E+01 -.193E+02 -.276E+02   0.103E-03 0.162E-03 -.406E-03
   0.443E+02 -.759E+02 -.999E+02   -.446E+02 0.957E+02 0.127E+03   0.245E+00 -.199E+02 -.273E+02   0.384E-03 -.154E-02 -.682E-04
   -.418E+02 -.785E+02 0.997E+02   0.588E+02 0.878E+02 -.127E+03   -.170E+02 -.923E+01 0.277E+02   0.361E-03 0.380E-03 -.158E-03
   -.425E+02 -.718E+02 0.929E+02   0.596E+02 0.797E+02 -.121E+03   -.171E+02 -.790E+01 0.278E+02   0.289E-03 -.116E-03 0.539E-03
   -.415E+02 -.832E+02 0.112E+03   0.582E+02 0.936E+02 -.139E+03   -.167E+02 -.105E+02 0.271E+02   0.388E-04 -.320E-03 -.721E-03
   0.415E+02 0.832E+02 -.112E+03   -.582E+02 -.936E+02 0.139E+03   0.167E+02 0.105E+02 -.271E+02   -.380E-04 0.309E-03 0.719E-03
   0.425E+02 0.719E+02 -.929E+02   -.596E+02 -.798E+02 0.121E+03   0.171E+02 0.790E+01 -.278E+02   -.297E-03 0.112E-03 -.556E-03
   0.418E+02 0.786E+02 -.997E+02   -.588E+02 -.878E+02 0.127E+03   0.170E+02 0.923E+01 -.277E+02   -.365E-03 -.392E-03 0.225E-03
   -.873E+02 -.342E+00 0.963E+02   0.104E+03 -.100E+02 -.124E+03   -.166E+02 0.103E+02 0.273E+02   0.200E-03 -.371E-03 0.138E-03
   -.105E+03 -.704E+01 0.106E+03   0.124E+03 -.145E+01 -.133E+03   -.187E+02 0.849E+01 0.265E+02   -.294E-03 0.715E-04 -.342E-03
   -.895E+02 -.502E+01 0.107E+03   0.106E+03 -.502E+01 -.134E+03   -.165E+02 0.100E+02 0.273E+02   -.203E-02 -.177E-02 -.133E-02
   0.895E+02 0.502E+01 -.107E+03   -.106E+03 0.501E+01 0.134E+03   0.165E+02 -.100E+02 -.273E+02   0.207E-02 0.176E-02 0.133E-02
   0.105E+03 0.703E+01 -.106E+03   -.124E+03 0.146E+01 0.133E+03   0.187E+02 -.849E+01 -.265E+02   0.288E-03 -.510E-04 0.273E-03
   0.873E+02 0.351E+00 -.963E+02   -.104E+03 0.100E+02 0.124E+03   0.166E+02 -.103E+02 -.273E+02   -.194E-03 0.385E-03 -.129E-03
   0.447E+02 -.750E+02 0.927E+02   -.432E+02 0.942E+02 -.120E+03   -.148E+01 -.191E+02 0.272E+02   -.805E-04 0.119E-03 -.106E-03
   0.588E+02 -.852E+02 0.105E+03   -.598E+02 0.105E+03 -.132E+03   0.974E+00 -.199E+02 0.269E+02   0.105E-03 0.744E-04 -.222E-03
   0.464E+02 -.767E+02 0.107E+03   -.468E+02 0.962E+02 -.135E+03   0.438E+00 -.196E+02 0.271E+02   -.205E-02 -.260E-03 0.812E-03
   -.464E+02 0.767E+02 -.107E+03   0.468E+02 -.962E+02 0.135E+03   -.433E+00 0.196E+02 -.271E+02   0.205E-02 0.279E-03 -.792E-03
   -.588E+02 0.852E+02 -.105E+03   0.598E+02 -.105E+03 0.132E+03   -.977E+00 0.199E+02 -.269E+02   -.126E-03 -.874E-04 0.145E-03
   -.447E+02 0.751E+02 -.927E+02   0.432E+02 -.942E+02 0.120E+03   0.149E+01 0.191E+02 -.272E+02   0.546E-04 -.105E-03 0.110E-03
   0.447E+02 0.757E+02 0.896E+02   -.624E+02 -.846E+02 -.116E+03   0.177E+02 0.888E+01 0.266E+02   0.318E-03 0.278E-03 0.105E-03
   0.455E+02 0.953E+02 0.105E+03   -.625E+02 -.107E+03 -.131E+03   0.170E+02 0.114E+02 0.264E+02   -.461E-05 -.294E-03 -.175E-03
   0.422E+02 0.828E+02 0.107E+03   -.591E+02 -.935E+02 -.134E+03   0.168E+02 0.107E+02 0.270E+02   -.259E-03 -.613E-03 0.649E-03
   -.422E+02 -.828E+02 -.107E+03   0.591E+02 0.935E+02 0.134E+03   -.168E+02 -.107E+02 -.269E+02   0.250E-03 0.601E-03 -.623E-03
   -.455E+02 -.953E+02 -.105E+03   0.625E+02 0.107E+03 0.131E+03   -.170E+02 -.114E+02 -.264E+02   0.184E-04 0.284E-03 0.892E-04
   -.447E+02 -.758E+02 -.896E+02   0.624E+02 0.846E+02 0.116E+03   -.177E+02 -.887E+01 -.266E+02   -.331E-03 -.288E-03 -.112E-03
   -.594E+02 -.294E+02 -.171E+01   0.846E+02 0.494E+02 0.178E+01   -.252E+02 -.200E+02 -.626E-01   -.486E-03 0.377E-03 -.356E-04
   -.646E+02 -.219E+02 -.483E+01   0.905E+02 0.408E+02 0.423E+01   -.259E+02 -.188E+02 0.611E+00   -.316E-03 -.271E-03 0.605E-03
   -.643E+02 -.276E+02 0.580E+01   0.900E+02 0.474E+02 -.530E+01   -.256E+02 -.198E+02 -.517E+00   -.239E-03 -.275E-04 -.511E-03
   0.643E+02 0.276E+02 -.583E+01   -.899E+02 -.474E+02 0.532E+01   0.256E+02 0.198E+02 0.513E+00   0.320E-03 0.986E-04 0.529E-03
   0.646E+02 0.219E+02 0.485E+01   -.904E+02 -.407E+02 -.425E+01   0.259E+02 0.188E+02 -.610E+00   0.349E-03 0.306E-03 -.680E-03
   0.593E+02 0.294E+02 0.170E+01   -.845E+02 -.494E+02 -.177E+01   0.252E+02 0.200E+02 0.641E-01   0.592E-03 -.281E-03 0.916E-04
   0.554E+02 -.455E+02 -.476E+01   -.852E+02 0.576E+02 0.508E+01   0.298E+02 -.121E+02 -.340E+00   0.654E-03 -.591E-04 -.293E-03
   0.508E+02 -.464E+02 -.966E+01   -.800E+02 0.592E+02 0.966E+01   0.292E+02 -.129E+02 -.297E-02   0.345E-03 0.168E-03 0.418E-03
   0.557E+02 -.402E+02 0.769E+01   -.855E+02 0.529E+02 -.725E+01   0.298E+02 -.127E+02 -.443E+00   -.156E-03 -.476E-03 -.123E-02
   -.557E+02 0.402E+02 -.770E+01   0.855E+02 -.529E+02 0.727E+01   -.298E+02 0.127E+02 0.445E+00   0.792E-04 0.516E-03 0.126E-02
   -.507E+02 0.464E+02 0.970E+01   0.799E+02 -.592E+02 -.969E+01   -.292E+02 0.129E+02 0.377E-02   -.388E-03 -.155E-03 -.492E-03
   -.554E+02 0.455E+02 0.475E+01   0.852E+02 -.576E+02 -.507E+01   -.298E+02 0.121E+02 0.338E+00   -.733E-03 0.861E-04 0.347E-03
   0.647E+01 0.672E+02 -.627E+00   -.287E+01 -.994E+02 0.482E+00   -.358E+01 0.321E+02 0.149E+00   -.990E-03 -.823E-03 0.649E-03
   0.122E+02 0.664E+02 -.542E+01   -.873E+01 -.981E+02 0.477E+01   -.352E+01 0.317E+02 0.649E+00   0.264E-03 0.463E-03 0.658E-03
   0.111E+02 0.680E+02 0.107E+02   -.721E+01 -.100E+03 -.112E+02   -.389E+01 0.321E+02 0.522E+00   -.483E-03 -.512E-03 0.179E-03
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 -----------------------------------------------------------------------------------------------
   0.311E-01 0.125E-01 0.177E-01   0.793E-13 -.599E-12 -.298E-12   -.298E-01 -.126E-01 -.174E-01   0.104E-03 0.679E-04 -.116E-04
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      2.85192      0.71418      0.47874        -0.049023      0.012896     -0.029728
      2.95732      0.75211      7.35120         0.000979      0.000266     -0.001032
      2.85546      0.69282     14.30896        -0.018631     -0.004680     -0.013031
      1.92181      7.57953      6.42574         0.019061      0.003527      0.012994
      1.82058      7.52044     13.38333        -0.001046      0.000178      0.000945
      1.92571      7.55836     20.25567         0.049452     -0.013238      0.030439
      7.53623      2.12399      0.46861        -0.019020      0.025763      0.008933
      7.44346      2.16314      7.36917         0.000133     -0.004120     -0.007320
      7.58652      2.10334     14.31890        -0.021733      0.029605      0.030270
     -2.80886      6.16915      6.41572         0.022010     -0.029513     -0.030757
     -2.66581      6.10933     13.36537         0.000192      0.004040      0.007769
     -2.75909      6.14847     20.26588         0.019433     -0.024493     -0.007022
      3.93762      5.39728      0.45847         0.009733      0.007732      0.001555
      3.93334      5.34636      7.36278         0.007294     -0.003291      0.003207
      3.93711      5.46235     14.30252         0.003484     -0.008807      0.016478
      0.84058      2.80990      6.43199        -0.003828      0.009222     -0.016932
      0.84437      2.92607     13.37181        -0.008143      0.002961     -0.002236
      0.83965      2.87517     20.27605        -0.010223     -0.008168     -0.001130
      1.87740      7.56085      3.92006        -0.001781     -0.005398     -0.003277
      1.99933      7.63226     10.89141         0.000714     -0.005511     -0.012348
      1.89074      7.56283     17.75069         0.021597     -0.006125     -0.029061
      2.88619      0.70936      2.98374        -0.020170      0.005350      0.027107
      2.77823      0.64005      9.84306        -0.000985      0.006000      0.013188
      2.90031      0.71163     16.81459         0.001261      0.004688      0.004120
     -2.67339      6.09654      3.91883         0.001378      0.014663     -0.009268
     -2.77373      6.15811     10.86603         0.001434      0.002049      0.014297
     -2.75966      6.15479     17.76318         0.021255     -0.025879      0.007774
      7.53686      2.11774      2.97140        -0.020765      0.026704     -0.008379
      7.55166      2.11431      9.86849        -0.001126     -0.002638     -0.013702
      7.45079      2.17594     16.81571        -0.000782     -0.015190      0.010425
      0.80899      2.88162      3.93266         0.010336      0.007264      0.009734
      0.81979      2.75746     10.87452        -0.000367     -0.003669      0.003002
      0.82179      2.78932     17.76968        -0.002318     -0.005115      0.028739
      3.95566      5.48307      2.96485         0.001700      0.004629     -0.028916
      3.95791      5.51510      9.86007         0.000829      0.004019     -0.002596
      3.96845      5.39065     16.80182        -0.011305     -0.007219     -0.010065
     -0.85736      4.03966      1.72685        -0.020619     -0.023576      0.004705
     -0.83886      4.01933      8.61950        -0.001123     -0.002516      0.005939
     -0.85593      4.04596     15.56682         0.016354      0.008649     -0.009025
      5.63352      4.22648      5.16789        -0.015442     -0.007414      0.008736
      5.61662      4.25311     12.11499         0.002760      0.003608     -0.006050
      5.63471      4.23266     19.00763         0.024633      0.026943     -0.004533
      1.70735      5.50287      1.73502        -0.013433      0.013862     -0.018392
      1.71016      5.53388      8.64392         0.004866      0.003911     -0.007551
      1.71312      5.51628     15.57065        -0.020360      0.000238     -0.009236
      3.06441      2.75605      5.16366         0.019422      0.000233      0.009658
      3.06758      2.73846     12.09070        -0.007278     -0.003047      0.007213
      3.07007      2.76969     18.99962         0.010259     -0.013333      0.018160
     -0.88670      6.98792      1.71572         0.016431     -0.046048      0.005012
     -0.87436      6.98338      8.60714         0.004113      0.006298     -0.001895
     -0.85561      6.99411     15.54861         0.001990     -0.017468      0.026237
      5.63310      1.27826      5.18596        -0.001716      0.017527     -0.026208
      5.65200      1.28910     12.12737        -0.003389     -0.009215      0.001715
      5.66414      1.28454     19.01873        -0.015905      0.044190     -0.004842
      5.02734      1.01196      1.70645         0.022320      0.023050     -0.019066
      5.02456      1.01600      8.73480        -0.005058      0.002518     -0.005501
      5.03007      1.03391     15.53193         0.001909      0.014178     -0.014388
     -0.25263      7.23854      5.20243        -0.000232     -0.014891      0.014273
     -0.24682      7.25637     11.99997         0.005247     -0.002132      0.005616
     -0.25000      7.26055     19.02849        -0.024146     -0.024254      0.019003
      6.14290      3.80134      1.72404         0.025976     -0.001749      0.013758
      6.15188      3.85335      8.69137        -0.004063     -0.002379      0.003157
      6.14297      3.83028     15.47471         0.019834     -0.001186      0.022997
     -1.36541      4.44219      5.25985        -0.019105      0.001631     -0.023397
     -1.37406      4.41908     12.04331         0.003162      0.003046     -0.002906
     -1.36553      4.47131     19.01046        -0.024184      0.000899     -0.013512
      3.17505      3.40510      1.77452         0.005106     -0.001338     -0.014854
      3.14418      3.40510      8.73113         0.001585     -0.007108      0.001530
      3.15559      3.39834     15.52816         0.009895     -0.010012     -0.005819
      1.62195      4.87396      5.20623        -0.010743      0.010475      0.006017
      1.63360      4.86738     12.00360        -0.001661      0.006401     -0.001741
      1.60223      4.86731     18.96004        -0.005379      0.002299      0.014833
      0.04350      0.00458      1.62426         0.027855     -0.024379      0.006395
      9.54566      0.00357      8.26694         0.004584     -0.001328      0.002805
     -4.77612      8.26885     15.79323         0.000380     -0.003904     -0.029258
      0.00141      0.00352      4.94153        -0.000749      0.003999      0.030770
     -4.76800      8.26891     12.46751        -0.004432      0.001285     -0.004059
     -0.04261     -0.00454     19.11023        -0.025240      0.024653     -0.011781
      1.20502      2.13604      1.77252         0.008179      0.002994      0.013242
      1.18166      2.04501      8.64635         0.009605     -0.005037      0.003208
      1.19155      2.07252     15.54089         0.013814     -0.009782     -0.002085
      3.58588      6.19986      5.19373        -0.013178      0.009544      0.001776
      3.59601      6.22748     12.08822        -0.009450      0.004634     -0.003052
      3.57239      6.13607     18.96190        -0.008243     -0.003294     -0.013226
      7.18058     -0.00395      1.73857         0.007049     -0.009776     -0.024583
      7.18657      0.00737      8.64998        -0.002795     -0.009399      0.001477
      2.38395      8.27204     15.54237        -0.018415     -0.014834      0.022902
      2.39358      0.00045      5.19219         0.018132      0.015097     -0.022562
     -2.40884      8.26505     12.08458         0.002761      0.009626     -0.001456
      2.37266      0.00398     18.99611        -0.006801      0.009949      0.024355
     -3.55761      6.14924      1.75800        -0.012985      0.027084      0.007584
      5.95126      6.23242      8.64526         0.001963      0.001980      0.002135
     -3.57301      6.19375     15.53920        -0.007612      0.019340     -0.026067
      8.35052      2.07871      5.19535         0.007134     -0.019528      0.026069
     -1.17351      2.04008     12.08929        -0.002153     -0.002232     -0.002042
     -1.21726      2.12349     18.97656         0.012405     -0.027629     -0.007769
      0.02642      5.52008      6.92669         0.004281     -0.001194      0.009271
      0.01861      5.51425     13.81182        -0.004640      0.008413     -0.000170
      0.02035      5.51620      0.00859        -0.021956      0.009494      0.013129
      4.75895      2.75810      6.92277         0.004893     -0.008386      0.000114
      4.75129      2.75240     13.80781        -0.004445      0.001363     -0.008938
      4.75703      2.75617     20.72601         0.022063     -0.009259     -0.013391
      4.78528      2.72596      3.47261        -0.014871     -0.024701      0.006844
      4.80212      2.76581     10.40370        -0.009034     -0.004927      0.003222
      4.79947      2.75277     17.27539        -0.012426     -0.012963     -0.009452
     -0.02208      5.51952      3.45912         0.012397      0.013222      0.009533
     -0.02436      5.50663     10.33087         0.008880      0.005024     -0.003198
     -0.00769      5.54671     17.26194         0.015030      0.024780     -0.006516
      3.66353      0.24790      1.72058         0.028473      0.026843      0.039159
      3.66953      0.24477      8.63504         0.002968     -0.010564      0.008502
      3.67766      0.25131     15.55249        -0.021837      0.033491     -0.036318
      1.09985      8.02105      5.18209         0.020121     -0.030996      0.035396
      1.10821      8.02766     12.09956        -0.003382      0.012282     -0.009463
      1.11382      8.02450     19.01399        -0.028822     -0.023797     -0.038705
      7.50909      3.04042      1.72022         0.017331     -0.002370      0.001802
      7.49588      3.05880      8.63543         0.012492      0.021099      0.001629
      7.50156      3.06031     15.53901         0.007431      0.001594      0.005875
     -2.72397      5.21222      5.19558        -0.009742     -0.002929     -0.005310
     -2.71807      5.21365     12.09913        -0.013946     -0.022312     -0.002587
     -2.73173      5.23210     19.01433        -0.023523     -0.001518     -0.003154
      3.16189      4.96785      1.73287        -0.017474      0.016496     -0.000464
      3.15351      4.96517      8.65001        -0.007960      0.002027     -0.006016
      3.15748      4.96011     15.54840        -0.002080     -0.014560     -0.013467
      1.62000      3.31218      5.18602         0.004993      0.014009      0.013753
      1.62420      3.30730     12.08464         0.010042     -0.002519      0.005114
      1.61541      3.30458     19.00168         0.022179     -0.017046      0.000327
      0.02127      0.00934      3.96247         0.000723      0.006562     -0.034114
     -4.76535      8.26684     13.44553        -0.000553      0.000074      0.005213
      9.15113     -0.05868     20.01751        -0.028205      0.028702      0.020107
      0.40066      0.05843      0.71633         0.025935     -0.028604     -0.014787
      9.54307      0.00563      7.28890         0.000422     -0.000051     -0.004092
     -4.79617      8.26303     16.77233        -0.000620     -0.006630      0.032557
 -----------------------------------------------------------------------------------
    total drift:                                0.001422     -0.000032      0.000251


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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -934.60908153 eV

  energy  without entropy=     -934.60908153  energy(sigma->0) =     -934.60908153
 
 d Force = 0.1862469E-02[ 0.138E-02, 0.235E-02]  d Energy = 0.1872361E-02-0.989E-05
 d Force = 0.1784663E+00[ 0.174E+00, 0.183E+00]  d Ewald  = 0.1784674E+00-0.114E-05


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


    POTLOK:  cpu time    0.04: real time    0.05


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


 stress matrix after NEB project (eV)
    -46.43140      0.51551      1.40715
      0.51551    -43.82743     -0.16829
      1.40715     -0.16829    -45.65736
  FORCES: max atom, RMS     0.059559    0.025756
  FORCE total and by dimension    0.295913    0.049452
  Stress total and by dimension   78.522998   46.431401
 Conjugate gradient step on ions:
 trial-energy change:   -0.001872  1 .order   -0.001862   -0.002349   -0.001376
  (g-gl).g = 0.423E-02      g.g   = 0.402E-02  gl.gl    = 0.261E-02
 g(Force)  = 0.402E-02   g(Stress)= 0.000E+00 ortho     = 0.191E-04
 gamma     =   1.62145
 trial     =   0.57957
 opt step  =   1.30020  (harmonic =   1.39878) maximal distance =0.00747419
 next E    =  -934.609956   (d E  =  -0.00275)


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


    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   :      61327.03 KBytes
  max/ min on nodes  :       5750.30       4786.01

    ORTHCH:  cpu time    0.25: real time    0.25
     LOOP+:  cpu time   12.91: real time   12.97


----------------------------------------- Iteration   30(   1)  ---------------------------------------


    POTLOK:  cpu time    0.03: real time    0.03
    SETDIJ:  cpu time    0.01: real time    0.01
     EDDAV:  cpu time    1.74: real time    1.74
       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    1.82: real time    1.83

 eigenvalue-minimisations  :  4176
 total energy-change (2. order) : 0.3011677E-02  (-0.1825926E+00)
 number of electron     863.9999941 magnetization 
 augmentation part      122.8604245 magnetization 

 Broyden mixing:
  rms(total) = 0.31008E-01    rms(broyden)= 0.30881E-01
  rms(prec ) = 0.31523E-01
  weight for this iteration     100.00

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      3158.96111844
  Ewald energy   TEWEN  =    -49540.84836533
  -Hartree energ DENC   =    -17290.95577419
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      3631.61178781
  PAW double counting   =    101773.55019093  -101769.80001937
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -8039.81129177
  atomic energy  EATOM  =     67142.68628395
  ---------------------------------------------------
  free energy    TOTEN  =      -934.60606954 eV

  energy without entropy =     -934.60606954  energy(sigma->0) =     -934.60606954


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




----------------------------------------- Iteration   30(   2)  ---------------------------------------


    POTLOK:  cpu time    0.03: real time    0.03
    SETDIJ:  cpu time    0.01: real time    0.01
    EDDIAG:  cpu time    0.34: real time    0.34
  RMM-DIIS:  cpu time    0.72: real time    0.73
    ORTHCH:  cpu time    0.12: real time    0.12
       DOS:  cpu time    0.00: real time    0.00
    CHARGE:  cpu time    0.04: real time    0.04
    MIXING:  cpu time    0.00: real time    0.00
    --------------------------------------------
      LOOP:  cpu time    1.27: real time    1.28

 eigenvalue-minimisations  :  4176
 total energy-change (2. order) :-0.4440395E-02  (-0.5052007E-02)
 number of electron     863.9999941 magnetization 
 augmentation part      122.8605286 magnetization 

 Broyden mixing:
  rms(total) = 0.11853E-01    rms(broyden)= 0.11811E-01
  rms(prec ) = 0.12409E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.0038
  1.0038

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      3158.96111844
  Ewald energy   TEWEN  =    -49540.84836533
  -Hartree energ DENC   =    -17290.77678858
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      3631.59966819
  PAW double counting   =    101770.65653731  -101766.90835997
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -8039.98060394
  atomic energy  EATOM  =     67142.68628395
  ---------------------------------------------------
  free energy    TOTEN  =      -934.61050993 eV

  energy without entropy =     -934.61050993  energy(sigma->0) =     -934.61050993


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




----------------------------------------- Iteration   30(   3)  ---------------------------------------


    POTLOK:  cpu time    0.03: real time    0.03
    SETDIJ:  cpu time    0.01: real time    0.01
    EDDIAG:  cpu time    0.34: real time    0.34
  RMM-DIIS:  cpu time    0.91: real time    0.92
    ORTHCH:  cpu time    0.12: real time    0.12
       DOS:  cpu time    0.00: real time    0.00
    CHARGE:  cpu time    0.04: real time    0.04
    MIXING:  cpu time    0.00: real time    0.00
    --------------------------------------------
      LOOP:  cpu time    1.46: real time    1.47

 eigenvalue-minimisations  :  5113
 total energy-change (2. order) : 0.3462526E-03  (-0.1578806E-03)
 number of electron     863.9999941 magnetization 
 augmentation part      122.8602485 magnetization 

 Broyden mixing:
  rms(total) = 0.71953E-02    rms(broyden)= 0.71891E-02
  rms(prec ) = 0.75735E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.6560
  1.0421  2.2700

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      3158.96111844
  Ewald energy   TEWEN  =    -49540.84836533
  -Hartree energ DENC   =    -17290.79903400
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      3631.60122897
  PAW double counting   =    101769.25540635  -101765.50607353
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -8039.96072852
  atomic energy  EATOM  =     67142.68628395
  ---------------------------------------------------
  free energy    TOTEN  =      -934.61016368 eV

  energy without entropy =     -934.61016368  energy(sigma->0) =     -934.61016368


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




----------------------------------------- Iteration   30(   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    0.79
    ORTHCH:  cpu time    0.12: real time    0.12
       DOS:  cpu time    0.00: real time    0.00
    CHARGE:  cpu time    0.04: real time    0.04
    MIXING:  cpu time    0.00: real time    0.00
    --------------------------------------------
      LOOP:  cpu time    1.33: real time    1.33

 eigenvalue-minimisations  :  4432
 total energy-change (2. order) : 0.7691428E-04  (-0.8022268E-04)
 number of electron     863.9999941 magnetization 
 augmentation part      122.8597246 magnetization 

 Broyden mixing:
  rms(total) = 0.21948E-02    rms(broyden)= 0.21918E-02
  rms(prec ) = 0.23187E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.3510
  2.2365  0.9083  0.9083

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      3158.96111844
  Ewald energy   TEWEN  =    -49540.84836533
  -Hartree energ DENC   =    -17290.83059908
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      3631.60328913
  PAW double counting   =    101767.18406466  -101763.43177125
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -8039.93410727
  atomic energy  EATOM  =     67142.68628395
  ---------------------------------------------------
  free energy    TOTEN  =      -934.61008676 eV

  energy without entropy =     -934.61008676  energy(sigma->0) =     -934.61008676


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




----------------------------------------- Iteration   30(   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    1.22: real time    1.22
    ORTHCH:  cpu time    0.12: real time    0.12
       DOS:  cpu time    0.00: real time    0.00
    CHARGE:  cpu time    0.05: real time    0.04
    MIXING:  cpu time    0.00: real time    0.00
    --------------------------------------------
      LOOP:  cpu time    1.76: real time    1.77

 eigenvalue-minimisations  :  6830
 total energy-change (2. order) : 0.1352542E-04  (-0.7086039E-05)
 number of electron     863.9999941 magnetization 
 augmentation part      122.8597557 magnetization 

 Broyden mixing:
  rms(total) = 0.12212E-02    rms(broyden)= 0.12210E-02
  rms(prec ) = 0.12813E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.4250
  2.2817  0.8816  1.2684  1.2684

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      3158.96111844
  Ewald energy   TEWEN  =    -49540.84836533
  -Hartree energ DENC   =    -17290.81176659
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      3631.60193842
  PAW double counting   =    101766.98945168  -101763.23624933
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -8039.95248447
  atomic energy  EATOM  =     67142.68628395
  ---------------------------------------------------
  free energy    TOTEN  =      -934.61007324 eV

  energy without entropy =     -934.61007324  energy(sigma->0) =     -934.61007324


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




----------------------------------------- Iteration   30(   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    1.13: real time    1.13
    ORTHCH:  cpu time    0.12: real time    0.12
       DOS:  cpu time    0.00: real time    0.00
    CHARGE:  cpu time    0.04: real time    0.04
    MIXING:  cpu time    0.00: real time    0.00
    --------------------------------------------
      LOOP:  cpu time    1.67: real time    1.68

 eigenvalue-minimisations  :  6281
 total energy-change (2. order) :-0.1164968E-05  (-0.4076422E-05)
 number of electron     863.9999941 magnetization 
 augmentation part      122.8598518 magnetization 

 Broyden mixing:
  rms(total) = 0.53608E-03    rms(broyden)= 0.53538E-03
  rms(prec ) = 0.57112E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.4116
  2.4278  1.0660  1.0660  1.2491  1.2491

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      3158.96111844
  Ewald energy   TEWEN  =    -49540.84836533
  -Hartree energ DENC   =    -17290.79992479
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      3631.60102911
  PAW double counting   =    101766.60559358  -101762.85085444
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -8039.96495491
  atomic energy  EATOM  =     67142.68628395
  ---------------------------------------------------
  free energy    TOTEN  =      -934.61007440 eV

  energy without entropy =     -934.61007440  energy(sigma->0) =     -934.61007440


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




----------------------------------------- Iteration   30(   7)  ---------------------------------------


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

 eigenvalue-minimisations  :  5511
 total energy-change (2. order) :-0.5069596E-06  (-0.1376694E-05)
 number of electron     863.9999941 magnetization 
 augmentation part      122.8598147 magnetization 

 Broyden mixing:
  rms(total) = 0.29383E-03    rms(broyden)= 0.29370E-03
  rms(prec ) = 0.31019E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.4370
  2.6120  1.9857  1.0338  1.0338  0.9783  0.9783

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      3158.96111844
  Ewald energy   TEWEN  =    -49540.84836533
  -Hartree energ DENC   =    -17290.80762577
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      3631.60154432
  PAW double counting   =    101766.61224758  -101762.85727923
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -8039.95799886
  atomic energy  EATOM  =     67142.68628395
  ---------------------------------------------------
  free energy    TOTEN  =      -934.61007491 eV

  energy without entropy =     -934.61007491  energy(sigma->0) =     -934.61007491


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




----------------------------------------- Iteration   30(   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    0.57: real time    0.57
    ORTHCH:  cpu time    0.12: real time    0.12
       DOS:  cpu time    0.00: real time    0.00
    --------------------------------------------
      LOOP:  cpu time    1.06: real time    1.07

 eigenvalue-minimisations  :  2780
 total energy-change (2. order) :-0.1669541E-06  (-0.2555567E-06)
 number of electron     863.9999941 magnetization 
 augmentation part      122.8598147 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      3158.96111844
  Ewald energy   TEWEN  =    -49540.84836533
  -Hartree energ DENC   =    -17290.80813668
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      3631.60155032
  PAW double counting   =    101766.56523486  -101762.80963350
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -8039.95812713
  atomic energy  EATOM  =     67142.68628395
  ---------------------------------------------------
  free energy    TOTEN  =      -934.61007508 eV

  energy without entropy =     -934.61007508  energy(sigma->0) =     -934.61007508


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




 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 -71.5140       2 -71.4659       3 -71.4927       4 -71.4929       5 -71.4651
       6 -71.5137       7 -71.5035       8 -71.4644       9 -71.4952      10 -71.4954
      11 -71.4636      12 -71.5029      13 -71.5020      14 -71.4555      15 -71.4967
      16 -71.4970      17 -71.4547      18 -71.5018      19 -71.4637      20 -71.4754
      21 -71.4759      22 -71.4766      23 -71.4756      24 -71.4633      25 -71.4894
      26 -71.4965      27 -71.5344      28 -71.5352      29 -71.4966      30 -71.4894
      31 -71.5167      32 -71.4943      33 -71.5254      34 -71.5260      35 -71.4947
      36 -71.5168      37 -71.7515      38 -71.7340      39 -71.6925      40 -71.6938
      41 -71.7344      42 -71.7528      43 -71.7356      44 -71.7343      45 -71.6962
      46 -71.6975      47 -71.7348      48 -71.7365      49 -71.7055      50 -71.7289
      51 -71.7033      52 -71.7041      53 -71.7295      54 -71.7067      55 -71.6951
      56 -71.6942      57 -71.6904      58 -71.6906      59 -71.6936      60 -71.6939
      61 -71.7575      62 -71.6987      63 -71.6982      64 -71.6983      65 -71.6984
      66 -71.7567      67 -71.7482      68 -71.6875      69 -71.6927      70 -71.6930
      71 -71.6867      72 -71.7476      73 -71.3337      74 -71.0882      75 -71.1448
      76 -71.1453      77 -71.0880      78 -71.3337      79 -44.6680      80 -44.5850
      81 -44.6221      82 -44.6228      83 -44.5845      84 -44.6683      85 -44.6837
      86 -44.6037      87 -44.6032      88 -44.6036      89 -44.6037      90 -44.6838
      91 -44.6264      92 -44.5887      93 -44.6242      94 -44.6248      95 -44.5884
      96 -44.6264      97 -44.7948      98 -44.9487      99 -44.8861     100 -44.9501
     101 -44.7948     102 -44.8874     103 -44.8370     104 -44.8663     105 -44.9007
     106 -44.9002     107 -44.8659     108 -44.8356     109 -86.5472     110 -86.5386
     111 -86.5332     112 -86.5335     113 -86.5384     114 -86.5470     115 -86.5828
     116 -86.5437     117 -86.5387     118 -86.5391     119 -86.5436     120 -86.5826
     121 -86.5723     122 -86.5408     123 -86.5433     124 -86.5438     125 -86.5405
     126 -86.5722     127 -35.7889     128 -35.7651     129 -36.2539     130 -36.2555
     131 -35.7653     132 -35.7891
 
 
 
 E-fermi :   2.0555     XC(G=0): -10.0061     alpha+bet :-11.5698


 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -36.0569      2.00000
      2     -36.0555      2.00000
      3     -36.0171      2.00000
      4     -36.0164      2.00000
      5     -36.0004      2.00000
      6     -35.9993      2.00000
      7     -35.9875      2.00000
      8     -35.9871      2.00000
      9     -35.9548      2.00000
     10     -35.9535      2.00000
     11     -35.9171      2.00000
     12     -35.9171      2.00000
     13     -35.8047      2.00000
     14     -35.8044      2.00000
     15     -35.7962      2.00000
     16     -35.7959      2.00000
     17     -35.7549      2.00000
     18     -35.7548      2.00000
     19     -35.7486      2.00000
     20     -35.7480      2.00000
     21     -35.7453      2.00000
     22     -35.7447      2.00000
     23     -35.7281      2.00000
     24     -35.7276      2.00000
     25     -35.7267      2.00000
     26     -35.7263      2.00000
     27     -35.7124      2.00000
     28     -35.7120      2.00000
     29     -35.7086      2.00000
     30     -35.7077      2.00000
     31     -18.3227      2.00000
     32     -18.2999      2.00000
     33     -18.2953      2.00000
     34     -18.2874      2.00000
     35     -18.2700      2.00000
     36     -18.2593      2.00000
     37     -18.2574      2.00000
     38     -18.2480      2.00000
     39     -18.2478      2.00000
     40     -18.2220      2.00000
     41     -18.2181      2.00000
     42     -18.1714      2.00000
     43     -18.1693      2.00000
     44     -18.1607      2.00000
     45     -18.1488      2.00000
     46     -18.1477      2.00000
     47     -18.0753      2.00000
     48     -18.0611      2.00000
     49     -17.5644      2.00000
     50     -17.4527      2.00000
     51     -17.4429      2.00000
     52     -17.3006      2.00000
     53     -17.2937      2.00000
     54     -17.2734      2.00000
     55     -17.2461      2.00000
     56     -17.2435      2.00000
     57     -17.2359      2.00000
     58     -17.2332      2.00000
     59     -17.2288      2.00000
     60     -17.2285      2.00000
     61     -17.2116      2.00000
     62     -17.1853      2.00000
     63     -17.1850      2.00000
     64     -17.1812      2.00000
     65     -17.1778      2.00000
     66     -17.1723      2.00000
     67     -17.1610      2.00000
     68     -17.1468      2.00000
     69     -17.1298      2.00000
     70     -17.1120      2.00000
     71     -17.1084      2.00000
     72     -17.1044      2.00000
     73     -17.0874      2.00000
     74     -17.0872      2.00000
     75     -17.0797      2.00000
     76     -17.0790      2.00000
     77     -17.0760      2.00000
     78     -17.0733      2.00000
     79     -17.0693      2.00000
     80     -17.0561      2.00000
     81     -17.0533      2.00000
     82     -17.0445      2.00000
     83     -17.0444      2.00000
     84     -17.0391      2.00000
     85     -17.0376      2.00000
     86     -17.0304      2.00000
     87     -17.0276      2.00000
     88     -17.0052      2.00000
     89     -16.9928      2.00000
     90     -16.9643      2.00000
     91     -16.9606      2.00000
     92     -16.9488      2.00000
     93     -16.9343      2.00000
     94     -16.9291      2.00000
     95     -16.9250      2.00000
     96     -16.9241      2.00000
     97     -16.9101      2.00000
     98     -16.8983      2.00000
     99     -16.8937      2.00000
    100     -16.8872      2.00000
    101     -16.8852      2.00000
    102     -16.8810      2.00000
    103     -16.8805      2.00000
    104     -16.8734      2.00000
    105     -16.8728      2.00000
    106     -16.8651      2.00000
    107     -16.8634      2.00000
    108     -16.8609      2.00000
    109     -16.8560      2.00000
    110     -16.8528      2.00000
    111     -16.8495      2.00000
    112     -16.8449      2.00000
    113     -16.8448      2.00000
    114     -16.8391      2.00000
    115     -16.8348      2.00000
    116     -16.8043      2.00000
    117     -16.8024      2.00000
    118     -16.7899      2.00000
    119     -16.7819      2.00000
    120     -16.7754      2.00000
    121     -16.7700      2.00000
    122     -16.7351      2.00000
    123     -16.7297      2.00000
    124     -16.6999      2.00000
    125     -16.6976      2.00000
    126     -16.6937      2.00000
    127     -16.6847      2.00000
    128     -16.6840      2.00000
    129     -16.6813      2.00000
    130     -16.6750      2.00000
    131     -16.6448      2.00000
    132     -16.6432      2.00000
    133     -16.6368      2.00000
    134     -16.6330      2.00000
    135     -16.6130      2.00000
    136     -16.6114      2.00000
    137     -16.5957      2.00000
    138     -16.5930      2.00000
    139     -15.5854      2.00000
    140     -15.4440      2.00000
    141     -15.4423      2.00000
    142     -15.4331      2.00000
    143     -15.4214      2.00000
    144     -15.3918      2.00000
    145     -15.3800      2.00000
    146     -15.3791      2.00000
    147     -15.3704      2.00000
    148     -15.3595      2.00000
    149     -15.3490      2.00000
    150     -15.3489      2.00000
    151     -15.3253      2.00000
    152     -15.3196      2.00000
    153     -15.3152      2.00000
    154     -15.3035      2.00000
    155     -15.2552      2.00000
    156     -15.2441      2.00000
    157     -15.2406      2.00000
    158     -15.2325      2.00000
    159     -15.2293      2.00000
    160     -15.2243      2.00000
    161     -15.2235      2.00000
    162     -15.2046      2.00000
    163     -15.2021      2.00000
    164     -15.1925      2.00000
    165     -15.1896      2.00000
    166     -15.1895      2.00000
    167     -15.1855      2.00000
    168     -15.1769      2.00000
    169     -15.1717      2.00000
    170     -15.1689      2.00000
    171     -15.1679      2.00000
    172     -15.1616      2.00000
    173     -15.1459      2.00000
    174     -15.1391      2.00000
    175     -15.1103      2.00000
    176     -15.1019      2.00000
    177     -15.0940      2.00000
    178     -15.0864      2.00000
    179     -15.0858      2.00000
    180     -15.0829      2.00000
    181     -15.0797      2.00000
    182     -15.0594      2.00000
    183     -15.0529      2.00000
    184     -15.0400      2.00000
    185     -15.0384      2.00000
    186     -15.0377      2.00000
    187     -15.0330      2.00000
    188     -15.0195      2.00000
    189     -15.0112      2.00000
    190     -14.9727      2.00000
    191     -14.9524      2.00000
    192     -14.9480      2.00000
    193     -14.9325      2.00000
    194     -14.8191      2.00000
    195     -14.7396      2.00000
    196     -14.7198      2.00000
    197     -14.6517      2.00000
    198     -14.6391      2.00000
    199      -5.3272      2.00000
    200      -5.1832      2.00000
    201      -5.1748      2.00000
    202      -5.0048      2.00000
    203      -4.9930      2.00000
    204      -4.9352      2.00000
    205      -4.9240      2.00000
    206      -4.9140      2.00000
    207      -4.9052      2.00000
    208      -4.9033      2.00000
    209      -4.8929      2.00000
    210      -4.8577      2.00000
    211      -4.8421      2.00000
    212      -4.8251      2.00000
    213      -4.8215      2.00000
    214      -4.8197      2.00000
    215      -4.8169      2.00000
    216      -4.8149      2.00000
    217      -3.3223      2.00000
    218      -3.1334      2.00000
    219      -3.0847      2.00000
    220      -3.0723      2.00000
    221      -3.0339      2.00000
    222      -3.0244      2.00000
    223      -3.0179      2.00000
    224      -3.0163      2.00000
    225      -3.0027      2.00000
    226      -2.9947      2.00000
    227      -2.9945      2.00000
    228      -2.9811      2.00000
    229      -2.9770      2.00000
    230      -2.9729      2.00000
    231      -2.9651      2.00000
    232      -2.9337      2.00000
    233      -2.9293      2.00000
    234      -2.9266      2.00000
    235      -2.8672      2.00000
    236      -2.8440      2.00000
    237      -2.8162      2.00000
    238      -2.7813      2.00000
    239      -2.7706      2.00000
    240      -2.7505      2.00000
    241      -2.7496      2.00000
    242      -2.7176      2.00000
    243      -2.6904      2.00000
    244      -2.6543      2.00000
    245      -2.6523      2.00000
    246      -2.6417      2.00000
    247      -2.6403      2.00000
    248      -2.6303      2.00000
    249      -2.6094      2.00000
    250      -2.6005      2.00000
    251      -2.5730      2.00000
    252      -2.5570      2.00000
    253      -2.5531      2.00000
    254      -2.5487      2.00000
    255      -2.5430      2.00000
    256      -2.5407      2.00000
    257      -2.4816      2.00000
    258      -2.4804      2.00000
    259      -2.4729      2.00000
    260      -2.4652      2.00000
    261      -2.4610      2.00000
    262      -2.4540      2.00000
    263      -2.4418      2.00000
    264      -2.4332      2.00000
    265      -2.4223      2.00000
    266      -2.4217      2.00000
    267      -2.4118      2.00000
    268      -2.4105      2.00000
    269      -2.4037      2.00000
    270      -2.3552      2.00000
    271      -2.3405      2.00000
    272      -2.3218      2.00000
    273      -2.3140      2.00000
    274      -2.1520      2.00000
    275      -1.8658      2.00000
    276      -1.7405      2.00000
    277      -1.1068      2.00000
    278      -1.0902      2.00000
    279      -1.0838      2.00000
    280      -1.0629      2.00000
    281      -1.0437      2.00000
    282      -1.0103      2.00000
    283      -0.8872      2.00000
    284      -0.8726      2.00000
    285      -0.8659      2.00000
    286      -0.8605      2.00000
    287      -0.7946      2.00000
    288      -0.7846      2.00000
    289      -0.7423      2.00000
    290      -0.7389      2.00000
    291      -0.7175      2.00000
    292      -0.6923      2.00000
    293      -0.6849      2.00000
    294      -0.6816      2.00000
    295      -0.6737      2.00000
    296      -0.6675      2.00000
    297      -0.6594      2.00000
    298      -0.6142      2.00000
    299      -0.5295      2.00000
    300      -0.5182      2.00000
    301      -0.5122      2.00000
    302      -0.5102      2.00000
    303      -0.5069      2.00000
    304      -0.4948      2.00000
    305      -0.4920      2.00000
    306      -0.4670      2.00000
    307      -0.4644      2.00000
    308      -0.4638      2.00000
    309      -0.4586      2.00000
    310      -0.4528      2.00000
    311      -0.4348      2.00000
    312      -0.4052      2.00000
    313      -0.3966      2.00000
    314      -0.3833      2.00000
    315      -0.3703      2.00000
    316      -0.3607      2.00000
    317      -0.3546      2.00000
    318      -0.3461      2.00000
    319      -0.3450      2.00000
    320      -0.3324      2.00000
    321      -0.3199      2.00000
    322      -0.3103      2.00000
    323      -0.3020      2.00000
    324      -0.2757      2.00000
    325      -0.2685      2.00000
    326      -0.2674      2.00000
    327      -0.2578      2.00000
    328      -0.2439      2.00000
    329      -0.0640      2.00000
    330      -0.0544      2.00000
    331       0.0132      2.00000
    332       0.0172      2.00000
    333       0.0375      2.00000
    334       0.0443      2.00000
    335       0.0491      2.00000
    336       0.0500      2.00000
    337       0.0533      2.00000
    338       0.0951      2.00000
    339       0.1082      2.00000
    340       0.1193      2.00000
    341       0.1194      2.00000
    342       0.1249      2.00000
    343       0.1422      2.00000
    344       0.1748      2.00000
    345       0.1781      2.00000
    346       0.1794      2.00000
    347       0.1930      2.00000
    348       0.2021      2.00000
    349       0.2027      2.00000
    350       0.2039      2.00000
    351       0.2325      2.00000
    352       0.2388      2.00000
    353       0.2592      2.00000
    354       0.2636      2.00000
    355       0.2708      2.00000
    356       0.2816      2.00000
    357       0.2848      2.00000
    358       0.3052      2.00000
    359       0.3776      2.00000
    360       0.3920      2.00000
    361       0.4002      2.00000
    362       0.4062      2.00000
    363       0.4157      2.00000
    364       0.4606      2.00000
    365       0.4684      2.00000
    366       0.6836      2.00000
    367       0.8757      2.00000
    368       0.8904      2.00000
    369       0.9100      2.00000
    370       0.9346      2.00000
    371       0.9516      2.00000
    372       0.9659      2.00000
    373       0.9663      2.00000
    374       0.9765      2.00000
    375       0.9878      2.00000
    376       0.9957      2.00000
    377       1.0244      2.00000
    378       1.0324      2.00000
    379       1.0650      2.00000
    380       1.1180      2.00000
    381       1.1382      2.00000
    382       1.1871      2.00000
    383       1.1885      2.00000
    384       1.2105      2.00000
    385       1.2399      2.00000
    386       1.2473      2.00000
    387       1.2490      2.00000
    388       1.2508      2.00000
    389       1.2547      2.00000
    390       1.2614      2.00000
    391       1.2655      2.00000
    392       1.2735      2.00000
    393       1.2980      2.00000
    394       1.3012      2.00000
    395       1.3050      2.00000
    396       1.3152      2.00000
    397       1.3157      2.00000
    398       1.3376      2.00000
    399       1.3605      2.00000
    400       1.3783      2.00000
    401       1.3880      2.00000
    402       1.3914      2.00000
    403       1.3964      2.00000
    404       1.4237      2.00000
    405       1.4317      2.00000
    406       1.4450      2.00000
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    408       1.4791      2.00000
    409       1.4911      2.00000
    410       1.5166      2.00000
    411       1.5396      2.00000
    412       1.5421      2.00000
    413       1.5678      2.00000
    414       1.5714      2.00000
    415       1.6223      2.00000
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    417       1.6448      2.00000
    418       1.6567      2.00000
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    423       1.7030      2.00000
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    429       1.7725      2.00000
    430       1.7794      2.00000
    431       1.8023      2.00000
    432       1.8105      2.00000
    433       7.0905      0.00000
    434       7.7080      0.00000
    435       7.7852      0.00000
    436       8.1737      0.00000
    437       8.3727      0.00000
    438       8.4765      0.00000
    439       8.4939      0.00000
    440       8.5104      0.00000
    441       8.5494      0.00000
    442       8.5664      0.00000
    443       8.5761      0.00000
    444       8.5816      0.00000
    445       8.5862      0.00000
    446       8.6183      0.00000
    447       8.6420      0.00000
    448       8.6647      0.00000
    449       8.6777      0.00000
    450       8.7042      0.00000
    451       8.7195      0.00000
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    454       8.7322      0.00000
    455       8.7409      0.00000
    456       8.7706      0.00000
    457       8.8708      0.00000
    458       8.9287      0.00000
    459       8.9353      0.00000
    460       8.9698      0.00000
    461       9.0112      0.00000
    462       9.0306      0.00000
    463       9.0387      0.00000
    464       9.0476      0.00000
    465       9.0516      0.00000
    466       9.0743      0.00000
    467       9.0798      0.00000
    468       9.0830      0.00000
    469       9.0874      0.00000
    470       9.1378      0.00000
    471       9.1432      0.00000
    472       9.1669      0.00000
    473       9.1842      0.00000
    474       9.2174      0.00000
    475       9.2220      0.00000
    476       9.2366      0.00000
    477       9.2390      0.00000
    478       9.2507      0.00000
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    480       9.2582      0.00000
    481       9.2694      0.00000
    482       9.2742      0.00000
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    484       9.2916      0.00000
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    486       9.3279      0.00000
    487       9.3590      0.00000
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    490       9.4755      0.00000
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    496       9.5388      0.00000
    497       9.5481      0.00000
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    499       9.5592      0.00000
    500       9.5624      0.00000
    501       9.5632      0.00000
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    514       9.7099      0.00000
    515       9.7188      0.00000
    516       9.7243      0.00000
    517       9.7305      0.00000
    518       9.7641      0.00000
    519       9.7666      0.00000
    520       9.7845      0.00000
    521       9.8192      0.00000
    522       9.8271      0.00000

 k-point     2 :       0.5000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -36.0569      2.00000
      2     -36.0555      2.00000
      3     -36.0171      2.00000
      4     -36.0164      2.00000
      5     -36.0004      2.00000
      6     -35.9993      2.00000
      7     -35.9875      2.00000
      8     -35.9871      2.00000
      9     -35.9549      2.00000
     10     -35.9535      2.00000
     11     -35.9171      2.00000
     12     -35.9171      2.00000
     13     -35.8047      2.00000
     14     -35.8044      2.00000
     15     -35.7962      2.00000
     16     -35.7959      2.00000
     17     -35.7549      2.00000
     18     -35.7548      2.00000
     19     -35.7486      2.00000
     20     -35.7480      2.00000
     21     -35.7453      2.00000
     22     -35.7447      2.00000
     23     -35.7281      2.00000
     24     -35.7276      2.00000
     25     -35.7267      2.00000
     26     -35.7263      2.00000
     27     -35.7124      2.00000
     28     -35.7120      2.00000
     29     -35.7087      2.00000
     30     -35.7077      2.00000
     31     -18.3154      2.00000
     32     -18.3065      2.00000
     33     -18.2929      2.00000
     34     -18.2892      2.00000
     35     -18.2804      2.00000
     36     -18.2777      2.00000
     37     -18.2584      2.00000
     38     -18.2551      2.00000
     39     -18.2313      2.00000
     40     -18.2299      2.00000
     41     -18.2186      2.00000
     42     -18.2121      2.00000
     43     -18.1645      2.00000
     44     -18.1604      2.00000
     45     -18.1264      2.00000
     46     -18.1218      2.00000
     47     -18.1193      2.00000
     48     -18.0248      2.00000
     49     -17.4154      2.00000
     50     -17.3926      2.00000
     51     -17.3696      2.00000
     52     -17.3685      2.00000
     53     -17.3491      2.00000
     54     -17.3410      2.00000
     55     -17.2696      2.00000
     56     -17.2538      2.00000
     57     -17.2408      2.00000
     58     -17.2376      2.00000
     59     -17.2253      2.00000
     60     -17.2157      2.00000
     61     -17.2106      2.00000
     62     -17.2045      2.00000
     63     -17.1874      2.00000
     64     -17.1829      2.00000
     65     -17.1814      2.00000
     66     -17.1606      2.00000
     67     -17.1529      2.00000
     68     -17.1461      2.00000
     69     -17.1390      2.00000
     70     -17.1305      2.00000
     71     -17.1214      2.00000
     72     -17.1145      2.00000
     73     -17.1135      2.00000
     74     -17.1089      2.00000
     75     -17.1076      2.00000
     76     -17.0863      2.00000
     77     -17.0756      2.00000
     78     -17.0588      2.00000
     79     -17.0582      2.00000
     80     -17.0499      2.00000
     81     -17.0479      2.00000
     82     -17.0457      2.00000
     83     -17.0377      2.00000
     84     -17.0299      2.00000
     85     -17.0188      2.00000
     86     -17.0155      2.00000
     87     -17.0062      2.00000
     88     -16.9909      2.00000
     89     -16.9879      2.00000
     90     -16.9747      2.00000
     91     -16.9544      2.00000
     92     -16.9476      2.00000
     93     -16.9382      2.00000
     94     -16.9254      2.00000
     95     -16.9225      2.00000
     96     -16.9121      2.00000
     97     -16.9076      2.00000
     98     -16.9006      2.00000
     99     -16.8987      2.00000
    100     -16.8958      2.00000
    101     -16.8951      2.00000
    102     -16.8932      2.00000
    103     -16.8815      2.00000
    104     -16.8749      2.00000
    105     -16.8739      2.00000
    106     -16.8726      2.00000
    107     -16.8686      2.00000
    108     -16.8655      2.00000
    109     -16.8531      2.00000
    110     -16.8491      2.00000
    111     -16.8489      2.00000
    112     -16.8417      2.00000
    113     -16.8367      2.00000
    114     -16.8311      2.00000
    115     -16.8200      2.00000
    116     -16.8010      2.00000
    117     -16.7954      2.00000
    118     -16.7909      2.00000
    119     -16.7813      2.00000
    120     -16.7774      2.00000
    121     -16.7755      2.00000
    122     -16.7612      2.00000
    123     -16.7329      2.00000
    124     -16.7267      2.00000
    125     -16.7117      2.00000
    126     -16.7079      2.00000
    127     -16.6825      2.00000
    128     -16.6754      2.00000
    129     -16.6637      2.00000
    130     -16.6616      2.00000
    131     -16.6406      2.00000
    132     -16.6397      2.00000
    133     -16.6290      2.00000
    134     -16.6247      2.00000
    135     -16.6160      2.00000
    136     -16.6151      2.00000
    137     -16.6032      2.00000
    138     -16.5943      2.00000
    139     -15.5166      2.00000
    140     -15.4798      2.00000
    141     -15.4343      2.00000
    142     -15.4210      2.00000
    143     -15.4197      2.00000
    144     -15.4191      2.00000
    145     -15.3876      2.00000
    146     -15.3843      2.00000
    147     -15.3715      2.00000
    148     -15.3576      2.00000
    149     -15.3525      2.00000
    150     -15.3456      2.00000
    151     -15.3403      2.00000
    152     -15.3233      2.00000
    153     -15.3146      2.00000
    154     -15.3102      2.00000
    155     -15.3077      2.00000
    156     -15.2970      2.00000
    157     -15.2601      2.00000
    158     -15.2595      2.00000
    159     -15.2508      2.00000
    160     -15.2484      2.00000
    161     -15.2209      2.00000
    162     -15.2174      2.00000
    163     -15.2126      2.00000
    164     -15.2067      2.00000
    165     -15.1939      2.00000
    166     -15.1924      2.00000
    167     -15.1785      2.00000
    168     -15.1768      2.00000
    169     -15.1669      2.00000
    170     -15.1626      2.00000
    171     -15.1353      2.00000
    172     -15.1227      2.00000
    173     -15.1141      2.00000
    174     -15.1117      2.00000
    175     -15.1085      2.00000
    176     -15.0911      2.00000
    177     -15.0800      2.00000
    178     -15.0767      2.00000
    179     -15.0748      2.00000
    180     -15.0704      2.00000
    181     -15.0638      2.00000
    182     -15.0625      2.00000
    183     -15.0540      2.00000
    184     -15.0506      2.00000
    185     -15.0470      2.00000
    186     -15.0423      2.00000
    187     -15.0411      2.00000
    188     -14.9990      2.00000
    189     -14.9963      2.00000
    190     -14.9725      2.00000
    191     -14.9708      2.00000
    192     -14.9530      2.00000
    193     -14.9036      2.00000
    194     -14.8071      2.00000
    195     -14.7220      2.00000
    196     -14.7116      2.00000
    197     -14.6522      2.00000
    198     -14.6430      2.00000
    199      -5.1914      2.00000
    200      -5.1254      2.00000
    201      -5.0807      2.00000
    202      -5.0777      2.00000
    203      -5.0081      2.00000
    204      -5.0078      2.00000
    205      -4.9906      2.00000
    206      -4.9358      2.00000
    207      -4.9306      2.00000
    208      -4.9202      2.00000
    209      -4.9138      2.00000
    210      -4.9069      2.00000
    211      -4.8466      2.00000
    212      -4.8320      2.00000
    213      -4.8222      2.00000
    214      -4.7950      2.00000
    215      -4.7819      2.00000
    216      -4.7411      2.00000
    217      -3.3092      2.00000
    218      -3.3065      2.00000
    219      -3.2535      2.00000
    220      -3.2195      2.00000
    221      -3.2135      2.00000
    222      -3.2037      2.00000
    223      -3.1868      2.00000
    224      -3.0052      2.00000
    225      -2.9923      2.00000
    226      -2.9846      2.00000
    227      -2.9681      2.00000
    228      -2.9615      2.00000
    229      -2.9536      2.00000
    230      -2.9191      2.00000
    231      -2.8905      2.00000
    232      -2.8874      2.00000
    233      -2.8648      2.00000
    234      -2.8620      2.00000
    235      -2.8594      2.00000
    236      -2.8482      2.00000
    237      -2.8377      2.00000
    238      -2.8276      2.00000
    239      -2.8252      2.00000
    240      -2.7942      2.00000
    241      -2.7937      2.00000
    242      -2.7819      2.00000
    243      -2.7513      2.00000
    244      -2.6750      2.00000
    245      -2.6619      2.00000
    246      -2.6416      2.00000
    247      -2.6392      2.00000
    248      -2.6270      2.00000
    249      -2.6205      2.00000
    250      -2.6156      2.00000
    251      -2.5939      2.00000
    252      -2.5804      2.00000
    253      -2.5573      2.00000
    254      -2.5451      2.00000
    255      -2.4826      2.00000
    256      -2.4707      2.00000
    257      -2.4519      2.00000
    258      -2.4447      2.00000
    259      -2.4399      2.00000
    260      -2.4350      2.00000
    261      -2.4349      2.00000
    262      -2.4250      2.00000
    263      -2.4070      2.00000
    264      -2.3862      2.00000
    265      -2.3643      2.00000
    266      -2.3530      2.00000
    267      -2.3352      2.00000
    268      -2.3322      2.00000
    269      -2.3280      2.00000
    270      -2.3243      2.00000
    271      -2.3030      2.00000
    272      -2.2768      2.00000
    273      -2.2104      2.00000
    274      -2.1283      2.00000
    275      -1.8694      2.00000
    276      -1.7168      2.00000
    277      -1.0556      2.00000
    278      -0.9893      2.00000
    279      -0.9877      2.00000
    280      -0.9820      2.00000
    281      -0.9754      2.00000
    282      -0.9683      2.00000
    283      -0.9432      2.00000
    284      -0.8441      2.00000
    285      -0.8385      2.00000
    286      -0.8179      2.00000
    287      -0.8000      2.00000
    288      -0.7952      2.00000
    289      -0.7869      2.00000
    290      -0.7829      2.00000
    291      -0.7568      2.00000
    292      -0.6762      2.00000
    293      -0.6713      2.00000
    294      -0.6138      2.00000
    295      -0.6131      2.00000
    296      -0.5867      2.00000
    297      -0.5764      2.00000
    298      -0.5618      2.00000
    299      -0.5607      2.00000
    300      -0.5537      2.00000
    301      -0.5503      2.00000
    302      -0.5475      2.00000
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    310      -0.4532      2.00000
    311      -0.4427      2.00000
    312      -0.4289      2.00000
    313      -0.4208      2.00000
    314      -0.3963      2.00000
    315      -0.3939      2.00000
    316      -0.3554      2.00000
    317      -0.3474      2.00000
    318      -0.3321      2.00000
    319      -0.3182      2.00000
    320      -0.3166      2.00000
    321      -0.3137      2.00000
    322      -0.2995      2.00000
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    332      -0.0959      2.00000
    333      -0.0489      2.00000
    334      -0.0463      2.00000
    335      -0.0440      2.00000
    336      -0.0427      2.00000
    337       0.0298      2.00000
    338       0.0514      2.00000
    339       0.0590      2.00000
    340       0.0877      2.00000
    341       0.0976      2.00000
    342       0.1120      2.00000
    343       0.1394      2.00000
    344       0.1543      2.00000
    345       0.1658      2.00000
    346       0.1726      2.00000
    347       0.1772      2.00000
    348       0.1800      2.00000
    349       0.2043      2.00000
    350       0.2164      2.00000
    351       0.2331      2.00000
    352       0.2332      2.00000
    353       0.2792      2.00000
    354       0.2998      2.00000
    355       0.3187      2.00000
    356       0.3320      2.00000
    357       0.3417      2.00000
    358       0.4279      2.00000
    359       0.4336      2.00000
    360       0.4436      2.00000
    361       0.4728      2.00000
    362       0.4907      2.00000
    363       0.4999      2.00000
    364       0.5053      2.00000
    365       0.5254      2.00000
    366       0.5653      2.00000
    367       0.8484      2.00000
    368       0.8685      2.00000
    369       0.9126      2.00000
    370       0.9223      2.00000
    371       0.9420      2.00000
    372       0.9707      2.00000
    373       0.9899      2.00000
    374       1.0123      2.00000
    375       1.0677      2.00000
    376       1.0690      2.00000
    377       1.0917      2.00000
    378       1.0991      2.00000
    379       1.1173      2.00000
    380       1.1420      2.00000
    381       1.1559      2.00000
    382       1.1614      2.00000
    383       1.1720      2.00000
    384       1.1937      2.00000
    385       1.2099      2.00000
    386       1.2151      2.00000
    387       1.2162      2.00000
    388       1.2232      2.00000
    389       1.2491      2.00000
    390       1.2527      2.00000
    391       1.2683      2.00000
    392       1.2719      2.00000
    393       1.2887      2.00000
    394       1.3083      2.00000
    395       1.3085      2.00000
    396       1.3223      2.00000
    397       1.3379      2.00000
    398       1.3439      2.00000
    399       1.3490      2.00000
    400       1.3702      2.00000
    401       1.3763      2.00000
    402       1.3954      2.00000
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    404       1.4141      2.00000
    405       1.4348      2.00000
    406       1.4446      2.00000
    407       1.4635      2.00000
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    411       1.5083      2.00000
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    418       1.5764      2.00000
    419       1.5848      2.00000
    420       1.5998      2.00000
    421       1.6103      2.00000
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    423       1.6394      2.00000
    424       1.6753      2.00000
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    429       1.7942      2.00000
    430       1.8000      2.00000
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    432       1.8172      2.00000
    433       7.6087      0.00000
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    450       8.7542      0.00000
    451       8.7567      0.00000
    452       8.7722      0.00000
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    454       8.8463      0.00000
    455       8.8799      0.00000
    456       8.8809      0.00000
    457       8.8865      0.00000
    458       8.8902      0.00000
    459       8.9193      0.00000
    460       8.9214      0.00000
    461       8.9417      0.00000
    462       8.9828      0.00000
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    465       9.0208      0.00000
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    470       9.1330      0.00000
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    474       9.1942      0.00000
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    477       9.2326      0.00000
    478       9.2601      0.00000
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    480       9.2748      0.00000
    481       9.3086      0.00000
    482       9.3268      0.00000
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    487       9.3727      0.00000
    488       9.3814      0.00000
    489       9.3818      0.00000
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    491       9.4061      0.00000
    492       9.4087      0.00000
    493       9.4238      0.00000
    494       9.4283      0.00000
    495       9.4370      0.00000
    496       9.4425      0.00000
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    500       9.4792      0.00000
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    502       9.5085      0.00000
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    506       9.5759      0.00000
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    519       9.8044      0.00000
    520       9.8454      0.00000
    521       9.8487      0.00000
    522       9.8698      0.00000

 k-point     3 :       0.0000    0.5000    0.0000
  band No.  band energies     occupation 
      1     -36.0569      2.00000
      2     -36.0555      2.00000
      3     -36.0171      2.00000
      4     -36.0164      2.00000
      5     -36.0004      2.00000
      6     -35.9993      2.00000
      7     -35.9875      2.00000
      8     -35.9871      2.00000
      9     -35.9549      2.00000
     10     -35.9535      2.00000
     11     -35.9171      2.00000
     12     -35.9171      2.00000
     13     -35.8047      2.00000
     14     -35.8044      2.00000
     15     -35.7962      2.00000
     16     -35.7959      2.00000
     17     -35.7549      2.00000
     18     -35.7548      2.00000
     19     -35.7486      2.00000
     20     -35.7480      2.00000
     21     -35.7453      2.00000
     22     -35.7447      2.00000
     23     -35.7281      2.00000
     24     -35.7276      2.00000
     25     -35.7267      2.00000
     26     -35.7263      2.00000
     27     -35.7124      2.00000
     28     -35.7120      2.00000
     29     -35.7086      2.00000
     30     -35.7077      2.00000
     31     -18.3222      2.00000
     32     -18.3093      2.00000
     33     -18.3003      2.00000
     34     -18.2961      2.00000
     35     -18.2838      2.00000
     36     -18.2778      2.00000
     37     -18.2608      2.00000
     38     -18.2426      2.00000
     39     -18.2340      2.00000
     40     -18.2080      2.00000
     41     -18.2075      2.00000
     42     -18.2025      2.00000
     43     -18.1613      2.00000
     44     -18.1540      2.00000
     45     -18.1389      2.00000
     46     -18.1330      2.00000
     47     -18.1168      2.00000
     48     -18.0364      2.00000
     49     -17.4127      2.00000
     50     -17.3974      2.00000
     51     -17.3725      2.00000
     52     -17.3640      2.00000
     53     -17.3504      2.00000
     54     -17.3478      2.00000
     55     -17.2601      2.00000
     56     -17.2447      2.00000
     57     -17.2386      2.00000
     58     -17.2383      2.00000
     59     -17.2223      2.00000
     60     -17.2151      2.00000
     61     -17.2113      2.00000
     62     -17.2031      2.00000
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    138     -16.5964      2.00000
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    140     -15.4843      2.00000
    141     -15.4407      2.00000
    142     -15.4282      2.00000
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    144     -15.4125      2.00000
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    195     -14.7226      2.00000
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    197     -14.6521      2.00000
    198     -14.6426      2.00000
    199      -5.1912      2.00000
    200      -5.1275      2.00000
    201      -5.0851      2.00000
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    215      -4.7807      2.00000
    216      -4.7395      2.00000
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    218      -3.3123      2.00000
    219      -3.2449      2.00000
    220      -3.2241      2.00000
    221      -3.2028      2.00000
    222      -3.1904      2.00000
    223      -3.1898      2.00000
    224      -2.9923      2.00000
    225      -2.9821      2.00000
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    227      -2.9684      2.00000
    228      -2.9570      2.00000
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    230      -2.9132      2.00000
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    232      -2.8940      2.00000
    233      -2.8753      2.00000
    234      -2.8667      2.00000
    235      -2.8531      2.00000
    236      -2.8464      2.00000
    237      -2.8447      2.00000
    238      -2.8261      2.00000
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    240      -2.8079      2.00000
    241      -2.7883      2.00000
    242      -2.7814      2.00000
    243      -2.7548      2.00000
    244      -2.6699      2.00000
    245      -2.6554      2.00000
    246      -2.6485      2.00000
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    249      -2.6129      2.00000
    250      -2.6125      2.00000
    251      -2.5871      2.00000
    252      -2.5773      2.00000
    253      -2.5605      2.00000
    254      -2.5439      2.00000
    255      -2.4961      2.00000
    256      -2.4704      2.00000
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    266      -2.3478      2.00000
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    272      -2.2798      2.00000
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    275      -1.8680      2.00000
    276      -1.7192      2.00000
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    278      -1.0014      2.00000
    279      -0.9962      2.00000
    280      -0.9841      2.00000
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    300      -0.5523      2.00000
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    310      -0.4561      2.00000
    311      -0.4302      2.00000
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    328      -0.1983      2.00000
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    330      -0.1588      2.00000
    331      -0.1025      2.00000
    332      -0.0953      2.00000
    333      -0.0502      2.00000
    334      -0.0460      2.00000
    335      -0.0415      2.00000
    336      -0.0283      2.00000
    337       0.0233      2.00000
    338       0.0494      2.00000
    339       0.0606      2.00000
    340       0.0936      2.00000
    341       0.1118      2.00000
    342       0.1182      2.00000
    343       0.1478      2.00000
    344       0.1524      2.00000
    345       0.1630      2.00000
    346       0.1683      2.00000
    347       0.1728      2.00000
    348       0.1891      2.00000
    349       0.2122      2.00000
    350       0.2189      2.00000
    351       0.2275      2.00000
    352       0.2292      2.00000
    353       0.2718      2.00000
    354       0.3069      2.00000
    355       0.3096      2.00000
    356       0.3381      2.00000
    357       0.3384      2.00000
    358       0.4180      2.00000
    359       0.4358      2.00000
    360       0.4509      2.00000
    361       0.4751      2.00000
    362       0.4989      2.00000
    363       0.5061      2.00000
    364       0.5111      2.00000
    365       0.5183      2.00000
    366       0.5638      2.00000
    367       0.8310      2.00000
    368       0.8632      2.00000
    369       0.9192      2.00000
    370       0.9277      2.00000
    371       0.9366      2.00000
    372       0.9577      2.00000
    373       0.9958      2.00000
    374       1.0250      2.00000
    375       1.0689      2.00000
    376       1.0709      2.00000
    377       1.0921      2.00000
    378       1.1004      2.00000
    379       1.1414      2.00000
    380       1.1469      2.00000
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    382       1.1625      2.00000
    383       1.1750      2.00000
    384       1.1965      2.00000
    385       1.2011      2.00000
    386       1.2192      2.00000
    387       1.2239      2.00000
    388       1.2249      2.00000
    389       1.2355      2.00000
    390       1.2472      2.00000
    391       1.2617      2.00000
    392       1.2627      2.00000
    393       1.2901      2.00000
    394       1.2963      2.00000
    395       1.3134      2.00000
    396       1.3147      2.00000
    397       1.3373      2.00000
    398       1.3449      2.00000
    399       1.3453      2.00000
    400       1.3669      2.00000
    401       1.3704      2.00000
    402       1.3904      2.00000
    403       1.4037      2.00000
    404       1.4195      2.00000
    405       1.4376      2.00000
    406       1.4421      2.00000
    407       1.4674      2.00000
    408       1.4722      2.00000
    409       1.4840      2.00000
    410       1.4842      2.00000
    411       1.5058      2.00000
    412       1.5221      2.00000
    413       1.5486      2.00000
    414       1.5490      2.00000
    415       1.5506      2.00000
    416       1.5676      2.00000
    417       1.5687      2.00000
    418       1.5842      2.00000
    419       1.5941      2.00000
    420       1.6021      2.00000
    421       1.6122      2.00000
    422       1.6320      2.00000
    423       1.6379      2.00000
    424       1.6610      2.00000
    425       1.6646      2.00000
    426       1.7375      2.00000
    427       1.7770      2.00000
    428       1.7793      2.00000
    429       1.7965      2.00000
    430       1.8000      2.00000
    431       1.8070      2.00000
    432       1.8175      2.00000
    433       7.6068      0.00000
    434       8.1123      0.00000
    435       8.1266      0.00000
    436       8.1738      0.00000
    437       8.2001      0.00000
    438       8.4135      0.00000
    439       8.4493      0.00000
    440       8.4569      0.00000
    441       8.4696      0.00000
    442       8.4851      0.00000
    443       8.5182      0.00000
    444       8.5510      0.00000
    445       8.5535      0.00000
    446       8.6036      0.00000
    447       8.6332      0.00000
    448       8.6556      0.00000
    449       8.6733      0.00000
    450       8.7571      0.00000
    451       8.7726      0.00000
    452       8.7854      0.00000
    453       8.8324      0.00000
    454       8.8426      0.00000
    455       8.8794      0.00000
    456       8.8835      0.00000
    457       8.8955      0.00000
    458       8.8997      0.00000
    459       8.9142      0.00000
    460       8.9231      0.00000
    461       8.9349      0.00000
    462       8.9708      0.00000
    463       8.9792      0.00000
    464       8.9895      0.00000
    465       9.0226      0.00000
    466       9.0761      0.00000
    467       9.0836      0.00000
    468       9.0945      0.00000
    469       9.1292      0.00000
    470       9.1427      0.00000
    471       9.1468      0.00000
    472       9.1620      0.00000
    473       9.1650      0.00000
    474       9.1812      0.00000
    475       9.2158      0.00000
    476       9.2296      0.00000
    477       9.2351      0.00000
    478       9.2421      0.00000
    479       9.2544      0.00000
    480       9.2772      0.00000
    481       9.3039      0.00000
    482       9.3198      0.00000
    483       9.3201      0.00000
    484       9.3463      0.00000
    485       9.3607      0.00000
    486       9.3637      0.00000
    487       9.3685      0.00000
    488       9.3888      0.00000
    489       9.3921      0.00000
    490       9.3951      0.00000
    491       9.4063      0.00000
    492       9.4071      0.00000
    493       9.4257      0.00000
    494       9.4397      0.00000
    495       9.4487      0.00000
    496       9.4535      0.00000
    497       9.4552      0.00000
    498       9.4751      0.00000
    499       9.4809      0.00000
    500       9.4873      0.00000
    501       9.4906      0.00000
    502       9.5013      0.00000
    503       9.5171      0.00000
    504       9.5487      0.00000
    505       9.5614      0.00000
    506       9.5747      0.00000
    507       9.5902      0.00000
    508       9.6099      0.00000
    509       9.6401      0.00000
    510       9.6496      0.00000
    511       9.6752      0.00000
    512       9.6880      0.00000
    513       9.6996      0.00000
    514       9.7101      0.00000
    515       9.7487      0.00000
    516       9.7494      0.00000
    517       9.7566      0.00000
    518       9.7863      0.00000
    519       9.8095      0.00000
    520       9.8405      0.00000
    521       9.8433      0.00000
    522       9.8700      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
 12.377 -15.076   0.025  -0.065  -0.042  -0.032   0.082   0.052
-15.076  18.383  -0.032   0.083   0.053   0.040  -0.105  -0.067
  0.025  -0.032  -8.571   0.028   0.020  10.313  -0.038  -0.027
 -0.065   0.083   0.028  -8.646  -0.052  -0.038  10.414   0.069
 -0.042   0.053   0.020  -0.052  -8.598  -0.027   0.069  10.350
 -0.032   0.040  10.313  -0.038  -0.027 -12.262   0.051   0.036
  0.082  -0.105  -0.038  10.414   0.069   0.051 -12.397  -0.093
  0.052  -0.067  -0.027   0.069  10.350   0.036  -0.093 -12.310
 total augmentation occupancy for first ion, spin component:           1
  2.914   0.519  -0.094   0.248   0.161  -0.040   0.109   0.070
  0.519   0.137  -0.089   0.232   0.149  -0.022   0.060   0.039
 -0.094  -0.089   2.210  -0.041  -0.042   0.264  -0.040  -0.031
  0.248   0.232  -0.041   2.374   0.108  -0.039   0.377   0.078
  0.161   0.149  -0.042   0.108   2.254  -0.030   0.078   0.302
 -0.040  -0.022   0.264  -0.039  -0.030   0.036  -0.012  -0.009
  0.109   0.060  -0.040   0.377   0.078  -0.012   0.070   0.023
  0.070   0.039  -0.031   0.078   0.302  -0.009   0.023   0.047


------------------------ 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    0.44: real time    0.44
    STRESS:  cpu time    1.33: real time    1.33
    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  3158.96112  3158.96112  3158.96112
  Ewald  -16827.07888-16869.09183-15845.14602    28.97004     5.61374   -82.53457
  Hartree  5628.16950  5600.35414  6062.28196    14.11536     0.52782   -22.63463
  E(xc)   -4053.16742 -4053.31601 -4048.52756     0.08557    -0.01940    -0.27972
  Local   -2064.24999 -1998.08926 -3397.98885   -41.60351    -7.73356    87.92368
  n-local -2180.43501 -2180.89753 -2195.52331    -0.11939     0.55904    -0.40857
  augment  1164.08422  1164.30367  1164.03709    -0.00767     0.09178     1.09195
  Kinetic 15127.28906 15133.88275 15056.04524    -0.89147     0.89683    18.16610
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total     -46.42740   -43.89293   -45.86034     0.54891    -0.06375     1.32424
  in kB     -45.40010   -42.92172   -44.84559     0.53677    -0.06234     1.29493
  external pressure =      -44.39 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
 -----------------------------------------------------------------------------------------------
   0.871E+02 0.245E+00 0.102E+03   -.104E+03 0.100E+02 -.128E+03   0.170E+02 -.103E+02 0.267E+02   0.313E-03 -.128E-03 0.200E-03
   0.830E+02 -.228E+01 0.914E+02   -.982E+02 0.136E+02 -.119E+03   0.152E+02 -.114E+02 0.277E+02   0.127E-03 -.467E-04 0.583E-03
   0.931E+02 0.617E+01 0.112E+03   -.110E+03 0.332E+01 -.139E+03   0.173E+02 -.949E+01 0.270E+02   0.721E-04 -.715E-04 -.573E-03
   -.931E+02 -.616E+01 -.112E+03   0.110E+03 -.333E+01 0.139E+03   -.173E+02 0.949E+01 -.270E+02   -.619E-04 0.751E-04 0.560E-03
   -.830E+02 0.227E+01 -.914E+02   0.982E+02 -.136E+02 0.119E+03   -.152E+02 0.114E+02 -.277E+02   -.131E-03 0.483E-04 -.610E-03
   -.871E+02 -.242E+00 -.102E+03   0.104E+03 -.100E+02 0.128E+03   -.170E+02 0.103E+02 -.267E+02   -.311E-03 0.133E-03 -.160E-03
   -.443E+02 0.762E+02 0.100E+03   0.445E+02 -.961E+02 -.128E+03   -.224E+00 0.198E+02 0.274E+02   -.812E-04 -.695E-04 -.150E-03
   -.402E+02 0.754E+02 0.926E+02   0.385E+02 -.947E+02 -.120E+03   0.164E+01 0.193E+02 0.275E+02   -.115E-03 -.777E-04 0.586E-03
   -.514E+02 0.788E+02 0.110E+03   0.530E+02 -.991E+02 -.137E+03   -.164E+01 0.203E+02 0.267E+02   -.185E-04 -.118E-03 -.534E-03
   0.514E+02 -.788E+02 -.110E+03   -.530E+02 0.991E+02 0.137E+03   0.163E+01 -.203E+02 -.267E+02   0.122E-04 0.124E-03 0.525E-03
   0.402E+02 -.754E+02 -.926E+02   -.386E+02 0.947E+02 0.120E+03   -.164E+01 -.193E+02 -.275E+02   0.111E-03 0.727E-04 -.618E-03
   0.443E+02 -.762E+02 -.100E+03   -.445E+02 0.961E+02 0.128E+03   0.222E+00 -.198E+02 -.274E+02   0.732E-04 0.674E-04 0.193E-03
   -.417E+02 -.786E+02 0.997E+02   0.587E+02 0.879E+02 -.127E+03   -.170E+02 -.927E+01 0.277E+02   0.840E-04 -.749E-04 -.711E-04
   -.425E+02 -.718E+02 0.928E+02   0.596E+02 0.797E+02 -.121E+03   -.171E+02 -.788E+01 0.278E+02   0.286E-04 -.315E-05 0.595E-03
   -.415E+02 -.833E+02 0.112E+03   0.582E+02 0.938E+02 -.139E+03   -.167E+02 -.105E+02 0.271E+02   0.733E-05 0.308E-04 -.568E-03
   0.415E+02 0.833E+02 -.112E+03   -.582E+02 -.937E+02 0.139E+03   0.167E+02 0.105E+02 -.271E+02   -.848E-05 -.396E-04 0.556E-03
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   0.202E+02 0.233E+01 -.661E+02   -.231E+02 -.272E+01 0.732E+02   0.290E+01 0.425E+00 -.719E+01   -.207E-04 0.661E-06 -.422E-05
   -.201E+02 -.232E+01 0.661E+02   0.230E+02 0.271E+01 -.733E+02   -.289E+01 -.423E+00 0.720E+01   0.206E-04 -.110E-05 0.153E-04
   0.224E+00 -.143E+00 0.706E+02   -.243E+00 0.159E+00 -.785E+02   0.203E-01 -.157E-01 0.789E+01   -.425E-05 -.474E-05 0.106E-03
   0.112E+01 0.990E-01 -.721E+02   -.128E+01 -.153E+00 0.800E+02   0.168E+00 0.484E-01 -.784E+01   -.235E-04 0.945E-05 -.388E-04
 -----------------------------------------------------------------------------------------------
   0.144E-01 0.217E-02 0.143E-01   -.839E-13 -.878E-13 -.668E-12   -.135E-01 -.255E-02 -.140E-01   0.835E-05 0.248E-04 0.225E-04
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      2.84874      0.71426      0.48009        -0.016097      0.001678      0.011573
      2.95723      0.75214      7.35120         0.009915     -0.007122      0.016048
      2.85372      0.69174     14.30945        -0.028929      0.003007     -0.031248
      1.92357      7.58062      6.42530         0.028258     -0.003306      0.028739
      1.82067      7.52039     13.38334        -0.010725      0.008734     -0.017854
      1.92891      7.55825     20.25434         0.016096     -0.000320     -0.011697
      7.53582      2.12647      0.46807        -0.018659      0.003891     -0.018585
      7.44365      2.16326      7.36872         0.000644      0.005653      0.011123
      7.58563      2.10534     14.31884        -0.022817      0.003752      0.000510
     -2.80798      6.16716      6.41580         0.022967     -0.004413     -0.002107
     -2.66600      6.10922     13.36583        -0.000892     -0.007103     -0.012950
     -2.75865      6.14600     20.26646         0.017782     -0.004823      0.018281
      3.93829      5.39790      0.45790         0.013583      0.001592     -0.000358
      3.93374      5.34612      7.36260         0.002116     -0.003895      0.012083
      3.93748      5.46175     14.30227         0.014404     -0.008478      0.004405
      0.84020      2.81051      6.43225        -0.013781      0.008765     -0.005582
      0.84394      2.92630     13.37200        -0.001190      0.003706     -0.013396
      0.83898      2.87455     20.27662        -0.012502     -0.002023     -0.000104
      1.87786      7.56013      3.91962        -0.004310     -0.002976      0.003162
      1.99901      7.63237     10.89109        -0.000058     -0.004702     -0.012222
      1.88664      7.55949     17.74869         0.016402     -0.005107     -0.026364
      2.89033      0.71269      2.98571        -0.016513      0.006342      0.027298
      2.77854      0.63994      9.84342         0.000282      0.005637      0.011827
      2.89983      0.71236     16.81500         0.003550      0.002936     -0.000969
     -2.67387      6.09687      3.91871         0.004289      0.008192      0.010325
     -2.77359      6.15827     10.86616         0.000179      0.000862      0.012217
     -2.76356      6.15523     17.76396         0.021909     -0.009343     -0.001032
      7.54077      2.11732      2.97061        -0.022531      0.008069      0.002648
      7.55152      2.11415      9.86837        -0.000503     -0.001282     -0.012766
      7.45126      2.17562     16.81580        -0.004233     -0.010278     -0.006633
      0.80965      2.88220      3.93289         0.009106      0.009024      0.015085
      0.81983      2.75707     10.87466         0.001766     -0.001858      0.004578
      0.82165      2.78856     17.77067         0.000648      0.004447      0.031040
      3.95578      5.48382      2.96385         0.000700     -0.004686     -0.029262
      3.95786      5.51550      9.85994        -0.000837      0.001624     -0.004929
      3.96778      5.39007     16.80154        -0.007923     -0.008566     -0.012302
     -0.85795      4.04061      1.72684        -0.015939     -0.014214      0.002875
     -0.83904      4.01900      8.61966         0.015429      0.013650      0.007676
     -0.85613      4.04632     15.56721         0.016556      0.006953     -0.008868
      5.63380      4.22619      5.16751        -0.021189     -0.010568      0.008428
      5.61683      4.25347     12.11483        -0.017365     -0.015654     -0.008147
      5.63537      4.23179     19.00764         0.011090      0.010162     -0.002371
      1.70788      5.50253      1.73441        -0.023521      0.016862     -0.022238
      1.71047      5.53413      8.64363        -0.011902      0.010623     -0.008580
      1.71316      5.51517     15.56887        -0.012023      0.000763     -0.005872
      3.06431      2.75718      5.16544         0.017503     -0.002438      0.006279
      3.06722      2.73821     12.09099         0.014030     -0.011325      0.007934
      3.06947      2.77005     19.00023         0.027533     -0.018511      0.022315
     -0.88872      6.98742      1.71705         0.018738     -0.001249      0.004967
     -0.87393      6.98372      8.60723         0.007061     -0.011956     -0.002161
     -0.85665      6.99357     15.54995        -0.001826      0.021329      0.019845
      5.63415      1.27872      5.18464         0.000973     -0.015716     -0.019986
      5.65158      1.28872     12.12727        -0.007419      0.013663      0.001978
      5.66618      1.28497     19.01739        -0.019278      0.006845     -0.004307
      5.02892      1.01124      1.70332         0.014809      0.020937     -0.018153
      5.02470      1.01619      8.73498        -0.004198      0.001120     -0.006038
      5.02920      1.03434     15.53076        -0.009923      0.009302     -0.015808
     -0.25176      7.23813      5.20362         0.011644     -0.009623      0.015698
     -0.24696      7.25617     11.99978         0.004584      0.000443      0.005856
     -0.25159      7.26122     19.03161        -0.013591     -0.018843      0.018084
      6.14212      3.79911      1.72710         0.030611      0.009104      0.009318
      6.15179      3.85320      8.69121        -0.000694     -0.000968      0.007034
      6.14270      3.83071     15.47624         0.016213      0.000280      0.018799
     -1.36512      4.44174      5.25833        -0.017683      0.000908     -0.019231
     -1.37397      4.41923     12.04346        -0.001256      0.001380     -0.007258
     -1.36471      4.47354     19.00740        -0.033889     -0.009096     -0.008984
      3.17485      3.40493      1.77341         0.015075      0.004214     -0.015441
      3.14375      3.40515      8.73122         0.003960     -0.000080      0.003548
      3.15490      3.39757     15.52779         0.022027     -0.006747     -0.008828
      1.62264      4.87474      5.20661        -0.021946      0.005778      0.009189
      1.63400      4.86733     12.00352        -0.003161     -0.001784     -0.004047
      1.60240      4.86751     18.96112        -0.013743     -0.006021      0.015769
      0.04392      0.00575      1.62562         0.042278     -0.028031     -0.028996
      9.54619      0.00344      8.26691         0.001885     -0.000930      0.003126
     -4.77766      8.26955     15.79261        -0.000122     -0.006382      0.010491
      0.00294      0.00282      4.94221        -0.000211      0.006699     -0.014915
     -4.76854      8.26905     12.46753        -0.001773      0.000904     -0.002316
     -0.04296     -0.00572     19.10874        -0.045253      0.027399      0.036912
      1.20495      2.13639      1.77335         0.007861      0.004650      0.010998
      1.18175      2.04498      8.64656         0.011570     -0.007255      0.001679
      1.19086      2.07283     15.54110         0.010763     -0.007711      0.002856
      3.58657      6.19955      5.19352        -0.010841      0.008008     -0.003057
      3.59592      6.22750     12.08801        -0.011995      0.007295     -0.001243
      3.57246      6.13571     18.96107        -0.008838     -0.004056     -0.011399
      7.18154     -0.00509      1.73676         0.009776     -0.007874     -0.016066
      7.18660      0.00718      8.64934        -0.000735     -0.006473      0.004845
      7.15871      0.00023     15.54207        -0.017710     -0.016492      0.022153
      2.39490     -0.00014      5.19249         0.017435      0.016037     -0.021990
     -2.40887      8.26525     12.08521         0.000575      0.005992     -0.004389
      2.37172      0.00513     18.99793        -0.009671      0.006881      0.015468
     -3.55832      6.14716      1.75871        -0.008893      0.036708      0.002992
      5.95122      6.23243      8.64581         0.001164      0.001872     -0.002028
     -3.57393      6.19503     15.53910        -0.001690      0.016203     -0.021849
      8.35142      2.07744      5.19546         0.002021     -0.016192      0.021781
     -1.17348      2.04007     12.08874        -0.000778     -0.001774      0.002569
     -1.21655      2.12557     18.97585         0.009805     -0.036744     -0.003537
      0.02609      5.51969      6.92665         0.003030     -0.002684      0.006776
      0.01789      5.51387     13.81178        -0.003841      0.009491      0.004529
      0.01750      5.51520      0.00859        -0.015976      0.012955      0.019119
      4.75966      2.75848      6.92281         0.004176     -0.009607     -0.004310
      4.75162      2.75279     13.80784        -0.003059      0.002914     -0.006171
      4.75988      2.75717     20.72601         0.015688     -0.012897     -0.019394
      4.78281      2.72459      3.47227        -0.011273     -0.023503      0.013575
      4.80220      2.76569     10.40375        -0.011090     -0.005071     -0.000079
      4.80050      2.75390     17.27489        -0.019247     -0.018874     -0.005060
     -0.02310      5.51841      3.45963         0.018991      0.018856      0.004146
     -0.02444      5.50675     10.33081         0.011060      0.005122      0.000299
     -0.00522      5.54809     17.26226         0.011401      0.023422     -0.013205
      3.66439      0.24896      1.72133        -0.004711     -0.016160     -0.002095
      3.66988      0.24459      8.63537        -0.012085      0.015086     -0.006619
      3.67628      0.25182     15.55231         0.006679     -0.007919     -0.002075
      1.10122      8.02060      5.18224        -0.005845      0.003779      0.002963
      1.10783      8.02791     12.09919         0.012720     -0.020164      0.008315
      1.11297      8.02357     19.01325         0.004864      0.006286      0.000601
      7.50975      3.04024      1.72054         0.003414      0.011797      0.020555
      7.49609      3.05902      8.63559        -0.008495     -0.006398     -0.018136
      7.50133      3.06069     15.53895         0.014468      0.021306      0.046735
     -2.72381      5.21179      5.19565        -0.008664     -0.016916     -0.047772
     -2.71834      5.21338     12.09893         0.012342      0.009510      0.020751
     -2.73255      5.23218     19.01401         0.005629     -0.005202     -0.022080
      3.16235      4.96770      1.73181        -0.029937      0.023217      0.010031
      3.15330      4.96538      8.64989         0.015161     -0.008586     -0.011010
      3.15795      4.95937     15.54757        -0.036717     -0.015148     -0.002661
      1.61962      3.31290      5.18687         0.030219      0.017503      0.000967
      1.62449      3.30705     12.08473        -0.020330      0.010974      0.013194
      1.61507      3.30469     19.00275         0.022606     -0.019834     -0.011283
      0.02358      0.00911      3.96215        -0.001961      0.005432      0.010746
     -4.76556      8.26689     13.44560        -0.001484      0.000300      0.003200
      9.14851     -0.06051     20.01627        -0.009026      0.034873     -0.023257
      0.40323      0.06024      0.71772         0.011952     -0.033983      0.015657
      9.54326      0.00559      7.28886         0.001351     -0.000265     -0.004151
     -4.79848      8.26328     16.77258         0.001983     -0.005502     -0.006744
 -----------------------------------------------------------------------------------
    total drift:                                0.000845     -0.000359      0.000357


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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -934.61007508 eV

  energy  without entropy=     -934.61007508  energy(sigma->0) =     -934.61007508
 
 d Force = 0.9560221E-03[ 0.201E-03, 0.171E-02]  d Energy = 0.9935457E-03-0.375E-04
 d Force = 0.2093839E+00[ 0.202E+00, 0.216E+00]  d Ewald  = 0.2093992E+00-0.153E-04


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


    POTLOK:  cpu time    0.04: real time    0.04


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


 stress matrix after NEB project (eV)
    -46.42740      0.54891      1.32424
      0.54891    -43.89293     -0.06375
      1.32424     -0.06375    -45.86034
  FORCES: max atom, RMS     0.064506    0.024059
  FORCE total and by dimension    0.276421    0.047772
  Stress total and by dimension   78.672622   46.427396


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


    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   :      61326.18 KBytes
  max/ min on nodes  :       5750.02       4786.15

    ORTHCH:  cpu time    0.24: real time    0.25
     LOOP+:  cpu time   14.17: real time   14.25


----------------------------------------- Iteration   31(   1)  ---------------------------------------


    POTLOK:  cpu time    0.03: real time    0.03
    SETDIJ:  cpu time    0.01: real time    0.01
     EDDAV:  cpu time    1.78: real time    1.79
       DOS:  cpu time    0.00: real time    0.00
    CHARGE:  cpu time    0.05: real time    0.04
    MIXING:  cpu time    0.00: real time    0.00
    --------------------------------------------
      LOOP:  cpu time    1.88: real time    1.88

 eigenvalue-minimisations  :  4320
 total energy-change (2. order) :-0.4837058E-03  (-0.2193136E-01)
 number of electron     863.9999941 magnetization 
 augmentation part      122.8597678 magnetization 

 Broyden mixing:
  rms(total) = 0.13198E-01    rms(broyden)= 0.13161E-01
  rms(prec ) = 0.13389E-01
  weight for this iteration     100.00

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      3158.96111844
  Ewald energy   TEWEN  =    -49540.92232745
  -Hartree energ DENC   =    -17290.78457858
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      3631.59934087
  PAW double counting   =    101766.56362848  -101762.80780529
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -8039.90621902
  atomic energy  EATOM  =     67142.68628395
  ---------------------------------------------------
  free energy    TOTEN  =      -934.61055862 eV

  energy without entropy =     -934.61055862  energy(sigma->0) =     -934.61055862


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




----------------------------------------- Iteration   31(   2)  ---------------------------------------


    POTLOK:  cpu time    0.03: real time    0.03
    SETDIJ:  cpu time    0.01: real time    0.01
    EDDIAG:  cpu time    0.34: real time    0.34
  RMM-DIIS:  cpu time    0.72: real time    0.73
    ORTHCH:  cpu time    0.12: real time    0.12
       DOS:  cpu time    0.00: real time    0.00
    CHARGE:  cpu time    0.04: real time    0.04
    MIXING:  cpu time    0.00: real time    0.00
    --------------------------------------------
      LOOP:  cpu time    1.27: real time    1.28

 eigenvalue-minimisations  :  4176
 total energy-change (2. order) :-0.5409728E-03  (-0.6393943E-03)
 number of electron     863.9999941 magnetization 
 augmentation part      122.8598702 magnetization 

 Broyden mixing:
  rms(total) = 0.45309E-02    rms(broyden)= 0.45160E-02
  rms(prec ) = 0.47565E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.0305
  1.0305

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      3158.96111844
  Ewald energy   TEWEN  =    -49540.92232745
  -Hartree energ DENC   =    -17290.76302646
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      3631.59745735
  PAW double counting   =    101761.61131635  -101757.85605541
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -8039.92586636
  atomic energy  EATOM  =     67142.68628395
  ---------------------------------------------------
  free energy    TOTEN  =      -934.61109959 eV

  energy without entropy =     -934.61109959  energy(sigma->0) =     -934.61109959


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




----------------------------------------- Iteration   31(   3)  ---------------------------------------


    POTLOK:  cpu time    0.03: real time    0.03
    SETDIJ:  cpu time    0.01: real time    0.01
    EDDIAG:  cpu time    0.34: real time    0.34
  RMM-DIIS:  cpu time    0.90: real time    0.91
    ORTHCH:  cpu time    0.12: real time    0.12
       DOS:  cpu time    0.00: real time    0.00
    CHARGE:  cpu time    0.04: real time    0.04
    MIXING:  cpu time    0.00: real time    0.00
    --------------------------------------------
      LOOP:  cpu time    1.44: real time    1.45

 eigenvalue-minimisations  :  5111
 total energy-change (2. order) : 0.5294818E-04  (-0.2183881E-04)
 number of electron     863.9999941 magnetization 
 augmentation part      122.8597325 magnetization 

 Broyden mixing:
  rms(total) = 0.26938E-02    rms(broyden)= 0.26914E-02
  rms(prec ) = 0.28392E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.6282
  1.0370  2.2194

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      3158.96111844
  Ewald energy   TEWEN  =    -49540.92232745
  -Hartree energ DENC   =    -17290.76859804
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      3631.59785950
  PAW double counting   =    101760.74683135  -101756.99100491
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -8039.92120946
  atomic energy  EATOM  =     67142.68628395
  ---------------------------------------------------
  free energy    TOTEN  =      -934.61104664 eV

  energy without entropy =     -934.61104664  energy(sigma->0) =     -934.61104664


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




----------------------------------------- Iteration   31(   4)  ---------------------------------------


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

 eigenvalue-minimisations  :  4446
 total energy-change (2. order) : 0.1051885E-04  (-0.1198710E-04)
 number of electron     863.9999941 magnetization 
 augmentation part      122.8595435 magnetization 

 Broyden mixing:
  rms(total) = 0.92212E-03    rms(broyden)= 0.92089E-03
  rms(prec ) = 0.97756E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.3492
  2.2042  0.9218  0.9218

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      3158.96111844
  Ewald energy   TEWEN  =    -49540.92232745
  -Hartree energ DENC   =    -17290.77304255
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      3631.59819230
  PAW double counting   =    101759.66346622  -101755.90617435
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -8039.91855268
  atomic energy  EATOM  =     67142.68628395
  ---------------------------------------------------
  free energy    TOTEN  =      -934.61103612 eV

  energy without entropy =     -934.61103612  energy(sigma->0) =     -934.61103612


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




----------------------------------------- Iteration   31(   5)  ---------------------------------------


    POTLOK:  cpu time    0.03: real time    0.03
    SETDIJ:  cpu time    0.01: real time    0.01
    EDDIAG:  cpu time    0.34: real time    0.34
  RMM-DIIS:  cpu time    0.92: real time    0.92
    ORTHCH:  cpu time    0.11: real time    0.12
       DOS:  cpu time    0.00: real time    0.00
    CHARGE:  cpu time    0.04: real time    0.04
    MIXING:  cpu time    0.00: real time    0.00
    --------------------------------------------
      LOOP:  cpu time    1.46: real time    1.47

 eigenvalue-minimisations  :  4976
 total energy-change (2. order) : 0.2241854E-05  (-0.9940363E-06)
 number of electron     863.9999941 magnetization 
 augmentation part      122.8595373 magnetization 

 Broyden mixing:
  rms(total) = 0.49698E-03    rms(broyden)= 0.49687E-03
  rms(prec ) = 0.52493E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.4320
  2.3116  0.8565  1.2800  1.2800

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      3158.96111844
  Ewald energy   TEWEN  =    -49540.92232745
  -Hartree energ DENC   =    -17290.77118731
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      3631.59803414
  PAW double counting   =    101759.50881048  -101755.75128520
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -8039.92048092
  atomic energy  EATOM  =     67142.68628395
  ---------------------------------------------------
  free energy    TOTEN  =      -934.61103388 eV

  energy without entropy =     -934.61103388  energy(sigma->0) =     -934.61103388


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




----------------------------------------- Iteration   31(   6)  ---------------------------------------


    POTLOK:  cpu time    0.03: real time    0.03
    SETDIJ:  cpu time    0.01: real time    0.01
    EDDIAG:  cpu time    0.34: real time    0.34
  RMM-DIIS:  cpu time    0.82: real time    0.83
    ORTHCH:  cpu time    0.12: real time    0.12
       DOS:  cpu time    0.00: real time    0.00
    --------------------------------------------
      LOOP:  cpu time    1.32: real time    1.33

 eigenvalue-minimisations  :  4516
 total energy-change (2. order) :-0.2615270E-06  (-0.8010879E-06)
 number of electron     863.9999941 magnetization 
 augmentation part      122.8595373 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      3158.96111844
  Ewald energy   TEWEN  =    -49540.92232745
  -Hartree energ DENC   =    -17290.76952992
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      3631.59788542
  PAW double counting   =    101759.25922762  -101755.50125965
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -8039.92243253
  atomic energy  EATOM  =     67142.68628395
  ---------------------------------------------------
  free energy    TOTEN  =      -934.61103414 eV

  energy without entropy =     -934.61103414  energy(sigma->0) =     -934.61103414


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




 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 -71.5153       2 -71.4673       3 -71.4937       4 -71.4940       5 -71.4671
       6 -71.5153       7 -71.4999       8 -71.4656       9 -71.4901      10 -71.4903
      11 -71.4655      12 -71.4997      13 -71.4994      14 -71.4562      15 -71.4961
      16 -71.4962      17 -71.4559      18 -71.4996      19 -71.4645      20 -71.4751
      21 -71.4802      22 -71.4802      23 -71.4753      24 -71.4642      25 -71.4915
      26 -71.4942      27 -71.5335      28 -71.5335      29 -71.4943      30 -71.4914
      31 -71.5161      32 -71.4929      33 -71.5273      34 -71.5272      35 -71.4931
      36 -71.5159      37 -71.7523      38 -71.7317      39 -71.6940      40 -71.6940
      41 -71.7316      42 -71.7525      43 -71.7383      44 -71.7318      45 -71.7002
      46 -71.7002      47 -71.7319      48 -71.7384      49 -71.7087      50 -71.7263
      51 -71.7060      52 -71.7057      53 -71.7263      54 -71.7088      55 -71.6974
      56 -71.6932      57 -71.6921      58 -71.6922      59 -71.6931      60 -71.6971
      61 -71.7542      62 -71.6976      63 -71.6971      64 -71.6973      65 -71.6978
      66 -71.7542      67 -71.7464      68 -71.6874      69 -71.6953      70 -71.6956
      71 -71.6872      72 -71.7466      73 -71.3332      74 -71.0877      75 -71.1457
      76 -71.1459      77 -71.0878      78 -71.3334      79 -44.6672      80 -44.5844
      81 -44.6239      82 -44.6241      83 -44.5842      84 -44.6676      85 -44.6859
      86 -44.6025      87 -44.6045      88 -44.6047      89 -44.6025      90 -44.6863
      91 -44.6248      92 -44.5875      93 -44.6247      94 -44.6249      95 -44.5873
      96 -44.6248      97 -44.7931      98 -44.9502      99 -44.8861     100 -44.9507
     101 -44.7928     102 -44.8864     103 -44.8368     104 -44.8641     105 -44.9013
     106 -44.9015     107 -44.8642     108 -44.8366     109 -86.5522     110 -86.5379
     111 -86.5354     112 -86.5354     113 -86.5378     114 -86.5521     115 -86.5794
     116 -86.5426     117 -86.5377     118 -86.5378     119 -86.5426     120 -86.5794
     121 -86.5724     122 -86.5400     123 -86.5446     124 -86.5448     125 -86.5398
     126 -86.5725     127 -35.7902     128 -35.7639     129 -36.2606     130 -36.2603
     131 -35.7638     132 -35.7898
 
 
 
 E-fermi :   2.0555     XC(G=0): -10.0061     alpha+bet :-11.5698


 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -36.0574      2.00000
      2     -36.0570      2.00000
      3     -36.0175      2.00000
      4     -36.0174      2.00000
      5     -35.9998      2.00000
      6     -35.9996      2.00000
      7     -35.9855      2.00000
      8     -35.9853      2.00000
      9     -35.9547      2.00000
     10     -35.9545      2.00000
     11     -35.9154      2.00000
     12     -35.9152      2.00000
     13     -35.8069      2.00000
     14     -35.8065      2.00000
     15     -35.7956      2.00000
     16     -35.7952      2.00000
     17     -35.7534      2.00000
     18     -35.7533      2.00000
     19     -35.7488      2.00000
     20     -35.7486      2.00000
     21     -35.7464      2.00000
     22     -35.7462      2.00000
     23     -35.7291      2.00000
     24     -35.7290      2.00000
     25     -35.7256      2.00000
     26     -35.7251      2.00000
     27     -35.7114      2.00000
     28     -35.7108      2.00000
     29     -35.7082      2.00000
     30     -35.7072      2.00000
     31     -18.3227      2.00000
     32     -18.3001      2.00000
     33     -18.2949      2.00000
     34     -18.2873      2.00000
     35     -18.2700      2.00000
     36     -18.2596      2.00000
     37     -18.2568      2.00000
     38     -18.2477      2.00000
     39     -18.2473      2.00000
     40     -18.2221      2.00000
     41     -18.2176      2.00000
     42     -18.1710      2.00000
     43     -18.1693      2.00000
     44     -18.1605      2.00000
     45     -18.1486      2.00000
     46     -18.1473      2.00000
     47     -18.0750      2.00000
     48     -18.0608      2.00000
     49     -17.5643      2.00000
     50     -17.4520      2.00000
     51     -17.4435      2.00000
     52     -17.3008      2.00000
     53     -17.2939      2.00000
     54     -17.2730      2.00000
     55     -17.2462      2.00000
     56     -17.2438      2.00000
     57     -17.2349      2.00000
     58     -17.2338      2.00000
     59     -17.2292      2.00000
     60     -17.2277      2.00000
     61     -17.2117      2.00000
     62     -17.1854      2.00000
     63     -17.1849      2.00000
     64     -17.1810      2.00000
     65     -17.1780      2.00000
     66     -17.1722      2.00000
     67     -17.1614      2.00000
     68     -17.1468      2.00000
     69     -17.1297      2.00000
     70     -17.1118      2.00000
     71     -17.1082      2.00000
     72     -17.1045      2.00000
     73     -17.0876      2.00000
     74     -17.0873      2.00000
     75     -17.0792      2.00000
     76     -17.0790      2.00000
     77     -17.0755      2.00000
     78     -17.0732      2.00000
     79     -17.0691      2.00000
     80     -17.0560      2.00000
     81     -17.0531      2.00000
     82     -17.0445      2.00000
     83     -17.0440      2.00000
     84     -17.0388      2.00000
     85     -17.0373      2.00000
     86     -17.0303      2.00000
     87     -17.0279      2.00000
     88     -17.0052      2.00000
     89     -16.9924      2.00000
     90     -16.9640      2.00000
     91     -16.9608      2.00000
     92     -16.9488      2.00000
     93     -16.9343      2.00000
     94     -16.9295      2.00000
     95     -16.9248      2.00000
     96     -16.9239      2.00000
     97     -16.9102      2.00000
     98     -16.8978      2.00000
     99     -16.8932      2.00000
    100     -16.8871      2.00000
    101     -16.8852      2.00000
    102     -16.8812      2.00000
    103     -16.8806      2.00000
    104     -16.8735      2.00000
    105     -16.8731      2.00000
    106     -16.8653      2.00000
    107     -16.8630      2.00000
    108     -16.8610      2.00000
    109     -16.8562      2.00000
    110     -16.8527      2.00000
    111     -16.8493      2.00000
    112     -16.8448      2.00000
    113     -16.8444      2.00000
    114     -16.8384      2.00000
    115     -16.8350      2.00000
    116     -16.8042      2.00000
    117     -16.8018      2.00000
    118     -16.7898      2.00000
    119     -16.7819      2.00000
    120     -16.7750      2.00000
    121     -16.7696      2.00000
    122     -16.7353      2.00000
    123     -16.7298      2.00000
    124     -16.7000      2.00000
    125     -16.6972      2.00000
    126     -16.6938      2.00000
    127     -16.6851      2.00000
    128     -16.6834      2.00000
    129     -16.6808      2.00000
    130     -16.6751      2.00000
    131     -16.6438      2.00000
    132     -16.6432      2.00000
    133     -16.6372      2.00000
    134     -16.6331      2.00000
    135     -16.6131      2.00000
    136     -16.6116      2.00000
    137     -16.5949      2.00000
    138     -16.5922      2.00000
    139     -15.5857      2.00000
    140     -15.4448      2.00000
    141     -15.4416      2.00000
    142     -15.4336      2.00000
    143     -15.4219      2.00000
    144     -15.3906      2.00000
    145     -15.3810      2.00000
    146     -15.3781      2.00000
    147     -15.3711      2.00000
    148     -15.3600      2.00000
    149     -15.3494      2.00000
    150     -15.3489      2.00000
    151     -15.3241      2.00000
    152     -15.3184      2.00000
    153     -15.3162      2.00000
    154     -15.3038      2.00000
    155     -15.2563      2.00000
    156     -15.2434      2.00000
    157     -15.2394      2.00000
    158     -15.2311      2.00000
    159     -15.2301      2.00000
    160     -15.2246      2.00000
    161     -15.2240      2.00000
    162     -15.2041      2.00000
    163     -15.2030      2.00000
    164     -15.1912      2.00000
    165     -15.1893      2.00000
    166     -15.1888      2.00000
    167     -15.1852      2.00000
    168     -15.1773      2.00000
    169     -15.1711      2.00000
    170     -15.1688      2.00000
    171     -15.1688      2.00000
    172     -15.1617      2.00000
    173     -15.1456      2.00000
    174     -15.1390      2.00000
    175     -15.1103      2.00000
    176     -15.1018      2.00000
    177     -15.0936      2.00000
    178     -15.0863      2.00000
    179     -15.0859      2.00000
    180     -15.0824      2.00000
    181     -15.0796      2.00000
    182     -15.0589      2.00000
    183     -15.0529      2.00000
    184     -15.0395      2.00000
    185     -15.0383      2.00000
    186     -15.0377      2.00000
    187     -15.0337      2.00000
    188     -15.0192      2.00000
    189     -15.0115      2.00000
    190     -14.9733      2.00000
    191     -14.9519      2.00000
    192     -14.9481      2.00000
    193     -14.9320      2.00000
    194     -14.8212      2.00000
    195     -14.7400      2.00000
    196     -14.7205      2.00000
    197     -14.6514      2.00000
    198     -14.6387      2.00000
    199      -5.3274      2.00000
    200      -5.1828      2.00000
    201      -5.1754      2.00000
    202      -5.0039      2.00000
    203      -4.9937      2.00000
    204      -4.9347      2.00000
    205      -4.9242      2.00000
    206      -4.9132      2.00000
    207      -4.9054      2.00000
    208      -4.9043      2.00000
    209      -4.8939      2.00000
    210      -4.8569      2.00000
    211      -4.8435      2.00000
    212      -4.8254      2.00000
    213      -4.8208      2.00000
    214      -4.8197      2.00000
    215      -4.8167      2.00000
    216      -4.8156      2.00000
    217      -3.3214      2.00000
    218      -3.1333      2.00000
    219      -3.0849      2.00000
    220      -3.0722      2.00000
    221      -3.0346      2.00000
    222      -3.0238      2.00000
    223      -3.0178      2.00000
    224      -3.0160      2.00000
    225      -3.0028      2.00000
    226      -2.9945      2.00000
    227      -2.9942      2.00000
    228      -2.9809      2.00000
    229      -2.9771      2.00000
    230      -2.9729      2.00000
    231      -2.9655      2.00000
    232      -2.9335      2.00000
    233      -2.9293      2.00000
    234      -2.9266      2.00000
    235      -2.8674      2.00000
    236      -2.8439      2.00000
    237      -2.8161      2.00000
    238      -2.7807      2.00000
    239      -2.7711      2.00000
    240      -2.7507      2.00000
    241      -2.7492      2.00000
    242      -2.7170      2.00000
    243      -2.6908      2.00000
    244      -2.6546      2.00000
    245      -2.6523      2.00000
    246      -2.6411      2.00000
    247      -2.6404      2.00000
    248      -2.6305      2.00000
    249      -2.6095      2.00000
    250      -2.6008      2.00000
    251      -2.5732      2.00000
    252      -2.5571      2.00000
    253      -2.5524      2.00000
    254      -2.5493      2.00000
    255      -2.5426      2.00000
    256      -2.5409      2.00000
    257      -2.4811      2.00000
    258      -2.4800      2.00000
    259      -2.4725      2.00000
    260      -2.4650      2.00000
    261      -2.4611      2.00000
    262      -2.4543      2.00000
    263      -2.4414      2.00000
    264      -2.4334      2.00000
    265      -2.4220      2.00000
    266      -2.4219      2.00000
    267      -2.4120      2.00000
    268      -2.4108      2.00000
    269      -2.4039      2.00000
    270      -2.3556      2.00000
    271      -2.3402      2.00000
    272      -2.3215      2.00000
    273      -2.3142      2.00000
    274      -2.1529      2.00000
    275      -1.8657      2.00000
    276      -1.7414      2.00000
    277      -1.1066      2.00000
    278      -1.0898      2.00000
    279      -1.0845      2.00000
    280      -1.0631      2.00000
    281      -1.0439      2.00000
    282      -1.0093      2.00000
    283      -0.8869      2.00000
    284      -0.8728      2.00000
    285      -0.8665      2.00000
    286      -0.8602      2.00000
    287      -0.7940      2.00000
    288      -0.7845      2.00000
    289      -0.7421      2.00000
    290      -0.7391      2.00000
    291      -0.7175      2.00000
    292      -0.6925      2.00000
    293      -0.6845      2.00000
    294      -0.6812      2.00000
    295      -0.6742      2.00000
    296      -0.6677      2.00000
    297      -0.6592      2.00000
    298      -0.6140      2.00000
    299      -0.5293      2.00000
    300      -0.5181      2.00000
    301      -0.5116      2.00000
    302      -0.5102      2.00000
    303      -0.5065      2.00000
    304      -0.4948      2.00000
    305      -0.4920      2.00000
    306      -0.4671      2.00000
    307      -0.4642      2.00000
    308      -0.4635      2.00000
    309      -0.4587      2.00000
    310      -0.4527      2.00000
    311      -0.4350      2.00000
    312      -0.4050      2.00000
    313      -0.3967      2.00000
    314      -0.3829      2.00000
    315      -0.3702      2.00000
    316      -0.3604      2.00000
    317      -0.3542      2.00000
    318      -0.3461      2.00000
    319      -0.3453      2.00000
    320      -0.3321      2.00000
    321      -0.3201      2.00000
    322      -0.3104      2.00000
    323      -0.3018      2.00000
    324      -0.2754      2.00000
    325      -0.2679      2.00000
    326      -0.2677      2.00000
    327      -0.2579      2.00000
    328      -0.2439      2.00000
    329      -0.0636      2.00000
    330      -0.0545      2.00000
    331       0.0129      2.00000
    332       0.0172      2.00000
    333       0.0376      2.00000
    334       0.0451      2.00000
    335       0.0490      2.00000
    336       0.0498      2.00000
    337       0.0534      2.00000
    338       0.0950      2.00000
    339       0.1082      2.00000
    340       0.1196      2.00000
    341       0.1203      2.00000
    342       0.1247      2.00000
    343       0.1420      2.00000
    344       0.1755      2.00000
    345       0.1786      2.00000
    346       0.1794      2.00000
    347       0.1926      2.00000
    348       0.2019      2.00000
    349       0.2026      2.00000
    350       0.2041      2.00000
    351       0.2331      2.00000
    352       0.2383      2.00000
    353       0.2595      2.00000
    354       0.2638      2.00000
    355       0.2706      2.00000
    356       0.2815      2.00000
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    358       0.3050      2.00000
    359       0.3778      2.00000
    360       0.3921      2.00000
    361       0.3997      2.00000
    362       0.4060      2.00000
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    370       0.9344      2.00000
    371       0.9522      2.00000
    372       0.9659      2.00000
    373       0.9661      2.00000
    374       0.9764      2.00000
    375       0.9874      2.00000
    376       0.9952      2.00000
    377       1.0244      2.00000
    378       1.0324      2.00000
    379       1.0646      2.00000
    380       1.1183      2.00000
    381       1.1376      2.00000
    382       1.1880      2.00000
    383       1.1886      2.00000
    384       1.2104      2.00000
    385       1.2392      2.00000
    386       1.2474      2.00000
    387       1.2495      2.00000
    388       1.2513      2.00000
    389       1.2552      2.00000
    390       1.2610      2.00000
    391       1.2650      2.00000
    392       1.2733      2.00000
    393       1.2981      2.00000
    394       1.3013      2.00000
    395       1.3058      2.00000
    396       1.3145      2.00000
    397       1.3164      2.00000
    398       1.3368      2.00000
    399       1.3602      2.00000
    400       1.3786      2.00000
    401       1.3880      2.00000
    402       1.3918      2.00000
    403       1.3961      2.00000
    404       1.4241      2.00000
    405       1.4315      2.00000
    406       1.4446      2.00000
    407       1.4518      2.00000
    408       1.4796      2.00000
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    410       1.5161      2.00000
    411       1.5392      2.00000
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    414       1.5716      2.00000
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    420       1.6742      2.00000
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    426       1.7293      2.00000
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    428       1.7456      2.00000
    429       1.7723      2.00000
    430       1.7793      2.00000
    431       1.8025      2.00000
    432       1.8102      2.00000
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    513       9.7030      0.00000
    514       9.7092      0.00000
    515       9.7456      0.00000
    516       9.7479      0.00000
    517       9.7608      0.00000
    518       9.7869      0.00000
    519       9.8043      0.00000
    520       9.8457      0.00000
    521       9.8490      0.00000
    522       9.8698      0.00000

 k-point     3 :       0.0000    0.5000    0.0000
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      2     -36.0570      2.00000
      3     -36.0175      2.00000
      4     -36.0174      2.00000
      5     -35.9998      2.00000
      6     -35.9996      2.00000
      7     -35.9855      2.00000
      8     -35.9853      2.00000
      9     -35.9547      2.00000
     10     -35.9545      2.00000
     11     -35.9154      2.00000
     12     -35.9152      2.00000
     13     -35.8069      2.00000
     14     -35.8065      2.00000
     15     -35.7956      2.00000
     16     -35.7952      2.00000
     17     -35.7534      2.00000
     18     -35.7533      2.00000
     19     -35.7488      2.00000
     20     -35.7486      2.00000
     21     -35.7464      2.00000
     22     -35.7462      2.00000
     23     -35.7291      2.00000
     24     -35.7290      2.00000
     25     -35.7256      2.00000
     26     -35.7251      2.00000
     27     -35.7113      2.00000
     28     -35.7108      2.00000
     29     -35.7082      2.00000
     30     -35.7072      2.00000
     31     -18.3220      2.00000
     32     -18.3091      2.00000
     33     -18.3007      2.00000
     34     -18.2966      2.00000
     35     -18.2834      2.00000
     36     -18.2772      2.00000
     37     -18.2607      2.00000
     38     -18.2423      2.00000
     39     -18.2333      2.00000
     40     -18.2081      2.00000
     41     -18.2071      2.00000
     42     -18.2021      2.00000
     43     -18.1613      2.00000
     44     -18.1535      2.00000
     45     -18.1386      2.00000
     46     -18.1330      2.00000
     47     -18.1166      2.00000
     48     -18.0362      2.00000
     49     -17.4127      2.00000
     50     -17.3974      2.00000
     51     -17.3720      2.00000
     52     -17.3645      2.00000
     53     -17.3507      2.00000
     54     -17.3471      2.00000
     55     -17.2601      2.00000
     56     -17.2446      2.00000
     57     -17.2390      2.00000
     58     -17.2386      2.00000
     59     -17.2220      2.00000
     60     -17.2149      2.00000
     61     -17.2117      2.00000
     62     -17.2026      2.00000
     63     -17.1919      2.00000
     64     -17.1899      2.00000
     65     -17.1791      2.00000
     66     -17.1606      2.00000
     67     -17.1506      2.00000
     68     -17.1488      2.00000
     69     -17.1362      2.00000
     70     -17.1270      2.00000
     71     -17.1234      2.00000
     72     -17.1177      2.00000
     73     -17.1175      2.00000
     74     -17.1117      2.00000
     75     -17.1042      2.00000
     76     -17.0873      2.00000
     77     -17.0754      2.00000
     78     -17.0592      2.00000
     79     -17.0579      2.00000
     80     -17.0517      2.00000
     81     -17.0486      2.00000
     82     -17.0420      2.00000
     83     -17.0417      2.00000
     84     -17.0381      2.00000
     85     -17.0161      2.00000
     86     -17.0144      2.00000
     87     -17.0052      2.00000
     88     -16.9906      2.00000
     89     -16.9844      2.00000
     90     -16.9763      2.00000
     91     -16.9534      2.00000
     92     -16.9495      2.00000
     93     -16.9347      2.00000
     94     -16.9345      2.00000
     95     -16.9208      2.00000
     96     -16.9170      2.00000
     97     -16.9119      2.00000
     98     -16.9039      2.00000
     99     -16.8954      2.00000
    100     -16.8952      2.00000
    101     -16.8899      2.00000
    102     -16.8853      2.00000
    103     -16.8835      2.00000
    104     -16.8776      2.00000
    105     -16.8744      2.00000
    106     -16.8727      2.00000
    107     -16.8652      2.00000
    108     -16.8602      2.00000
    109     -16.8492      2.00000
    110     -16.8464      2.00000
    111     -16.8444      2.00000
    112     -16.8423      2.00000
    113     -16.8416      2.00000
    114     -16.8294      2.00000
    115     -16.8159      2.00000
    116     -16.8034      2.00000
    117     -16.8013      2.00000
    118     -16.7917      2.00000
    119     -16.7834      2.00000
    120     -16.7803      2.00000
    121     -16.7714      2.00000
    122     -16.7656      2.00000
    123     -16.7300      2.00000
    124     -16.7219      2.00000
    125     -16.7183      2.00000
    126     -16.7065      2.00000
    127     -16.6843      2.00000
    128     -16.6749      2.00000
    129     -16.6627      2.00000
    130     -16.6578      2.00000
    131     -16.6419      2.00000
    132     -16.6417      2.00000
    133     -16.6250      2.00000
    134     -16.6199      2.00000
    135     -16.6170      2.00000
    136     -16.6169      2.00000
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    138     -16.5966      2.00000
    139     -15.5178      2.00000
    140     -15.4867      2.00000
    141     -15.4350      2.00000
    142     -15.4250      2.00000
    143     -15.4195      2.00000
    144     -15.4194      2.00000
    145     -15.3925      2.00000
    146     -15.3843      2.00000
    147     -15.3654      2.00000
    148     -15.3524      2.00000
    149     -15.3430      2.00000
    150     -15.3369      2.00000
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    152     -15.3239      2.00000
    153     -15.3198      2.00000
    154     -15.3095      2.00000
    155     -15.3034      2.00000
    156     -15.2998      2.00000
    157     -15.2738      2.00000
    158     -15.2602      2.00000
    159     -15.2476      2.00000
    160     -15.2419      2.00000
    161     -15.2217      2.00000
    162     -15.2164      2.00000
    163     -15.2134      2.00000
    164     -15.2113      2.00000
    165     -15.1959      2.00000
    166     -15.1943      2.00000
    167     -15.1713      2.00000
    168     -15.1705      2.00000
    169     -15.1599      2.00000
    170     -15.1548      2.00000
    171     -15.1364      2.00000
    172     -15.1317      2.00000
    173     -15.1171      2.00000
    174     -15.1101      2.00000
    175     -15.1083      2.00000
    176     -15.0932      2.00000
    177     -15.0853      2.00000
    178     -15.0831      2.00000
    179     -15.0743      2.00000
    180     -15.0690      2.00000
    181     -15.0617      2.00000
    182     -15.0594      2.00000
    183     -15.0524      2.00000
    184     -15.0499      2.00000
    185     -15.0475      2.00000
    186     -15.0399      2.00000
    187     -15.0351      2.00000
    188     -15.0005      2.00000
    189     -14.9982      2.00000
    190     -14.9783      2.00000
    191     -14.9755      2.00000
    192     -14.9489      2.00000
    193     -14.9045      2.00000
    194     -14.8126      2.00000
    195     -14.7235      2.00000
    196     -14.7135      2.00000
    197     -14.6517      2.00000
    198     -14.6418      2.00000
    199      -5.2001      2.00000
    200      -5.1184      2.00000
    201      -5.0902      2.00000
    202      -5.0783      2.00000
    203      -4.9999      2.00000
    204      -4.9954      2.00000
    205      -4.9927      2.00000
    206      -4.9400      2.00000
    207      -4.9247      2.00000
    208      -4.9200      2.00000
    209      -4.9103      2.00000
    210      -4.9078      2.00000
    211      -4.8544      2.00000
    212      -4.8395      2.00000
    213      -4.8285      2.00000
    214      -4.7932      2.00000
    215      -4.7788      2.00000
    216      -4.7384      2.00000
    217      -3.3042      2.00000
    218      -3.2989      2.00000
    219      -3.2525      2.00000
    220      -3.2126      2.00000
    221      -3.2049      2.00000
    222      -3.1937      2.00000
    223      -3.1937      2.00000
    224      -3.0259      2.00000
    225      -2.9951      2.00000
    226      -2.9918      2.00000
    227      -2.9745      2.00000
    228      -2.9589      2.00000
    229      -2.9507      2.00000
    230      -2.9204      2.00000
    231      -2.8774      2.00000
    232      -2.8772      2.00000
    233      -2.8707      2.00000
    234      -2.8652      2.00000
    235      -2.8560      2.00000
    236      -2.8502      2.00000
    237      -2.8288      2.00000
    238      -2.8263      2.00000
    239      -2.8243      2.00000
    240      -2.7989      2.00000
    241      -2.7962      2.00000
    242      -2.7849      2.00000
    243      -2.7385      2.00000
    244      -2.6793      2.00000
    245      -2.6617      2.00000
    246      -2.6361      2.00000
    247      -2.6290      2.00000
    248      -2.6250      2.00000
    249      -2.6175      2.00000
    250      -2.6174      2.00000
    251      -2.5845      2.00000
    252      -2.5778      2.00000
    253      -2.5678      2.00000
    254      -2.5355      2.00000
    255      -2.4906      2.00000
    256      -2.4711      2.00000
    257      -2.4595      2.00000
    258      -2.4545      2.00000
    259      -2.4500      2.00000
    260      -2.4348      2.00000
    261      -2.4285      2.00000
    262      -2.4261      2.00000
    263      -2.4153      2.00000
    264      -2.3716      2.00000
    265      -2.3691      2.00000
    266      -2.3530      2.00000
    267      -2.3446      2.00000
    268      -2.3361      2.00000
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    270      -2.3248      2.00000
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    274      -2.1380      2.00000
    275      -1.8688      2.00000
    276      -1.7272      2.00000
    277      -1.0664      2.00000
    278      -1.0043      2.00000
    279      -1.0026      2.00000
    280      -0.9833      2.00000
    281      -0.9746      2.00000
    282      -0.9710      2.00000
    283      -0.9512      2.00000
    284      -0.8486      2.00000
    285      -0.8373      2.00000
    286      -0.8080      2.00000
    287      -0.7988      2.00000
    288      -0.7916      2.00000
    289      -0.7850      2.00000
    290      -0.7778      2.00000
    291      -0.7621      2.00000
    292      -0.6814      2.00000
    293      -0.6662      2.00000
    294      -0.6202      2.00000
    295      -0.6195      2.00000
    296      -0.5899      2.00000
    297      -0.5768      2.00000
    298      -0.5721      2.00000
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    300      -0.5516      2.00000
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    313      -0.4100      2.00000
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    315      -0.3916      2.00000
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    317      -0.3422      2.00000
    318      -0.3346      2.00000
    319      -0.3183      2.00000
    320      -0.3124      2.00000
    321      -0.3100      2.00000
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    323      -0.2773      2.00000
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    333      -0.0551      2.00000
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    335      -0.0405      2.00000
    336      -0.0367      2.00000
    337       0.0374      2.00000
    338       0.0460      2.00000
    339       0.0710      2.00000
    340       0.0982      2.00000
    341       0.1018      2.00000
    342       0.1069      2.00000
    343       0.1442      2.00000
    344       0.1544      2.00000
    345       0.1634      2.00000
    346       0.1636      2.00000
    347       0.1798      2.00000
    348       0.1875      2.00000
    349       0.2097      2.00000
    350       0.2181      2.00000
    351       0.2327      2.00000
    352       0.2344      2.00000
    353       0.2655      2.00000
    354       0.3055      2.00000
    355       0.3193      2.00000
    356       0.3323      2.00000
    357       0.3379      2.00000
    358       0.4231      2.00000
    359       0.4278      2.00000
    360       0.4657      2.00000
    361       0.4822      2.00000
    362       0.4916      2.00000
    363       0.5003      2.00000
    364       0.5134      2.00000
    365       0.5185      2.00000
    366       0.5620      2.00000
    367       0.8655      2.00000
    368       0.8897      2.00000
    369       0.9058      2.00000
    370       0.9104      2.00000
    371       0.9423      2.00000
    372       0.9590      2.00000
    373       0.9841      2.00000
    374       1.0240      2.00000
    375       1.0703      2.00000
    376       1.0756      2.00000
    377       1.0932      2.00000
    378       1.1058      2.00000
    379       1.1121      2.00000
    380       1.1481      2.00000
    381       1.1488      2.00000
    382       1.1694      2.00000
    383       1.1755      2.00000
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    391       1.2551      2.00000
    392       1.2586      2.00000
    393       1.2895      2.00000
    394       1.2906      2.00000
    395       1.3013      2.00000
    396       1.3197      2.00000
    397       1.3338      2.00000
    398       1.3382      2.00000
    399       1.3463      2.00000
    400       1.3633      2.00000
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    402       1.3960      2.00000
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    404       1.4068      2.00000
    405       1.4432      2.00000
    406       1.4478      2.00000
    407       1.4659      2.00000
    408       1.4748      2.00000
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    411       1.5069      2.00000
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    419       1.5851      2.00000
    420       1.6040      2.00000
    421       1.6128      2.00000
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    424       1.6661      2.00000
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    428       1.7777      2.00000
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    432       1.8173      2.00000
    433       7.6000      0.00000
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    437       8.2072      0.00000
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    440       8.4429      0.00000
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    448       8.6591      0.00000
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    450       8.7456      0.00000
    451       8.7560      0.00000
    452       8.7642      0.00000
    453       8.8068      0.00000
    454       8.8467      0.00000
    455       8.8574      0.00000
    456       8.8759      0.00000
    457       8.8890      0.00000
    458       8.9015      0.00000
    459       8.9264      0.00000
    460       8.9336      0.00000
    461       8.9652      0.00000
    462       8.9789      0.00000
    463       8.9940      0.00000
    464       9.0014      0.00000
    465       9.0341      0.00000
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    468       9.0899      0.00000
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    470       9.1512      0.00000
    471       9.1541      0.00000
    472       9.1662      0.00000
    473       9.1670      0.00000
    474       9.1843      0.00000
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    476       9.2321      0.00000
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    478       9.2501      0.00000
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    480       9.2767      0.00000
    481       9.3032      0.00000
    482       9.3215      0.00000
    483       9.3291      0.00000
    484       9.3397      0.00000
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    487       9.3596      0.00000
    488       9.3799      0.00000
    489       9.3838      0.00000
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    491       9.4085      0.00000
    492       9.4171      0.00000
    493       9.4338      0.00000
    494       9.4373      0.00000
    495       9.4397      0.00000
    496       9.4438      0.00000
    497       9.4525      0.00000
    498       9.4591      0.00000
    499       9.4740      0.00000
    500       9.4928      0.00000
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    502       9.5060      0.00000
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    512       9.6789      0.00000
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    519       9.8037      0.00000
    520       9.8353      0.00000
    521       9.8439      0.00000
    522       9.8669      0.00000

 k-point     4 :       0.5000    0.5000    0.0000
  band No.  band energies     occupation 
      1     -36.0574      2.00000
      2     -36.0570      2.00000
      3     -36.0175      2.00000
      4     -36.0174      2.00000
      5     -35.9998      2.00000
      6     -35.9996      2.00000
      7     -35.9855      2.00000
      8     -35.9853      2.00000
      9     -35.9547      2.00000
     10     -35.9545      2.00000
     11     -35.9154      2.00000
     12     -35.9152      2.00000
     13     -35.8069      2.00000
     14     -35.8065      2.00000
     15     -35.7956      2.00000
     16     -35.7952      2.00000
     17     -35.7534      2.00000
     18     -35.7533      2.00000
     19     -35.7488      2.00000
     20     -35.7486      2.00000
     21     -35.7464      2.00000
     22     -35.7462      2.00000
     23     -35.7291      2.00000
     24     -35.7290      2.00000
     25     -35.7256      2.00000
     26     -35.7251      2.00000
     27     -35.7114      2.00000
     28     -35.7108      2.00000
     29     -35.7082      2.00000
     30     -35.7072      2.00000
     31     -18.3215      2.00000
     32     -18.3185      2.00000
     33     -18.2954      2.00000
     34     -18.2931      2.00000
     35     -18.2837      2.00000
     36     -18.2811      2.00000
     37     -18.2345      2.00000
     38     -18.2313      2.00000
     39     -18.2292      2.00000
     40     -18.2224      2.00000
     41     -18.2174      2.00000
     42     -18.2110      2.00000
     43     -18.1735      2.00000
     44     -18.1695      2.00000
     45     -18.1270      2.00000
     46     -18.1245      2.00000
     47     -18.1212      2.00000
     48     -18.0275      2.00000
     49     -17.4138      2.00000
     50     -17.3973      2.00000
     51     -17.3691      2.00000
     52     -17.3661      2.00000
     53     -17.3519      2.00000
     54     -17.3457      2.00000
     55     -17.2495      2.00000
     56     -17.2488      2.00000
     57     -17.2416      2.00000
     58     -17.2343      2.00000
     59     -17.2211      2.00000
     60     -17.2162      2.00000
     61     -17.2101      2.00000
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    517       9.7569      0.00000
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    522       9.8702      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
 12.378 -15.076   0.025  -0.065  -0.042  -0.032   0.082   0.052
-15.076  18.383  -0.032   0.083   0.053   0.040  -0.105  -0.067
  0.025  -0.032  -8.571   0.028   0.020  10.314  -0.038  -0.027
 -0.065   0.083   0.028  -8.646  -0.052  -0.038  10.414   0.069
 -0.042   0.053   0.020  -0.052  -8.598  -0.027   0.069  10.350
 -0.032   0.040  10.314  -0.038  -0.027 -12.262   0.051   0.036
  0.082  -0.105  -0.038  10.414   0.069   0.051 -12.397  -0.093
  0.052  -0.067  -0.027   0.069  10.350   0.036  -0.093 -12.311
 total augmentation occupancy for first ion, spin component:           1
  2.913   0.519  -0.094   0.247   0.161  -0.040   0.109   0.070
  0.519   0.137  -0.089   0.232   0.149  -0.022   0.060   0.039
 -0.094  -0.089   2.210  -0.041  -0.042   0.264  -0.040  -0.031
  0.247   0.232  -0.041   2.374   0.108  -0.039   0.377   0.078
  0.161   0.149  -0.042   0.108   2.254  -0.031   0.078   0.302
 -0.040  -0.022   0.264  -0.039  -0.031   0.036  -0.012  -0.009
  0.109   0.060  -0.040   0.377   0.078  -0.012   0.070   0.023
  0.070   0.039  -0.031   0.078   0.302  -0.009   0.023   0.047


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


    CHARGE:  cpu time    0.05: real time    0.05
    FORLOC:  cpu time    0.01: real time    0.01
    FORNL :  cpu time    0.44: real time    0.44
    STRESS:  cpu time    1.33: real time    1.33
    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  3158.96112  3158.96112  3158.96112
  Ewald  -16826.23779-16869.79845-15845.35441    29.10759     5.17060   -82.08158
  Hartree  5628.46717  5599.98624  6062.31985    14.15765     0.55080   -22.46087
  E(xc)   -4053.16091 -4053.31192 -4048.52352     0.08571    -0.02017    -0.28028
  Local   -2065.30240 -1997.03442 -3397.83521   -41.76256    -7.36413    87.29071
  n-local -2180.42383 -2180.91144 -2195.56120    -0.11182     0.53128    -0.37995
  augment  1164.07633  1164.30208  1164.04071    -0.00993     0.09278     1.09171
  Kinetic 15127.15081 15133.88164 15056.12551    -0.92959     0.95500    18.13607
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total     -46.46950   -43.92516   -45.82715     0.53705    -0.08384     1.31581
  in kB     -45.44127   -42.95323   -44.81313     0.52516    -0.08198     1.28670
  external pressure =      -44.40 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
 -----------------------------------------------------------------------------------------------
   0.870E+02 0.284E+00 0.102E+03   -.104E+03 0.998E+01 -.128E+03   0.170E+02 -.103E+02 0.267E+02   0.109E-04 -.108E-03 0.224E-03
   0.831E+02 -.226E+01 0.915E+02   -.982E+02 0.136E+02 -.119E+03   0.152E+02 -.114E+02 0.277E+02   0.187E-04 -.204E-03 -.103E-02
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   -.369E+02 -.115E+02 -.261E+01   0.369E+02 0.101E+02 0.246E+01   -.716E-01 0.139E+01 0.156E+00   -.312E-03 -.157E-04 0.359E-03
   -.399E+02 -.120E+02 -.606E+01   0.398E+02 0.106E+02 0.591E+01   0.178E+00 0.135E+01 0.146E+00   -.576E-04 -.271E-03 -.372E-03
   -.408E+02 -.127E+02 0.982E+01   0.408E+02 0.115E+02 -.971E+01   0.658E-02 0.120E+01 -.892E-01   -.259E-03 -.587E-03 -.487E-03
   0.407E+02 0.127E+02 -.981E+01   -.408E+02 -.115E+02 0.970E+01   -.430E-02 -.120E+01 0.887E-01   0.341E-03 0.670E-03 0.457E-03
   0.400E+02 0.120E+02 0.607E+01   -.398E+02 -.107E+02 -.592E+01   -.177E+00 -.135E+01 -.146E+00   0.138E-03 0.305E-03 0.476E-03
   0.368E+02 0.115E+02 0.261E+01   -.369E+02 -.101E+02 -.246E+01   0.734E-01 -.139E+01 -.155E+00   0.401E-03 0.626E-04 -.452E-03
   0.292E+02 -.312E+02 -.386E+01   -.281E+02 0.318E+02 0.369E+01   -.110E+01 -.622E+00 0.157E+00   0.164E-03 -.162E-03 0.116E-02
   0.303E+02 -.287E+02 -.801E+01   -.290E+02 0.292E+02 0.779E+01   -.127E+01 -.498E+00 0.227E+00   0.151E-03 0.215E-04 -.415E-03
   0.312E+02 -.289E+02 0.875E+01   -.302E+02 0.294E+02 -.876E+01   -.997E+00 -.500E+00 0.107E-01   0.347E-03 0.560E-03 0.733E-03
   -.312E+02 0.289E+02 -.875E+01   0.302E+02 -.294E+02 0.876E+01   0.995E+00 0.501E+00 -.114E-01   -.455E-03 -.530E-03 -.745E-03
   -.303E+02 0.287E+02 0.803E+01   0.290E+02 -.292E+02 -.780E+01   0.128E+01 0.497E+00 -.227E+00   -.205E-03 0.230E-04 0.510E-03
   -.292E+02 0.312E+02 0.385E+01   0.281E+02 -.319E+02 -.368E+01   0.110E+01 0.622E+00 -.157E+00   -.255E-03 0.195E-03 -.125E-02
   -.111E+01 -.109E+00 0.721E+02   0.128E+01 0.164E+00 -.800E+02   -.168E+00 -.494E-01 0.784E+01   0.936E-05 -.168E-05 0.581E-04
   -.220E+00 0.145E+00 -.706E+02   0.240E+00 -.160E+00 0.785E+02   -.215E-01 0.159E-01 -.789E+01   -.407E-04 0.178E-05 0.177E-03
   0.202E+02 0.234E+01 -.661E+02   -.231E+02 -.273E+01 0.733E+02   0.291E+01 0.427E+00 -.720E+01   -.473E-05 0.735E-05 -.130E-03
   -.201E+02 -.233E+01 0.662E+02   0.231E+02 0.272E+01 -.734E+02   -.290E+01 -.425E+00 0.721E+01   0.968E-05 -.596E-05 0.860E-04
   0.217E+00 -.142E+00 0.706E+02   -.237E+00 0.158E+00 -.785E+02   0.210E-01 -.158E-01 0.789E+01   0.411E-04 -.180E-05 -.170E-03
   0.112E+01 0.107E+00 -.721E+02   -.129E+01 -.162E+00 0.800E+02   0.170E+00 0.493E-01 -.784E+01   -.656E-05 0.128E-05 -.556E-04
 -----------------------------------------------------------------------------------------------
   0.198E-01 0.376E-02 0.120E-01   -.210E-12 -.398E-12 0.213E-12   -.194E-01 -.365E-02 -.117E-01   -.368E-04 0.207E-04 -.377E-04
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      2.84760      0.71431      0.48063        -0.005298     -0.004659      0.025315
      2.95734      0.75206      7.35142         0.003338     -0.002957      0.005992
      2.85282      0.69147     14.30916        -0.019872     -0.002478     -0.015330
      1.92447      7.58089      6.42558         0.019761      0.001633      0.014004
      1.82054      7.52050     13.38309        -0.003400      0.003432     -0.005820
      1.93005      7.55822     20.25380         0.005507      0.004982     -0.025350
      7.53544      2.12724      0.46766        -0.017311      0.003605     -0.013040
      7.44371      2.16337      7.36874        -0.000188      0.001354      0.001986
      7.58505      2.10596     14.31883        -0.020564      0.006895      0.007414
     -2.80741      6.16653      6.41579         0.021040     -0.006640     -0.007834
     -2.66606      6.10909     13.36579         0.000308     -0.001563     -0.001883
     -2.75827      6.14523     20.26688         0.017165     -0.003863      0.012841
      3.93867      5.39810      0.45773         0.005754      0.000566      0.005282
      3.93389      5.34600      7.36272         0.005596     -0.002401      0.002962
      3.93779      5.46145     14.30225         0.008239     -0.010097      0.005748
      0.83989      2.81081      6.43225        -0.008478      0.010304     -0.006143
      0.84380      2.92642     13.37187        -0.005725      0.002138     -0.002711
      0.83861      2.87435     20.27679        -0.005598     -0.000751     -0.005324
      1.87793      7.55988      3.91954        -0.004717     -0.003470      0.004680
      1.99892      7.63234     10.89082        -0.001563     -0.004761     -0.007561
      1.88569      7.55846     17.74775         0.003741     -0.000423     -0.011223
      2.89129      0.71373      2.98666        -0.003343      0.000551      0.011079
      2.77863      0.63998      9.84368         0.001887      0.005102      0.007094
      2.89975      0.71261     16.81510         0.004506      0.002751     -0.003721
     -2.67395      6.09708      3.91882         0.002376      0.011994     -0.000215
     -2.77355      6.15833     10.86637        -0.000187      0.001612      0.011925
     -2.76438      6.15523     17.76416         0.018911      0.003578     -0.011572
      7.54159      2.11731      2.97042        -0.019030     -0.003307      0.011418
      7.55147      2.11409      9.86816         0.000222     -0.001764     -0.012211
      7.45134      2.17539     16.81573        -0.001746     -0.012257      0.001239
      0.80997      2.88249      3.93317         0.011624      0.009514      0.012784
      0.81987      2.75693     10.87477         0.001856     -0.000842      0.005176
      0.82162      2.78841     17.77139        -0.000320     -0.000373      0.014931
      3.95583      5.48397      2.96315         0.000376      0.000046     -0.014786
      3.95784      5.51564      9.85983        -0.001442      0.000874     -0.005482
      3.96747      5.38979     16.80129        -0.011835     -0.009420     -0.012147
     -0.85834      4.04069      1.72688         0.000602     -0.001184      0.004273
     -0.83888      4.01909      8.61981         0.007695      0.007710      0.006051
     -0.85596      4.04652     15.56720         0.019650      0.008554     -0.003736
      5.63359      4.22596      5.16751        -0.020467     -0.008966      0.003414
      5.61664      4.25336     12.11467        -0.007453     -0.007805     -0.006235
      5.63572      4.23169     19.00760        -0.001183      0.000950     -0.004052
      1.70771      5.50266      1.73393        -0.026329      0.018285     -0.019790
      1.71039      5.53435      8.64343        -0.001475      0.006045     -0.008850
      1.71300      5.51486     15.56828        -0.016483      0.000885     -0.005827
      3.06452      2.75747      5.16604         0.017103     -0.000898      0.006199
      3.06732      2.73798     12.09119         0.001040     -0.005804      0.008491
      3.06969      2.76990     19.00071         0.026167     -0.018420      0.019708
     -0.88904      6.98726      1.71750         0.018084      0.010212      0.006187
     -0.87370      6.98365      8.60723         0.004177     -0.001816     -0.001217
     -0.85697      6.99371     15.55061         0.000169      0.018080      0.015089
      5.63446      1.27864      5.18398        -0.000132     -0.016411     -0.015118
      5.65135      1.28880     12.12727        -0.004056      0.001265      0.001174
      5.66650      1.28519     19.01695        -0.017835     -0.010368     -0.005867
      5.02958      1.01133      1.70217        -0.003647      0.009093     -0.015635
      5.02468      1.01625      8.73495        -0.003764      0.001942     -0.006618
      5.02881      1.03459     15.53020        -0.012158      0.006206     -0.015504
     -0.25134      7.23788      5.20418         0.012583     -0.007576      0.015436
     -0.24694      7.25612     11.99980         0.003290     -0.001579      0.006490
     -0.25224      7.26115     19.03276         0.003383     -0.008774      0.015419
      6.14233      3.79859      1.72810         0.019851      0.018079      0.009584
      6.15176      3.85314      8.69126        -0.001026     -0.000385      0.005185
      6.14284      3.83084     15.47694         0.011986      0.006682      0.021114
     -1.36528      4.44163      5.25763        -0.011673     -0.005915     -0.021564
     -1.37396      4.41930     12.04341         0.000816      0.000345     -0.005201
     -1.36495      4.47405     19.00639        -0.020627     -0.018353     -0.009350
      3.17501      3.40494      1.77288         0.011635      0.012588     -0.013112
      3.14369      3.40516      8.73129         0.004256     -0.001366      0.002318
      3.15501      3.39726     15.52757         0.017220     -0.008476     -0.008443
      1.62254      4.87504      5.20684        -0.017735      0.008834      0.008570
      1.63407      4.86729     12.00344        -0.003981      0.001321     -0.002587
      1.60226      4.86749     18.96165        -0.011178     -0.012560      0.013251
      0.04463      0.00570      1.62561         0.031120     -0.028114     -0.006532
      9.54637      0.00339      8.26694         0.001406     -0.000371     -0.002041
     -4.77810      8.26966     15.79257        -0.000636     -0.005903      0.011428
      0.00338      0.00272      4.94220         0.000383      0.006145     -0.011935
     -4.76872      8.26910     12.46750        -0.001256      0.000219      0.002338
     -0.04369     -0.00567     19.10883        -0.031398      0.028030      0.007976
      1.20504      2.13655      1.77374         0.007190      0.005556      0.008774
      1.18194      2.04486      8.64665         0.009595     -0.005771      0.002244
      1.19082      2.07281     15.54120         0.009168     -0.008175      0.002292
      3.58662      6.19957      5.19341        -0.008847      0.008054     -0.002489
      3.59572      6.22761     12.08793        -0.009649      0.005627     -0.002131
      3.57236      6.13555     18.96068        -0.007450     -0.005483     -0.008932
      7.18195     -0.00553      1.73601         0.011266     -0.003618     -0.013000
      7.18660      0.00703      8.64923        -0.000512     -0.006057      0.007268
      7.15808      0.00017     15.54229        -0.014652     -0.012608      0.016910
      2.39552     -0.00009      5.19227         0.014500      0.012783     -0.016808
     -2.40888      8.26539     12.08533         0.000391      0.006072     -0.007029
      2.37131      0.00555     18.99867        -0.011190      0.003460      0.012767
     -3.55865      6.14707      1.75896        -0.008165      0.033359     -0.000924
      5.95122      6.23245      8.64594         0.003222      0.000791     -0.003215
     -3.57422      6.19562     15.53876        -0.002547      0.012353     -0.019140
      8.35171      2.07686      5.19579         0.002282     -0.012514      0.019055
     -1.17348      2.04005     12.08862        -0.003262     -0.000896      0.003488
     -1.21621      2.12565     18.97560         0.008180     -0.033723      0.000722
      0.02603      5.51954      6.92674        -0.000374     -0.003697      0.008644
      0.01763      5.51390     13.81184        -0.004665      0.008827      0.002200
      0.01646      5.51510      0.00886        -0.016076      0.009693      0.015788
      4.75993      2.75846      6.92276         0.004995     -0.008868     -0.002423
      4.75167      2.75294     13.80777         0.000416      0.003889     -0.008367
      4.76091      2.75728     20.72574         0.015848     -0.009747     -0.016053
      4.78195      2.72386      3.47237        -0.008427     -0.020947      0.010133
      4.80206      2.76558     10.40376        -0.010218     -0.004981      0.001433
      4.80053      2.75395     17.27467        -0.019444     -0.017622     -0.004336
     -0.02313      5.51835      3.45984         0.019350      0.017721      0.004042
     -0.02431      5.50686     10.33080         0.010202      0.005067     -0.001270
     -0.00436      5.54881     17.26217         0.008489      0.020879     -0.009656
      3.66457      0.24904      1.72152        -0.008508     -0.006636     -0.003802
      3.66982      0.24475      8.63538        -0.003753      0.000308      0.004925
      3.67597      0.25185     15.55224        -0.002212      0.001743     -0.006566
      1.10153      8.02052      5.18233         0.002190     -0.000271      0.007008
      1.10789      8.02770     12.09920         0.003933     -0.000721     -0.004898
      1.11279      8.02340     19.01305         0.008549      0.005870      0.003733
      7.50998      3.04035      1.72092        -0.008297     -0.001007      0.005645
      7.49603      3.05899      8.63538        -0.000682      0.002797     -0.005035
      7.50146      3.06109     15.53959         0.010345      0.010033      0.022119
     -2.72388      5.21143      5.19501        -0.010518     -0.010898     -0.021795
     -2.71825      5.21344     12.09917         0.000330     -0.002611      0.005369
     -2.73270      5.23212     19.01361         0.009689      0.002138     -0.005311
      3.16206      4.96798      1.73165        -0.016111      0.008885     -0.011191
      3.15346      4.96532      8.64970         0.001512     -0.002850     -0.000607
      3.15757      4.95895     15.54729        -0.017407     -0.008063     -0.004598
      1.61994      3.31335      5.18712         0.017944      0.008098      0.004507
      1.62429      3.30713     12.08494        -0.002085      0.002701      0.000837
      1.61529      3.30444     19.00290         0.015352     -0.008760      0.011259
      0.02422      0.00912      3.96221        -0.002399      0.005439      0.007604
     -4.76564      8.26691     13.44566        -0.001903      0.000654     -0.001088
      9.14764     -0.06055     20.01559        -0.019385      0.033307      0.005356
      0.40414      0.06029      0.71834         0.019836     -0.032813     -0.006790
      9.54334      0.00557      7.28879         0.001772     -0.000626      0.000694
     -4.79912      8.26327     16.77256         0.002474     -0.005479     -0.007360
 -----------------------------------------------------------------------------------
    total drift:                                0.000367      0.000130      0.000255


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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -934.61103414 eV

  energy  without entropy=     -934.61103414  energy(sigma->0) =     -934.61103414
 
 d Force = 0.9502010E-03[ 0.775E-03, 0.112E-02]  d Energy = 0.9590643E-03-0.886E-05
 d Force = 0.7396251E-01[ 0.727E-01, 0.752E-01]  d Ewald  = 0.7396212E-01 0.391E-06


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


    POTLOK:  cpu time    0.04: real time    0.05


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


 stress matrix after NEB project (eV)
    -46.46950      0.53705      1.31581
      0.53705    -43.92516     -0.08384
      1.31581     -0.08384    -45.82715
  FORCES: max atom, RMS     0.042838    0.018346
  FORCE total and by dimension    0.210782    0.033723
  Stress total and by dimension   78.695710   46.469499
 Conjugate gradient step on ions:
 trial-energy change:   -0.000959  1 .order   -0.000950   -0.001125   -0.000775
  (g-gl).g = 0.115E-02      g.g   = 0.147E-02  gl.gl    = 0.402E-02
 g(Force)  = 0.147E-02   g(Stress)= 0.000E+00 ortho     = 0.279E-03
 gamma     =   0.28599
 trial     =   0.72370
 opt step  =   1.87552  (harmonic =   2.32982) maximal distance =0.00298106
 next E    =  -934.611687   (d E  =  -0.00161)


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


    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   :      61326.60 KBytes
  max/ min on nodes  :       5750.52       4785.48

    ORTHCH:  cpu time    0.24: real time    0.25
     LOOP+:  cpu time   10.97: real time   11.03


----------------------------------------- Iteration   32(   1)  ---------------------------------------


    POTLOK:  cpu time    0.03: real time    0.03
    SETDIJ:  cpu time    0.01: real time    0.01
     EDDAV:  cpu time    1.74: real time    1.74
       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    1.82: real time    1.83

 eigenvalue-minimisations  :  4176
 total energy-change (2. order) : 0.4077593E-03  (-0.5552085E-01)
 number of electron     863.9999941 magnetization 
 augmentation part      122.8595791 magnetization 

 Broyden mixing:
  rms(total) = 0.21040E-01    rms(broyden)= 0.20980E-01
  rms(prec ) = 0.21343E-01
  weight for this iteration     100.00

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      3158.96111844
  Ewald energy   TEWEN  =    -49541.03500631
  -Hartree energ DENC   =    -17290.74049530
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      3631.59465828
  PAW double counting   =    101759.27439952  -101755.51633035
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -8039.83525434
  atomic energy  EATOM  =     67142.68628395
  ---------------------------------------------------
  free energy    TOTEN  =      -934.61062612 eV

  energy without entropy =     -934.61062612  energy(sigma->0) =     -934.61062612


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




----------------------------------------- Iteration   32(   2)  ---------------------------------------


    POTLOK:  cpu time    0.03: real time    0.03
    SETDIJ:  cpu time    0.01: real time    0.01
    EDDIAG:  cpu time    0.34: real time    0.34
  RMM-DIIS:  cpu time    0.72: real time    0.73
    ORTHCH:  cpu time    0.12: real time    0.12
       DOS:  cpu time    0.00: real time    0.00
    CHARGE:  cpu time    0.04: real time    0.04
    MIXING:  cpu time    0.00: real time    0.00
    --------------------------------------------
      LOOP:  cpu time    1.27: real time    1.28

 eigenvalue-minimisations  :  4176
 total energy-change (2. order) :-0.1362216E-02  (-0.1610207E-02)
 number of electron     863.9999941 magnetization 
 augmentation part      122.8597860 magnetization 

 Broyden mixing:
  rms(total) = 0.71791E-02    rms(broyden)= 0.71554E-02
  rms(prec ) = 0.75352E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.0331
  1.0331

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      3158.96111844
  Ewald energy   TEWEN  =    -49541.03500631
  -Hartree energ DENC   =    -17290.69977178
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      3631.59122497
  PAW double counting   =    101751.51818813  -101747.76136998
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -8039.87265575
  atomic energy  EATOM  =     67142.68628395
  ---------------------------------------------------
  free energy    TOTEN  =      -934.61198834 eV

  energy without entropy =     -934.61198834  energy(sigma->0) =     -934.61198834


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




----------------------------------------- Iteration   32(   3)  ---------------------------------------


    POTLOK:  cpu time    0.03: real time    0.03
    SETDIJ:  cpu time    0.01: real time    0.01
    EDDIAG:  cpu time    0.43: real time    0.43
  RMM-DIIS:  cpu time    0.90: real time    0.91
    ORTHCH:  cpu time    0.12: real time    0.12
       DOS:  cpu time    0.00: real time    0.00
    CHARGE:  cpu time    0.04: real time    0.04
    MIXING:  cpu time    0.00: real time    0.00
    --------------------------------------------
      LOOP:  cpu time    1.53: real time    1.54

 eigenvalue-minimisations  :  5105
 total energy-change (2. order) : 0.1287133E-03  (-0.5450770E-04)
 number of electron     863.9999941 magnetization 
 augmentation part      122.8595573 magnetization 

 Broyden mixing:
  rms(total) = 0.42743E-02    rms(broyden)= 0.42706E-02
  rms(prec ) = 0.45053E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.6338
  1.0379  2.2297

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      3158.96111844
  Ewald energy   TEWEN  =    -49541.03500631
  -Hartree energ DENC   =    -17290.71123576
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      3631.59204468
  PAW double counting   =    101750.10585021  -101746.34830978
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -8039.86260505
  atomic energy  EATOM  =     67142.68628395
  ---------------------------------------------------
  free energy    TOTEN  =      -934.61185962 eV

  energy without entropy =     -934.61185962  energy(sigma->0) =     -934.61185962


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




----------------------------------------- Iteration   32(   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    0.83: 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  :  4473
 total energy-change (2. order) : 0.2633751E-04  (-0.2980376E-04)
 number of electron     863.9999941 magnetization 
 augmentation part      122.8592435 magnetization 

 Broyden mixing:
  rms(total) = 0.14545E-02    rms(broyden)= 0.14525E-02
  rms(prec ) = 0.15431E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.3486
  2.2196  0.9131  0.9131

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      3158.96111844
  Ewald energy   TEWEN  =    -49541.03500631
  -Hartree energ DENC   =    -17290.72043405
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      3631.59272239
  PAW double counting   =    101748.32572791  -101744.56597950
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -8039.85626611
  atomic energy  EATOM  =     67142.68628395
  ---------------------------------------------------
  free energy    TOTEN  =      -934.61183329 eV

  energy without entropy =     -934.61183329  energy(sigma->0) =     -934.61183329


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




----------------------------------------- Iteration   32(   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    1.09: real time    1.10
    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    1.64: real time    1.65

 eigenvalue-minimisations  :  6113
 total energy-change (2. order) : 0.5697133E-05  (-0.2432679E-05)
 number of electron     863.9999941 magnetization 
 augmentation part      122.8592408 magnetization 

 Broyden mixing:
  rms(total) = 0.79876E-03    rms(broyden)= 0.79858E-03
  rms(prec ) = 0.84442E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.4337
  2.3250  0.8553  1.2772  1.2772

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      3158.96111844
  Ewald energy   TEWEN  =    -49541.03500631
  -Hartree energ DENC   =    -17290.71657853
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      3631.59240931
  PAW double counting   =    101748.07996027  -101744.31982797
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -8039.86018674
  atomic energy  EATOM  =     67142.68628395
  ---------------------------------------------------
  free energy    TOTEN  =      -934.61182759 eV

  energy without entropy =     -934.61182759  energy(sigma->0) =     -934.61182759


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




----------------------------------------- Iteration   32(   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    0.96: real time    0.96
    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    1.50: real time    1.51

 eigenvalue-minimisations  :  5360
 total energy-change (2. order) :-0.3647147E-06  (-0.1816941E-05)
 number of electron     863.9999941 magnetization 
 augmentation part      122.8593223 magnetization 

 Broyden mixing:
  rms(total) = 0.38404E-03    rms(broyden)= 0.38357E-03
  rms(prec ) = 0.41367E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.3918
  2.4159  1.1124  1.1124  1.1592  1.1592

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      3158.96111844
  Ewald energy   TEWEN  =    -49541.03500631
  -Hartree energ DENC   =    -17290.71344506
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      3631.59213844
  PAW double counting   =    101747.68335517  -101743.92250780
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -8039.86376478
  atomic energy  EATOM  =     67142.68628395
  ---------------------------------------------------
  free energy    TOTEN  =      -934.61182795 eV

  energy without entropy =     -934.61182795  energy(sigma->0) =     -934.61182795


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




----------------------------------------- Iteration   32(   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    0.67: real time    0.67
    ORTHCH:  cpu time    0.12: real time    0.12
       DOS:  cpu time    0.00: real time    0.00
    --------------------------------------------
      LOOP:  cpu time    1.17: real time    1.18

 eigenvalue-minimisations  :  3429
 total energy-change (2. order) : 0.1330336E-06  (-0.4393322E-06)
 number of electron     863.9999941 magnetization 
 augmentation part      122.8593223 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      3158.96111844
  Ewald energy   TEWEN  =    -49541.03500631
  -Hartree energ DENC   =    -17290.71637325
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      3631.59236303
  PAW double counting   =    101747.71426189  -101743.95324170
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -8039.86123386
  atomic energy  EATOM  =     67142.68628395
  ---------------------------------------------------
  free energy    TOTEN  =      -934.61182782 eV

  energy without entropy =     -934.61182782  energy(sigma->0) =     -934.61182782


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




 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 -71.5176       2 -71.4698       3 -71.4944       4 -71.4945       5 -71.4706
       6 -71.5182       7 -71.4944       8 -71.4674       9 -71.4834      10 -71.4834
      11 -71.4683      12 -71.4948      13 -71.4945      14 -71.4569      15 -71.4951
      16 -71.4950      17 -71.4577      18 -71.4952      19 -71.4657      20 -71.4741
      21 -71.4864      22 -71.4853      23 -71.4740      24 -71.4656      25 -71.4947
      26 -71.4906      27 -71.5322      28 -71.5310      29 -71.4905      30 -71.4942
      31 -71.5164      32 -71.4906      33 -71.5315      34 -71.5303      35 -71.4905
      36 -71.5159      37 -71.7532      38 -71.7275      39 -71.6960      40 -71.6938
      41 -71.7267      42 -71.7516      43 -71.7425      44 -71.7276      45 -71.7065
      46 -71.7044      47 -71.7268      48 -71.7412      49 -71.7142      50 -71.7218
      51 -71.7110      52 -71.7089      53 -71.7211      54 -71.7126      55 -71.7004
      56 -71.6913      57 -71.6955      58 -71.6956      59 -71.6920      60 -71.7016
      61 -71.7494      62 -71.6955      63 -71.6953      64 -71.6956      65 -71.6964
      66 -71.7507      67 -71.7439      68 -71.6870      69 -71.6986      70 -71.6989
      71 -71.6877      72 -71.7453      73 -71.3326      74 -71.0868      75 -71.1473
      76 -71.1470      77 -71.0872      78 -71.3332      79 -44.6661      80 -44.5834
      81 -44.6269      82 -44.6265      83 -44.5834      84 -44.6666      85 -44.6895
      86 -44.6002      87 -44.6070      88 -44.6065      89 -44.6004      90 -44.6903
      91 -44.6222      92 -44.5853      93 -44.6257      94 -44.6252      95 -44.5854
      96 -44.6223      97 -44.7903      98 -44.9527      99 -44.8862     100 -44.9514
     101 -44.7896     102 -44.8848     103 -44.8366     104 -44.8601     105 -44.9026
     106 -44.9037     107 -44.8612     108 -44.8384     109 -86.5602     110 -86.5366
     111 -86.5392     112 -86.5387     113 -86.5367     114 -86.5606     115 -86.5741
     116 -86.5405     117 -86.5364     118 -86.5359     119 -86.5407     120 -86.5744
     121 -86.5727     122 -86.5384     123 -86.5469     124 -86.5465     125 -86.5386
     126 -86.5731     127 -35.7925     128 -35.7618     129 -36.2714     130 -36.2680
     131 -35.7612     132 -35.7911
 
 
 
 E-fermi :   2.0556     XC(G=0): -10.0062     alpha+bet :-11.5698


 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -36.0594      2.00000
      2     -36.0581      2.00000
      3     -36.0193      2.00000
      4     -36.0182      2.00000
      5     -36.0000      2.00000
      6     -35.9987      2.00000
      7     -35.9825      2.00000
      8     -35.9815      2.00000
      9     -35.9563      2.00000
     10     -35.9545      2.00000
     11     -35.9127      2.00000
     12     -35.9120      2.00000
     13     -35.8107      2.00000
     14     -35.8099      2.00000
     15     -35.7947      2.00000
     16     -35.7942      2.00000
     17     -35.7514      2.00000
     18     -35.7512      2.00000
     19     -35.7500      2.00000
     20     -35.7496      2.00000
     21     -35.7483      2.00000
     22     -35.7479      2.00000
     23     -35.7314      2.00000
     24     -35.7310      2.00000
     25     -35.7235      2.00000
     26     -35.7230      2.00000
     27     -35.7095      2.00000
     28     -35.7088      2.00000
     29     -35.7072      2.00000
     30     -35.7060      2.00000
     31     -18.3227      2.00000
     32     -18.3007      2.00000
     33     -18.2942      2.00000
     34     -18.2872      2.00000
     35     -18.2701      2.00000
     36     -18.2602      2.00000
     37     -18.2555      2.00000
     38     -18.2475      2.00000
     39     -18.2463      2.00000
     40     -18.2224      2.00000
     41     -18.2167      2.00000
     42     -18.1704      2.00000
     43     -18.1693      2.00000
     44     -18.1602      2.00000
     45     -18.1484      2.00000
     46     -18.1464      2.00000
     47     -18.0745      2.00000
     48     -18.0603      2.00000
     49     -17.5643      2.00000
     50     -17.4508      2.00000
     51     -17.4446      2.00000
     52     -17.3012      2.00000
     53     -17.2944      2.00000
     54     -17.2723      2.00000
     55     -17.2464      2.00000
     56     -17.2443      2.00000
     57     -17.2349      2.00000
     58     -17.2333      2.00000
     59     -17.2299      2.00000
     60     -17.2263      2.00000
     61     -17.2119      2.00000
     62     -17.1859      2.00000
     63     -17.1845      2.00000
     64     -17.1805      2.00000
     65     -17.1783      2.00000
     66     -17.1719      2.00000
     67     -17.1620      2.00000
     68     -17.1469      2.00000
     69     -17.1296      2.00000
     70     -17.1116      2.00000
     71     -17.1078      2.00000
     72     -17.1046      2.00000
     73     -17.0879      2.00000
     74     -17.0874      2.00000
     75     -17.0790      2.00000
     76     -17.0784      2.00000
     77     -17.0745      2.00000
     78     -17.0731      2.00000
     79     -17.0689      2.00000
     80     -17.0561      2.00000
     81     -17.0528      2.00000
     82     -17.0445      2.00000
     83     -17.0432      2.00000
     84     -17.0382      2.00000
     85     -17.0371      2.00000
     86     -17.0301      2.00000
     87     -17.0285      2.00000
     88     -17.0052      2.00000
     89     -16.9918      2.00000
     90     -16.9636      2.00000
     91     -16.9611      2.00000
     92     -16.9490      2.00000
     93     -16.9345      2.00000
     94     -16.9306      2.00000
     95     -16.9243      2.00000
     96     -16.9239      2.00000
     97     -16.9103      2.00000
     98     -16.8971      2.00000
     99     -16.8921      2.00000
    100     -16.8871      2.00000
    101     -16.8854      2.00000
    102     -16.8816      2.00000
    103     -16.8807      2.00000
    104     -16.8739      2.00000
    105     -16.8736      2.00000
    106     -16.8655      2.00000
    107     -16.8623      2.00000
    108     -16.8613      2.00000
    109     -16.8563      2.00000
    110     -16.8526      2.00000
    111     -16.8491      2.00000
    112     -16.8445      2.00000
    113     -16.8434      2.00000
    114     -16.8371      2.00000
    115     -16.8354      2.00000
    116     -16.8042      2.00000
    117     -16.8008      2.00000
    118     -16.7896      2.00000
    119     -16.7818      2.00000
    120     -16.7743      2.00000
    121     -16.7689      2.00000
    122     -16.7358      2.00000
    123     -16.7300      2.00000
    124     -16.7003      2.00000
    125     -16.6965      2.00000
    126     -16.6940      2.00000
    127     -16.6858      2.00000
    128     -16.6823      2.00000
    129     -16.6800      2.00000
    130     -16.6752      2.00000
    131     -16.6433      2.00000
    132     -16.6420      2.00000
    133     -16.6379      2.00000
    134     -16.6332      2.00000
    135     -16.6132      2.00000
    136     -16.6120      2.00000
    137     -16.5933      2.00000
    138     -16.5907      2.00000
    139     -15.5862      2.00000
    140     -15.4462      2.00000
    141     -15.4404      2.00000
    142     -15.4347      2.00000
    143     -15.4227      2.00000
    144     -15.3884      2.00000
    145     -15.3827      2.00000
    146     -15.3763      2.00000
    147     -15.3725      2.00000
    148     -15.3609      2.00000
    149     -15.3501      2.00000
    150     -15.3488      2.00000
    151     -15.3221      2.00000
    152     -15.3178      2.00000
    153     -15.3162      2.00000
    154     -15.3043      2.00000
    155     -15.2585      2.00000
    156     -15.2424      2.00000
    157     -15.2377      2.00000
    158     -15.2313      2.00000
    159     -15.2291      2.00000
    160     -15.2252      2.00000
    161     -15.2248      2.00000
    162     -15.2045      2.00000
    163     -15.2035      2.00000
    164     -15.1896      2.00000
    165     -15.1891      2.00000
    166     -15.1877      2.00000
    167     -15.1839      2.00000
    168     -15.1781      2.00000
    169     -15.1703      2.00000
    170     -15.1700      2.00000
    171     -15.1683      2.00000
    172     -15.1617      2.00000
    173     -15.1451      2.00000
    174     -15.1387      2.00000
    175     -15.1102      2.00000
    176     -15.1015      2.00000
    177     -15.0926      2.00000
    178     -15.0867      2.00000
    179     -15.0857      2.00000
    180     -15.0817      2.00000
    181     -15.0793      2.00000
    182     -15.0585      2.00000
    183     -15.0528      2.00000
    184     -15.0390      2.00000
    185     -15.0382      2.00000
    186     -15.0373      2.00000
    187     -15.0342      2.00000
    188     -15.0187      2.00000
    189     -15.0119      2.00000
    190     -14.9743      2.00000
    191     -14.9510      2.00000
    192     -14.9482      2.00000
    193     -14.9312      2.00000
    194     -14.8245      2.00000
    195     -14.7406      2.00000
    196     -14.7218      2.00000
    197     -14.6507      2.00000
    198     -14.6378      2.00000
    199      -5.3278      2.00000
    200      -5.1821      2.00000
    201      -5.1764      2.00000
    202      -5.0030      2.00000
    203      -4.9945      2.00000
    204      -4.9339      2.00000
    205      -4.9246      2.00000
    206      -4.9116      2.00000
    207      -4.9062      2.00000
    208      -4.9057      2.00000
    209      -4.8950      2.00000
    210      -4.8562      2.00000
    211      -4.8456      2.00000
    212      -4.8257      2.00000
    213      -4.8204      2.00000
    214      -4.8197      2.00000
    215      -4.8161      2.00000
    216      -4.8160      2.00000
    217      -3.3202      2.00000
    218      -3.1331      2.00000
    219      -3.0852      2.00000
    220      -3.0722      2.00000
    221      -3.0358      2.00000
    222      -3.0228      2.00000
    223      -3.0179      2.00000
    224      -3.0154      2.00000
    225      -3.0032      2.00000
    226      -2.9940      2.00000
    227      -2.9937      2.00000
    228      -2.9807      2.00000
    229      -2.9775      2.00000
    230      -2.9727      2.00000
    231      -2.9661      2.00000
    232      -2.9332      2.00000
    233      -2.9292      2.00000
    234      -2.9265      2.00000
    235      -2.8676      2.00000
    236      -2.8438      2.00000
    237      -2.8162      2.00000
    238      -2.7800      2.00000
    239      -2.7719      2.00000
    240      -2.7512      2.00000
    241      -2.7485      2.00000
    242      -2.7159      2.00000
    243      -2.6915      2.00000
    244      -2.6551      2.00000
    245      -2.6526      2.00000
    246      -2.6406      2.00000
    247      -2.6401      2.00000
    248      -2.6308      2.00000
    249      -2.6097      2.00000
    250      -2.6013      2.00000
    251      -2.5736      2.00000
    252      -2.5573      2.00000
    253      -2.5510      2.00000
    254      -2.5502      2.00000
    255      -2.5419      2.00000
    256      -2.5412      2.00000
    257      -2.4802      2.00000
    258      -2.4795      2.00000
    259      -2.4717      2.00000
    260      -2.4649      2.00000
    261      -2.4612      2.00000
    262      -2.4546      2.00000
    263      -2.4409      2.00000
    264      -2.4338      2.00000
    265      -2.4223      2.00000
    266      -2.4213      2.00000
    267      -2.4123      2.00000
    268      -2.4113      2.00000
    269      -2.4041      2.00000
    270      -2.3562      2.00000
    271      -2.3399      2.00000
    272      -2.3210      2.00000
    273      -2.3144      2.00000
    274      -2.1543      2.00000
    275      -1.8656      2.00000
    276      -1.7429      2.00000
    277      -1.1064      2.00000
    278      -1.0892      2.00000
    279      -1.0858      2.00000
    280      -1.0634      2.00000
    281      -1.0441      2.00000
    282      -1.0075      2.00000
    283      -0.8864      2.00000
    284      -0.8731      2.00000
    285      -0.8675      2.00000
    286      -0.8597      2.00000
    287      -0.7930      2.00000
    288      -0.7845      2.00000
    289      -0.7417      2.00000
    290      -0.7394      2.00000
    291      -0.7175      2.00000
    292      -0.6928      2.00000
    293      -0.6839      2.00000
    294      -0.6806      2.00000
    295      -0.6749      2.00000
    296      -0.6681      2.00000
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    451       8.7559      0.00000
    452       8.7644      0.00000
    453       8.8063      0.00000
    454       8.8472      0.00000
    455       8.8571      0.00000
    456       8.8750      0.00000
    457       8.8893      0.00000
    458       8.9010      0.00000
    459       8.9254      0.00000
    460       8.9336      0.00000
    461       8.9659      0.00000
    462       8.9783      0.00000
    463       8.9934      0.00000
    464       9.0022      0.00000
    465       9.0347      0.00000
    466       9.0613      0.00000
    467       9.0787      0.00000
    468       9.0909      0.00000
    469       9.1269      0.00000
    470       9.1517      0.00000
    471       9.1539      0.00000
    472       9.1662      0.00000
    473       9.1665      0.00000
    474       9.1832      0.00000
    475       9.2063      0.00000
    476       9.2316      0.00000
    477       9.2320      0.00000
    478       9.2504      0.00000
    479       9.2531      0.00000
    480       9.2762      0.00000
    481       9.3029      0.00000
    482       9.3214      0.00000
    483       9.3302      0.00000
    484       9.3383      0.00000
    485       9.3531      0.00000
    486       9.3565      0.00000
    487       9.3596      0.00000
    488       9.3797      0.00000
    489       9.3841      0.00000
    490       9.3998      0.00000
    491       9.4090      0.00000
    492       9.4170      0.00000
    493       9.4348      0.00000
    494       9.4369      0.00000
    495       9.4394      0.00000
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    500       9.4923      0.00000
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    509       9.6380      0.00000
    510       9.6553      0.00000
    511       9.6781      0.00000
    512       9.6794      0.00000
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    519       9.8043      0.00000
    520       9.8355      0.00000
    521       9.8448      0.00000
    522       9.8660      0.00000

 k-point     4 :       0.5000    0.5000    0.0000
  band No.  band energies     occupation 
      1     -36.0594      2.00000
      2     -36.0581      2.00000
      3     -36.0193      2.00000
      4     -36.0182      2.00000
      5     -36.0000      2.00000
      6     -35.9987      2.00000
      7     -35.9825      2.00000
      8     -35.9815      2.00000
      9     -35.9563      2.00000
     10     -35.9545      2.00000
     11     -35.9127      2.00000
     12     -35.9120      2.00000
     13     -35.8107      2.00000
     14     -35.8099      2.00000
     15     -35.7947      2.00000
     16     -35.7942      2.00000
     17     -35.7514      2.00000
     18     -35.7512      2.00000
     19     -35.7500      2.00000
     20     -35.7496      2.00000
     21     -35.7483      2.00000
     22     -35.7478      2.00000
     23     -35.7314      2.00000
     24     -35.7310      2.00000
     25     -35.7235      2.00000
     26     -35.7230      2.00000
     27     -35.7096      2.00000
     28     -35.7088      2.00000
     29     -35.7072      2.00000
     30     -35.7060      2.00000
     31     -18.3214      2.00000
     32     -18.3183      2.00000
     33     -18.2960      2.00000
     34     -18.2936      2.00000
     35     -18.2827      2.00000
     36     -18.2797      2.00000
     37     -18.2344      2.00000
     38     -18.2312      2.00000
     39     -18.2297      2.00000
     40     -18.2220      2.00000
     41     -18.2171      2.00000
     42     -18.2101      2.00000
     43     -18.1732      2.00000
     44     -18.1696      2.00000
     45     -18.1264      2.00000
     46     -18.1237      2.00000
     47     -18.1209      2.00000
     48     -18.0268      2.00000
     49     -17.4139      2.00000
     50     -17.3975      2.00000
     51     -17.3686      2.00000
     52     -17.3665      2.00000
     53     -17.3507      2.00000
     54     -17.3460      2.00000
     55     -17.2501      2.00000
     56     -17.2488      2.00000
     57     -17.2427      2.00000
     58     -17.2343      2.00000
     59     -17.2209      2.00000
     60     -17.2157      2.00000
     61     -17.2107      2.00000
     62     -17.2022      2.00000
     63     -17.1914      2.00000
     64     -17.1849      2.00000
     65     -17.1777      2.00000
     66     -17.1575      2.00000
     67     -17.1499      2.00000
     68     -17.1449      2.00000
     69     -17.1385      2.00000
     70     -17.1359      2.00000
     71     -17.1320      2.00000
     72     -17.1183      2.00000
     73     -17.1149      2.00000
     74     -17.1090      2.00000
     75     -17.1082      2.00000
     76     -17.0878      2.00000
     77     -17.0743      2.00000
     78     -17.0603      2.00000
     79     -17.0580      2.00000
     80     -17.0526      2.00000
     81     -17.0483      2.00000
     82     -17.0438      2.00000
     83     -17.0337      2.00000
     84     -17.0322      2.00000
     85     -17.0182      2.00000
     86     -17.0157      2.00000
     87     -17.0089      2.00000
     88     -16.9909      2.00000
     89     -16.9899      2.00000
     90     -16.9761      2.00000
     91     -16.9519      2.00000
     92     -16.9483      2.00000
     93     -16.9332      2.00000
     94     -16.9297      2.00000
     95     -16.9228      2.00000
     96     -16.9130      2.00000
     97     -16.9076      2.00000
     98     -16.9030      2.00000
     99     -16.8997      2.00000
    100     -16.8975      2.00000
    101     -16.8913      2.00000
    102     -16.8882      2.00000
    103     -16.8802      2.00000
    104     -16.8801      2.00000
    105     -16.8785      2.00000
    106     -16.8729      2.00000
    107     -16.8697      2.00000
    108     -16.8612      2.00000
    109     -16.8527      2.00000
    110     -16.8491      2.00000
    111     -16.8478      2.00000
    112     -16.8391      2.00000
    113     -16.8378      2.00000
    114     -16.8283      2.00000
    115     -16.8182      2.00000
    116     -16.8052      2.00000
    117     -16.7976      2.00000
    118     -16.7873      2.00000
    119     -16.7781      2.00000
    120     -16.7773      2.00000
    121     -16.7734      2.00000
    122     -16.7600      2.00000
    123     -16.7271      2.00000
    124     -16.7230      2.00000
    125     -16.7061      2.00000
    126     -16.7052      2.00000
    127     -16.6851      2.00000
    128     -16.6738      2.00000
    129     -16.6723      2.00000
    130     -16.6603      2.00000
    131     -16.6432      2.00000
    132     -16.6430      2.00000
    133     -16.6295      2.00000
    134     -16.6251      2.00000
    135     -16.6170      2.00000
    136     -16.6102      2.00000
    137     -16.6010      2.00000
    138     -16.5944      2.00000
    139     -15.5200      2.00000
    140     -15.4859      2.00000
    141     -15.4395      2.00000
    142     -15.4262      2.00000
    143     -15.4161      2.00000
    144     -15.4146      2.00000
    145     -15.3883      2.00000
    146     -15.3851      2.00000
    147     -15.3718      2.00000
    148     -15.3571      2.00000
    149     -15.3467      2.00000
    150     -15.3456      2.00000
    151     -15.3424      2.00000
    152     -15.3111      2.00000
    153     -15.3104      2.00000
    154     -15.3074      2.00000
    155     -15.3053      2.00000
    156     -15.2986      2.00000
    157     -15.2648      2.00000
    158     -15.2579      2.00000
    159     -15.2523      2.00000
    160     -15.2507      2.00000
    161     -15.2163      2.00000
    162     -15.2158      2.00000
    163     -15.2125      2.00000
    164     -15.2098      2.00000
    165     -15.1948      2.00000
    166     -15.1871      2.00000
    167     -15.1793      2.00000
    168     -15.1789      2.00000
    169     -15.1677      2.00000
    170     -15.1646      2.00000
    171     -15.1280      2.00000
    172     -15.1221      2.00000
    173     -15.1142      2.00000
    174     -15.1108      2.00000
    175     -15.1052      2.00000
    176     -15.0965      2.00000
    177     -15.0866      2.00000
    178     -15.0856      2.00000
    179     -15.0726      2.00000
    180     -15.0665      2.00000
    181     -15.0630      2.00000
    182     -15.0613      2.00000
    183     -15.0534      2.00000
    184     -15.0480      2.00000
    185     -15.0454      2.00000
    186     -15.0403      2.00000
    187     -15.0384      2.00000
    188     -14.9997      2.00000
    189     -14.9977      2.00000
    190     -14.9734      2.00000
    191     -14.9729      2.00000
    192     -14.9511      2.00000
    193     -14.9034      2.00000
    194     -14.8122      2.00000
    195     -14.7241      2.00000
    196     -14.7142      2.00000
    197     -14.6506      2.00000
    198     -14.6410      2.00000
    199      -5.1925      2.00000
    200      -5.1264      2.00000
    201      -5.0845      2.00000
    202      -5.0762      2.00000
    203      -5.0061      2.00000
    204      -5.0052      2.00000
    205      -4.9982      2.00000
    206      -4.9286      2.00000
    207      -4.9266      2.00000
    208      -4.9211      2.00000
    209      -4.9069      2.00000
    210      -4.9052      2.00000
    211      -4.8595      2.00000
    212      -4.8389      2.00000
    213      -4.8281      2.00000
    214      -4.7925      2.00000
    215      -4.7819      2.00000
    216      -4.7394      2.00000
    217      -3.3299      2.00000
    218      -3.3135      2.00000
    219      -3.2448      2.00000
    220      -3.2235      2.00000
    221      -3.2039      2.00000
    222      -3.1912      2.00000
    223      -3.1893      2.00000
    224      -2.9911      2.00000
    225      -2.9833      2.00000
    226      -2.9772      2.00000
    227      -2.9688      2.00000
    228      -2.9565      2.00000
    229      -2.9556      2.00000
    230      -2.9135      2.00000
    231      -2.8956      2.00000
    232      -2.8931      2.00000
    233      -2.8735      2.00000
    234      -2.8666      2.00000
    235      -2.8524      2.00000
    236      -2.8483      2.00000
    237      -2.8450      2.00000
    238      -2.8252      2.00000
    239      -2.8202      2.00000
    240      -2.8060      2.00000
    241      -2.7891      2.00000
    242      -2.7824      2.00000
    243      -2.7554      2.00000
    244      -2.6691      2.00000
    245      -2.6553      2.00000
    246      -2.6483      2.00000
    247      -2.6329      2.00000
    248      -2.6225      2.00000
    249      -2.6130      2.00000
    250      -2.6125      2.00000
    251      -2.5864      2.00000
    252      -2.5763      2.00000
    253      -2.5594      2.00000
    254      -2.5429      2.00000
    255      -2.4946      2.00000
    256      -2.4696      2.00000
    257      -2.4591      2.00000
    258      -2.4496      2.00000
    259      -2.4477      2.00000
    260      -2.4375      2.00000
    261      -2.4192      2.00000
    262      -2.4182      2.00000
    263      -2.4128      2.00000
    264      -2.3774      2.00000
    265      -2.3732      2.00000
    266      -2.3465      2.00000
    267      -2.3420      2.00000
    268      -2.3365      2.00000
    269      -2.3362      2.00000
    270      -2.3224      2.00000
    271      -2.2833      2.00000
    272      -2.2804      2.00000
    273      -2.2054      2.00000
    274      -2.1495      2.00000
    275      -1.8677      2.00000
    276      -1.7217      2.00000
    277      -1.0647      2.00000
    278      -1.0010      2.00000
    279      -0.9975      2.00000
    280      -0.9842      2.00000
    281      -0.9835      2.00000
    282      -0.9646      2.00000
    283      -0.9558      2.00000
    284      -0.8432      2.00000
    285      -0.8356      2.00000
    286      -0.8213      2.00000
    287      -0.8005      2.00000
    288      -0.7942      2.00000
    289      -0.7750      2.00000
    290      -0.7739      2.00000
    291      -0.7476      2.00000
    292      -0.6857      2.00000
    293      -0.6793      2.00000
    294      -0.6181      2.00000
    295      -0.6180      2.00000
    296      -0.5944      2.00000
    297      -0.5791      2.00000
    298      -0.5757      2.00000
    299      -0.5619      2.00000
    300      -0.5501      2.00000
    301      -0.5480      2.00000
    302      -0.5389      2.00000
    303      -0.5288      2.00000
    304      -0.4879      2.00000
    305      -0.4872      2.00000
    306      -0.4846      2.00000
    307      -0.4706      2.00000
    308      -0.4667      2.00000
    309      -0.4565      2.00000
    310      -0.4564      2.00000
    311      -0.4304      2.00000
    312      -0.4241      2.00000
    313      -0.4140      2.00000
    314      -0.3972      2.00000
    315      -0.3959      2.00000
    316      -0.3493      2.00000
    317      -0.3396      2.00000
    318      -0.3374      2.00000
    319      -0.3206      2.00000
    320      -0.3181      2.00000
    321      -0.3084      2.00000
    322      -0.2915      2.00000
    323      -0.2829      2.00000
    324      -0.2531      2.00000
    325      -0.2519      2.00000
    326      -0.2430      2.00000
    327      -0.2084      2.00000
    328      -0.1984      2.00000
    329      -0.1975      2.00000
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    331      -0.1030      2.00000
    332      -0.0950      2.00000
    333      -0.0511      2.00000
    334      -0.0455      2.00000
    335      -0.0407      2.00000
    336      -0.0304      2.00000
    337       0.0239      2.00000
    338       0.0495      2.00000
    339       0.0601      2.00000
    340       0.0945      2.00000
    341       0.1126      2.00000
    342       0.1174      2.00000
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    344       0.1519      2.00000
    345       0.1640      2.00000
    346       0.1697      2.00000
    347       0.1724      2.00000
    348       0.1880      2.00000
    349       0.2111      2.00000
    350       0.2190      2.00000
    351       0.2282      2.00000
    352       0.2288      2.00000
    353       0.2719      2.00000
    354       0.3083      2.00000
    355       0.3102      2.00000
    356       0.3387      2.00000
    357       0.3392      2.00000
    358       0.4189      2.00000
    359       0.4353      2.00000
    360       0.4509      2.00000
    361       0.4753      2.00000
    362       0.5001      2.00000
    363       0.5054      2.00000
    364       0.5100      2.00000
    365       0.5182      2.00000
    366       0.5641      2.00000
    367       0.8292      2.00000
    368       0.8614      2.00000
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    373       0.9938      2.00000
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    375       1.0680      2.00000
    376       1.0705      2.00000
    377       1.0933      2.00000
    378       1.1014      2.00000
    379       1.1401      2.00000
    380       1.1464      2.00000
    381       1.1518      2.00000
    382       1.1610      2.00000
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    384       1.1954      2.00000
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    388       1.2275      2.00000
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    391       1.2635      2.00000
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    393       1.2896      2.00000
    394       1.2969      2.00000
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    420       1.6028      2.00000
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    522       9.8707      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
 12.378 -15.077   0.025  -0.065  -0.042  -0.032   0.082   0.052
-15.077  18.384  -0.032   0.083   0.053   0.040  -0.105  -0.067
  0.025  -0.032  -8.571   0.028   0.020  10.315  -0.038  -0.027
 -0.065   0.083   0.028  -8.646  -0.052  -0.038  10.415   0.070
 -0.042   0.053   0.020  -0.052  -8.599  -0.027   0.070  10.351
 -0.032   0.040  10.315  -0.038  -0.027 -12.263   0.051   0.036
  0.082  -0.105  -0.038  10.415   0.070   0.051 -12.398  -0.094
  0.052  -0.067  -0.027   0.070  10.351   0.036  -0.094 -12.313
 total augmentation occupancy for first ion, spin component:           1
  2.913   0.519  -0.093   0.246   0.161  -0.040   0.108   0.070
  0.519   0.137  -0.088   0.231   0.149  -0.022   0.060   0.039
 -0.093  -0.088   2.210  -0.041  -0.042   0.264  -0.039  -0.031
  0.246   0.231  -0.041   2.372   0.107  -0.039   0.376   0.078
  0.161   0.149  -0.042   0.107   2.254  -0.031   0.078   0.302
 -0.040  -0.022   0.264  -0.039  -0.031   0.036  -0.012  -0.009
  0.108   0.060  -0.039   0.376   0.078  -0.012   0.069   0.023
  0.070   0.039  -0.031   0.078   0.302  -0.009   0.023   0.047


------------------------ 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    0.44: real time    0.44
    STRESS:  cpu time    1.33: real time    1.33
    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  3158.96112  3158.96112  3158.96112
  Ewald  -16824.89563-16870.91742-15845.69013    29.33136     4.46377   -81.36167
  Hartree  5628.93841  5599.40272  6062.37478    14.22575     0.59198   -22.18509
  E(xc)   -4053.15097 -4053.30572 -4048.51749     0.08588    -0.02142    -0.28114
  Local   -2066.98195 -1995.37046 -3397.58712   -42.02055    -6.78198    86.28314
  n-local -2180.40679 -2180.93426 -2195.62458    -0.09780     0.48682    -0.33483
  augment  1164.06338  1164.29924  1164.04600    -0.01354     0.09410     1.09140
  Kinetic 15126.92792 15133.87587 15056.24820    -0.99020     1.04523    18.08655
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total     -46.54450   -43.98890   -45.78922     0.52091    -0.12150     1.29835
  in kB     -45.51461   -43.01556   -44.77605     0.50939    -0.11881     1.26962
  external pressure =      -44.44 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
 -----------------------------------------------------------------------------------------------
   0.868E+02 0.347E+00 0.101E+03   -.104E+03 0.991E+01 -.128E+03   0.170E+02 -.103E+02 0.266E+02   -.102E-02 0.835E-04 0.187E-03
   0.832E+02 -.223E+01 0.917E+02   -.984E+02 0.136E+02 -.119E+03   0.152E+02 -.113E+02 0.277E+02   0.221E-03 -.264E-03 -.810E-03
   0.930E+02 0.627E+01 0.112E+03   -.110E+03 0.319E+01 -.139E+03   0.173E+02 -.947E+01 0.270E+02   -.797E-03 -.169E-03 0.535E-03
   -.930E+02 -.627E+01 -.112E+03   0.110E+03 -.319E+01 0.139E+03   -.173E+02 0.946E+01 -.270E+02   0.774E-03 0.149E-03 -.535E-03
   -.832E+02 0.222E+01 -.917E+02   0.984E+02 -.136E+02 0.119E+03   -.152E+02 0.113E+02 -.277E+02   -.247E-03 0.278E-03 0.837E-03
   -.868E+02 -.357E+00 -.101E+03   0.104E+03 -.989E+01 0.128E+03   -.170E+02 0.103E+02 -.266E+02   0.101E-02 -.854E-04 -.307E-03
   -.443E+02 0.763E+02 0.100E+03   0.444E+02 -.960E+02 -.127E+03   -.182E+00 0.197E+02 0.274E+02   -.589E-03 0.496E-03 -.310E-03
   -.402E+02 0.754E+02 0.927E+02   0.385E+02 -.947E+02 -.120E+03   0.163E+01 0.193E+02 0.276E+02   0.102E-03 -.451E-04 -.907E-03
   -.514E+02 0.789E+02 0.110E+03   0.529E+02 -.991E+02 -.137E+03   -.157E+01 0.202E+02 0.267E+02   -.682E-03 0.286E-03 0.721E-03
   0.514E+02 -.789E+02 -.110E+03   -.529E+02 0.991E+02 0.137E+03   0.158E+01 -.202E+02 -.267E+02   0.701E-03 -.302E-03 -.725E-03
   0.402E+02 -.754E+02 -.927E+02   -.386E+02 0.947E+02 0.120E+03   -.163E+01 -.193E+02 -.276E+02   -.877E-04 0.247E-04 0.940E-03
   0.443E+02 -.763E+02 -.100E+03   -.445E+02 0.960E+02 0.127E+03   0.191E+00 -.197E+02 -.274E+02   0.610E-03 -.510E-03 0.190E-03
   -.416E+02 -.784E+02 0.997E+02   0.586E+02 0.876E+02 -.127E+03   -.170E+02 -.924E+01 0.276E+02   0.161E-03 0.197E-03 0.149E-03
   -.427E+02 -.719E+02 0.930E+02   0.598E+02 0.798E+02 -.121E+03   -.171E+02 -.790E+01 0.278E+02   -.296E-04 0.329E-04 -.712E-03
   -.414E+02 -.834E+02 0.112E+03   0.582E+02 0.939E+02 -.139E+03   -.168E+02 -.105E+02 0.271E+02   0.288E-03 -.219E-03 0.926E-03
   0.414E+02 0.834E+02 -.112E+03   -.582E+02 -.939E+02 0.139E+03   0.168E+02 0.105E+02 -.271E+02   -.288E-03 0.243E-03 -.914E-03
   0.427E+02 0.719E+02 -.930E+02   -.598E+02 -.798E+02 0.121E+03   0.171E+02 0.790E+01 -.279E+02   0.363E-04 -.244E-04 0.750E-03
   0.416E+02 0.784E+02 -.998E+02   -.586E+02 -.876E+02 0.127E+03   0.170E+02 0.924E+01 -.276E+02   -.157E-03 -.188E-03 -.284E-03
   -.869E+02 -.601E+00 0.969E+02   0.103E+03 -.974E+01 -.124E+03   -.165E+02 0.103E+02 0.273E+02   -.812E-04 -.236E-03 0.390E-03
   -.105E+03 -.715E+01 0.106E+03   0.124E+03 -.133E+01 -.132E+03   -.187E+02 0.847E+01 0.265E+02   -.869E-04 -.888E-04 0.176E-03
   -.890E+02 -.546E+01 0.106E+03   0.105E+03 -.465E+01 -.133E+03   -.164E+02 0.101E+02 0.273E+02   -.732E-03 -.105E-02 -.176E-02
   0.890E+02 0.545E+01 -.106E+03   -.105E+03 0.466E+01 0.133E+03   0.164E+02 -.101E+02 -.273E+02   0.732E-03 0.105E-02 0.169E-02
   0.105E+03 0.714E+01 -.106E+03   -.124E+03 0.134E+01 0.132E+03   0.187E+02 -.847E+01 -.265E+02   0.715E-04 0.828E-04 -.185E-04
   0.869E+02 0.608E+00 -.969E+02   -.103E+03 0.974E+01 0.124E+03   0.165E+02 -.103E+02 -.273E+02   0.542E-04 0.221E-03 -.413E-03
   0.448E+02 -.756E+02 0.925E+02   -.433E+02 0.948E+02 -.120E+03   -.147E+01 -.192E+02 0.272E+02   0.142E-03 0.379E-03 0.562E-03
   0.588E+02 -.852E+02 0.105E+03   -.598E+02 0.105E+03 -.132E+03   0.960E+00 -.199E+02 0.268E+02   0.331E-04 0.171E-03 0.491E-03
   0.461E+02 -.779E+02 0.108E+03   -.466E+02 0.975E+02 -.135E+03   0.522E+00 -.196E+02 0.272E+02   -.599E-03 -.192E-03 -.236E-03
   -.461E+02 0.778E+02 -.108E+03   0.466E+02 -.975E+02 0.135E+03   -.514E+00 0.196E+02 -.271E+02   0.609E-03 0.174E-03 0.189E-03
   -.588E+02 0.852E+02 -.105E+03   0.597E+02 -.105E+03 0.132E+03   -.960E+00 0.199E+02 -.268E+02   -.519E-05 -.176E-03 -.341E-03
   -.448E+02 0.756E+02 -.925E+02   0.433E+02 -.948E+02 0.120E+03   0.149E+01 0.192E+02 -.272E+02   -.131E-03 -.414E-03 -.549E-03
   0.445E+02 0.758E+02 0.895E+02   -.622E+02 -.847E+02 -.116E+03   0.177E+02 0.890E+01 0.266E+02   0.395E-03 0.759E-04 0.445E-03
   0.455E+02 0.952E+02 0.105E+03   -.625E+02 -.107E+03 -.131E+03   0.170E+02 0.114E+02 0.264E+02   0.932E-04 -.246E-03 0.464E-03
   0.418E+02 0.827E+02 0.108E+03   -.587E+02 -.935E+02 -.135E+03   0.168E+02 0.108E+02 0.269E+02   -.291E-04 -.266E-03 0.155E-03
   -.418E+02 -.827E+02 -.108E+03   0.587E+02 0.934E+02 0.134E+03   -.169E+02 -.108E+02 -.269E+02   0.472E-04 0.274E-03 -.194E-03
   -.455E+02 -.952E+02 -.105E+03   0.625E+02 0.107E+03 0.131E+03   -.170E+02 -.114E+02 -.264E+02   -.953E-04 0.266E-03 -.314E-03
   -.445E+02 -.758E+02 -.895E+02   0.622E+02 0.847E+02 0.116E+03   -.177E+02 -.889E+01 -.266E+02   -.377E-03 -.542E-04 -.453E-03
   -.598E+02 -.297E+02 -.176E+01   0.850E+02 0.498E+02 0.181E+01   -.252E+02 -.201E+02 -.461E-01   -.577E-03 -.270E-04 0.472E-03
   -.645E+02 -.219E+02 -.500E+01   0.904E+02 0.407E+02 0.442E+01   -.259E+02 -.188E+02 0.579E+00   0.338E-03 0.185E-03 -.704E-03
   -.643E+02 -.278E+02 0.543E+01   0.900E+02 0.476E+02 -.494E+01   -.256E+02 -.198E+02 -.488E+00   0.768E-04 0.112E-03 0.804E-04
   0.643E+02 0.278E+02 -.546E+01   -.900E+02 -.475E+02 0.497E+01   0.256E+02 0.198E+02 0.483E+00   -.149E-03 -.153E-03 -.101E-03
   0.645E+02 0.219E+02 0.502E+01   -.904E+02 -.407E+02 -.444E+01   0.259E+02 0.188E+02 -.576E+00   -.359E-03 -.205E-03 0.824E-03
   0.598E+02 0.296E+02 0.175E+01   -.850E+02 -.498E+02 -.180E+01   0.252E+02 0.201E+02 0.453E-01   0.498E-03 -.286E-04 -.581E-03
   0.559E+02 -.457E+02 -.464E+01   -.859E+02 0.578E+02 0.495E+01   0.299E+02 -.121E+02 -.318E+00   -.622E-04 0.370E-03 0.455E-04
   0.507E+02 -.463E+02 -.970E+01   -.799E+02 0.591E+02 0.969E+01   0.292E+02 -.129E+02 -.713E-02   -.224E-03 0.408E-03 -.972E-03
   0.556E+02 -.402E+02 0.799E+01   -.854E+02 0.528E+02 -.762E+01   0.298E+02 -.127E+02 -.380E+00   -.154E-03 -.607E-04 -.258E-04
   -.555E+02 0.401E+02 -.801E+01   0.854E+02 -.528E+02 0.763E+01   -.298E+02 0.127E+02 0.380E+00   0.239E-03 0.226E-04 0.179E-04
   -.507E+02 0.463E+02 0.973E+01   0.798E+02 -.592E+02 -.973E+01   -.292E+02 0.129E+02 0.100E-01   0.242E-03 -.426E-03 0.109E-02
   -.559E+02 0.457E+02 0.464E+01   0.858E+02 -.578E+02 -.494E+01   -.299E+02 0.121E+02 0.315E+00   0.122E-03 -.399E-03 -.158E-03
   0.644E+01 0.662E+02 -.705E+00   -.298E+01 -.983E+02 0.586E+00   -.344E+01 0.321E+02 0.126E+00   -.943E-04 -.218E-03 0.748E-03
   0.124E+02 0.662E+02 -.529E+01   -.883E+01 -.979E+02 0.463E+01   -.354E+01 0.317E+02 0.663E+00   0.284E-03 -.915E-04 -.914E-03
   0.113E+02 0.679E+02 0.105E+02   -.744E+01 -.999E+02 -.109E+02   -.386E+01 0.320E+02 0.411E+00   -.593E-04 0.299E-03 0.101E-02
   -.113E+02 -.678E+02 -.105E+02   0.744E+01 0.999E+02 0.109E+02   0.386E+01 -.320E+02 -.409E+00   0.469E-04 -.217E-03 -.103E-02
   -.124E+02 -.662E+02 0.530E+01   0.884E+01 0.979E+02 -.464E+01   0.354E+01 -.317E+02 -.660E+00   -.284E-03 0.981E-04 0.104E-02
   -.646E+01 -.661E+02 0.693E+00   0.300E+01 0.982E+02 -.575E+00   0.343E+01 -.321E+02 -.126E+00   0.886E-04 0.323E-03 -.852E-03
   -.887E+02 0.148E+02 0.144E+01   0.117E+03 -.350E+00 -.198E+01   -.286E+02 -.144E+02 0.537E+00   0.501E-03 0.911E-04 -.520E-03
   -.869E+02 0.123E+02 -.147E+02   0.115E+03 0.241E+01 0.168E+02   -.286E+02 -.147E+02 -.207E+01   -.138E-03 -.141E-03 -.766E-03
   -.847E+02 0.121E+02 0.102E+02   0.113E+03 0.280E+01 -.107E+02   -.283E+02 -.149E+02 0.484E+00   -.771E-04 0.159E-03 -.107E-03
   0.848E+02 -.121E+02 -.102E+02   -.113E+03 -.282E+01 0.107E+02   0.283E+02 0.149E+02 -.481E+00   0.111E-03 -.162E-03 0.945E-04
   0.869E+02 -.123E+02 0.147E+02   -.116E+03 -.241E+01 -.168E+02   0.286E+02 0.147E+02 0.207E+01   0.159E-03 0.145E-03 0.878E-03
   0.887E+02 -.148E+02 -.148E+01   -.117E+03 0.364E+00 0.203E+01   0.286E+02 0.144E+02 -.548E+00   -.478E-03 -.796E-04 0.425E-03
   0.349E+02 -.740E+02 -.401E+01   -.623E+02 0.902E+02 0.416E+01   0.274E+02 -.162E+02 -.142E+00   0.260E-03 -.642E-03 0.120E-02
   0.335E+02 -.832E+02 -.865E+01   -.605E+02 0.101E+03 0.966E+01   0.270E+02 -.177E+02 -.101E+01   -.196E-04 -.509E-04 -.676E-03
   0.314E+02 -.793E+02 0.148E+02   -.586E+02 0.962E+02 -.162E+02   0.272E+02 -.169E+02 0.148E+01   0.586E-05 -.273E-03 0.819E-03
   -.314E+02 0.793E+02 -.148E+02   0.586E+02 -.962E+02 0.163E+02   -.272E+02 0.169E+02 -.148E+01   -.365E-04 0.305E-03 -.832E-03
   -.335E+02 0.832E+02 0.866E+01   0.605E+02 -.101E+03 -.968E+01   -.270E+02 0.177E+02 0.101E+01   -.301E-05 0.829E-04 0.781E-03
   -.349E+02 0.740E+02 0.402E+01   0.623E+02 -.902E+02 -.418E+01   -.274E+02 0.162E+02 0.143E+00   -.303E-03 0.663E-03 -.129E-02
   0.460E+02 0.657E+02 -.564E+01   -.466E+02 -.975E+02 0.648E+01   0.637E+00 0.318E+02 -.854E+00   0.940E-04 -.415E-03 0.182E-03
   0.540E+02 0.715E+02 -.151E+02   -.557E+02 -.104E+03 0.169E+02   0.161E+01 0.322E+02 -.184E+01   -.165E-03 -.131E-04 -.606E-03
   0.544E+02 0.693E+02 0.647E+01   -.557E+02 -.101E+03 -.666E+01   0.135E+01 0.321E+02 0.175E+00   0.250E-03 -.225E-03 0.943E-04
   -.544E+02 -.693E+02 -.648E+01   0.557E+02 0.101E+03 0.666E+01   -.136E+01 -.321E+02 -.175E+00   -.258E-03 0.201E-03 -.963E-04
   -.540E+02 -.716E+02 0.151E+02   0.557E+02 0.104E+03 -.169E+02   -.162E+01 -.322E+02 0.184E+01   0.147E-03 -.279E-04 0.710E-03
   -.460E+02 -.657E+02 0.562E+01   0.466E+02 0.975E+02 -.646E+01   -.641E+00 -.318E+02 0.853E+00   -.950E-04 0.378E-03 -.280E-03
   0.179E+02 0.504E+01 -.448E+02   -.301E+02 -.696E+01 0.763E+02   0.122E+02 0.190E+01 -.314E+02   0.728E-03 -.191E-03 0.311E-03
   0.227E+00 0.829E-01 -.487E+02   -.925E-01 -.161E+00 0.813E+02   -.134E+00 0.786E-01 -.326E+02   0.189E-03 -.846E-04 -.748E-03
   -.186E+01 -.425E+00 0.359E+02   0.258E+01 0.653E+00 -.682E+02   -.721E+00 -.233E+00 0.323E+02   -.243E-03 0.327E-06 0.948E-04
   0.185E+01 0.424E+00 -.359E+02   -.256E+01 -.652E+00 0.682E+02   0.716E+00 0.234E+00 -.323E+02   0.245E-03 -.704E-06 -.199E-03
   -.237E+00 -.696E-01 0.487E+02   0.101E+00 0.148E+00 -.813E+02   0.136E+00 -.791E-01 0.326E+02   -.187E-03 0.917E-04 0.852E-03
   -.180E+02 -.507E+01 0.448E+02   0.302E+02 0.700E+01 -.763E+02   -.123E+02 -.191E+01 0.314E+02   -.768E-03 0.182E-03 -.296E-03
   0.101E+03 0.512E+02 -.433E+01   -.993E+02 -.514E+02 0.476E+01   -.208E+01 0.239E+00 -.417E+00   0.606E-03 -.217E-03 0.106E-02
   0.109E+03 0.521E+02 -.252E+02   -.108E+03 -.531E+02 0.251E+02   -.188E+01 0.101E+01 0.109E+00   0.485E-04 -.136E-03 -.130E-02
   0.106E+03 0.485E+02 0.159E+02   -.104E+03 -.492E+02 -.158E+02   -.197E+01 0.685E+00 -.123E+00   0.123E-03 -.271E-03 0.673E-03
   -.106E+03 -.485E+02 -.160E+02   0.104E+03 0.492E+02 0.158E+02   0.197E+01 -.684E+00 0.123E+00   -.153E-03 0.298E-03 -.695E-03
   -.109E+03 -.521E+02 0.252E+02   0.108E+03 0.531E+02 -.251E+02   0.188E+01 -.101E+01 -.109E+00   -.857E-04 0.181E-03 0.154E-02
   -.101E+03 -.512E+02 0.434E+01   0.993E+02 0.514E+02 -.477E+01   0.207E+01 -.235E+00 0.417E+00   -.645E-03 0.262E-03 -.127E-02
   -.892E+02 0.704E+02 -.934E+01   0.887E+02 -.683E+02 0.923E+01   0.508E+00 -.211E+01 0.997E-01   -.292E-03 -.494E-03 0.541E-03
   -.984E+02 0.719E+02 -.249E+02   0.984E+02 -.698E+02 0.248E+02   0.391E-01 -.216E+01 0.165E+00   0.915E-05 -.147E-03 -.131E-02
   -.970E+02 0.654E+02 0.165E+02   0.966E+02 -.634E+02 -.164E+02   0.442E+00 -.198E+01 -.265E-01   -.345E-03 -.175E-03 0.557E-03
   0.970E+02 -.654E+02 -.165E+02   -.966E+02 0.634E+02 0.165E+02   -.443E+00 0.198E+01 0.273E-01   0.342E-03 0.119E-03 -.596E-03
   0.984E+02 -.719E+02 0.250E+02   -.983E+02 0.698E+02 -.248E+02   -.389E-01 0.216E+01 -.165E+00   -.312E-04 0.965E-04 0.155E-02
   0.893E+02 -.704E+02 0.936E+01   -.888E+02 0.683E+02 -.925E+01   -.510E+00 0.211E+01 -.102E+00   0.257E-03 0.409E-03 -.756E-03
   -.817E+01 -.113E+03 -.707E+01   0.681E+01 0.112E+03 0.739E+01   0.135E+01 0.152E+01 -.334E+00   0.207E-03 0.228E-03 0.974E-03
   -.101E+02 -.121E+03 -.254E+02   0.829E+01 0.120E+03 0.252E+02   0.182E+01 0.114E+01 0.210E+00   0.871E-05 0.247E-03 -.135E-02
   -.130E+02 -.117E+03 0.185E+02   0.114E+02 0.116E+03 -.184E+02   0.155E+01 0.134E+01 -.128E+00   -.192E-03 0.384E-03 0.458E-03
   0.130E+02 0.117E+03 -.185E+02   -.114E+02 -.116E+03 0.184E+02   -.155E+01 -.134E+01 0.127E+00   0.243E-03 -.358E-03 -.476E-03
   0.101E+02 0.121E+03 0.254E+02   -.832E+01 -.120E+03 -.252E+02   -.182E+01 -.113E+01 -.210E+00   0.537E-04 -.242E-03 0.157E-02
   0.815E+01 0.113E+03 0.705E+01   -.680E+01 -.112E+03 -.737E+01   -.135E+01 -.152E+01 0.335E+00   -.121E-03 -.205E-03 -.117E-02
   0.228E+01 -.194E+01 -.685E+02   -.225E+01 0.190E+01 0.685E+02   -.318E-01 0.256E-01 -.574E-01   0.969E-04 0.266E-03 -.199E-02
   0.190E+01 -.493E+00 -.313E+02   -.184E+01 0.450E+00 0.318E+02   -.629E-01 0.507E-01 -.466E+00   0.144E-03 0.390E-03 0.205E-02
   -.894E+00 -.586E+01 -.517E+02   0.812E+00 0.582E+01 0.519E+02   0.655E-01 0.356E-01 -.161E+00   0.241E-03 0.619E-03 -.493E-04
   -.190E+01 0.453E+00 0.313E+02   0.184E+01 -.410E+00 -.318E+02   0.629E-01 -.500E-01 0.468E+00   -.149E-03 -.389E-03 -.193E-02
   -.229E+01 0.197E+01 0.685E+02   0.227E+01 -.193E+01 -.686E+02   0.321E-01 -.260E-01 0.577E-01   -.108E-03 -.272E-03 0.213E-02
   0.888E+00 0.587E+01 0.517E+02   -.807E+00 -.584E+01 -.518E+02   -.648E-01 -.361E-01 0.162E+00   -.256E-03 -.617E-03 -.175E-03
   -.695E+01 -.300E+01 -.588E+02   0.676E+01 0.289E+01 0.592E+02   0.181E+00 0.953E-01 -.326E+00   -.500E-03 -.627E-03 0.714E-03
   0.304E+01 0.239E+01 -.493E+02   -.301E+01 -.239E+01 0.493E+02   -.343E-01 -.770E-02 0.243E-01   -.169E-03 -.222E-03 0.272E-03
   0.520E+01 0.311E+01 -.448E+02   -.509E+01 -.321E+01 0.449E+02   -.132E+00 0.868E-01 -.156E+00   -.222E-03 -.546E-03 -.101E-02
   -.519E+01 -.311E+01 0.448E+02   0.508E+01 0.321E+01 -.449E+02   0.132E+00 -.862E-01 0.154E+00   0.207E-03 0.551E-03 0.840E-03
   -.304E+01 -.240E+01 0.493E+02   0.301E+01 0.240E+01 -.493E+02   0.339E-01 0.779E-02 -.241E-01   0.168E-03 0.215E-03 0.255E-04
   0.699E+01 0.302E+01 0.588E+02   -.681E+01 -.291E+01 -.592E+02   -.182E+00 -.960E-01 0.325E+00   0.493E-03 0.624E-03 -.874E-03
   0.849E+01 0.412E+02 -.142E+00   -.939E+01 -.406E+02 0.351E+00   0.891E+00 -.613E+00 -.216E+00   -.551E-04 0.578E-04 0.372E-03
   0.836E+01 0.394E+02 -.795E+01   -.948E+01 -.385E+02 0.785E+01   0.114E+01 -.852E+00 0.124E+00   -.501E-05 -.885E-06 -.728E-03
   0.111E+02 0.410E+02 0.727E+01   -.121E+02 -.403E+02 -.710E+01   0.103E+01 -.640E+00 -.180E+00   0.121E-03 -.145E-04 0.350E-03
   -.111E+02 -.410E+02 -.727E+01   0.121E+02 0.403E+02 0.710E+01   -.103E+01 0.649E+00 0.181E+00   -.122E-03 -.370E-04 -.362E-03
   -.835E+01 -.394E+02 0.795E+01   0.947E+01 0.386E+02 -.786E+01   -.114E+01 0.860E+00 -.126E+00   0.386E-05 -.370E-04 0.830E-03
   -.850E+01 -.413E+02 0.125E+00   0.940E+01 0.406E+02 -.334E+00   -.890E+00 0.628E+00 0.218E+00   0.511E-04 -.107E-03 -.454E-03
   -.368E+02 -.112E+02 -.256E+01   0.369E+02 0.980E+01 0.243E+01   -.788E-01 0.135E+01 0.113E+00   -.403E-04 0.776E-04 0.370E-03
   -.400E+02 -.121E+02 -.609E+01   0.398E+02 0.108E+02 0.595E+01   0.197E+00 0.137E+01 0.160E+00   0.263E-04 -.127E-03 -.603E-03
   -.409E+02 -.127E+02 0.980E+01   0.409E+02 0.115E+02 -.970E+01   0.220E-01 0.119E+01 -.110E+00   -.150E-03 -.121E-03 0.157E-03
   0.410E+02 0.127E+02 -.981E+01   -.409E+02 -.115E+02 0.971E+01   -.309E-01 -.120E+01 0.113E+00   0.187E-03 0.154E-03 -.176E-03
   0.401E+02 0.122E+02 0.611E+01   -.399E+02 -.108E+02 -.597E+01   -.204E+00 -.138E+01 -.163E+00   0.187E-04 0.149E-03 0.705E-03
   0.369E+02 0.112E+02 0.255E+01   -.369E+02 -.982E+01 -.241E+01   0.676E-01 -.136E+01 -.109E+00   0.837E-04 -.520E-04 -.460E-03
   0.293E+02 -.310E+02 -.375E+01   -.282E+02 0.317E+02 0.359E+01   -.110E+01 -.649E+00 0.121E+00   0.213E-05 0.786E-04 0.391E-03
   0.304E+02 -.286E+02 -.807E+01   -.291E+02 0.291E+02 0.784E+01   -.131E+01 -.492E+00 0.248E+00   0.189E-04 0.107E-03 -.606E-03
   0.312E+02 -.289E+02 0.877E+01   -.302E+02 0.294E+02 -.878E+01   -.984E+00 -.490E+00 0.437E-02   -.297E-04 0.142E-04 0.246E-03
   -.313E+02 0.289E+02 -.878E+01   0.303E+02 -.294E+02 0.879E+01   0.996E+00 0.488E+00 -.252E-02   -.116E-04 0.190E-05 -.257E-03
   -.305E+02 0.287E+02 0.810E+01   0.292E+02 -.292E+02 -.786E+01   0.132E+01 0.487E+00 -.250E+00   -.555E-04 -.877E-04 0.705E-03
   -.293E+02 0.311E+02 0.374E+01   0.282E+02 -.317E+02 -.357E+01   0.111E+01 0.645E+00 -.118E+00   -.418E-04 -.612E-04 -.479E-03
   -.112E+01 -.122E+00 0.721E+02   0.128E+01 0.179E+00 -.800E+02   -.171E+00 -.508E-01 0.784E+01   0.245E-04 -.490E-05 0.864E-04
   -.209E+00 0.144E+00 -.706E+02   0.230E+00 -.159E+00 0.785E+02   -.227E-01 0.162E-01 -.789E+01   -.722E-05 0.257E-05 0.210E-03
   0.203E+02 0.235E+01 -.663E+02   -.232E+02 -.275E+01 0.735E+02   0.293E+01 0.431E+00 -.723E+01   -.379E-04 0.204E-05 -.104E-03
   -.202E+02 -.235E+01 0.663E+02   0.231E+02 0.274E+01 -.735E+02   -.291E+01 -.428E+00 0.723E+01   0.388E-04 -.177E-05 0.636E-04
   0.207E+00 -.141E+00 0.706E+02   -.227E+00 0.156E+00 -.785E+02   0.222E-01 -.161E-01 0.789E+01   0.786E-05 -.220E-05 -.200E-03
   0.112E+01 0.120E+00 -.721E+02   -.129E+01 -.177E+00 0.800E+02   0.172E+00 0.507E-01 -.784E+01   -.228E-04 0.435E-05 -.909E-04
 -----------------------------------------------------------------------------------------------
   0.285E-01 0.652E-02 0.818E-02   0.595E-12 0.328E-12 0.341E-12   -.287E-01 -.534E-02 -.722E-02   -.719E-04 -.922E-04 0.101E-04
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      2.84578      0.71439      0.48150         0.012272     -0.014710      0.047222
      2.95752      0.75191      7.35177        -0.007091      0.003550     -0.010138
      2.85138      0.69104     14.30869        -0.005586     -0.010686      0.009501
      1.92590      7.58131      6.42602         0.006574      0.009028     -0.008794
      1.82034      7.52067     13.38270         0.008284     -0.005009      0.013395
      1.93187      7.55816     20.25293        -0.012182      0.013446     -0.047233
      7.53484      2.12846      0.46700        -0.015009      0.002754     -0.004133
      7.44381      2.16354      7.36879        -0.001479     -0.005486     -0.012903
      7.58414      2.10695     14.31882        -0.016885      0.012141      0.019490
     -2.80650      6.16552      6.41577         0.017769     -0.010361     -0.018316
     -2.66617      6.10888     13.36571         0.002190      0.007505      0.016146
     -2.75768      6.14399     20.26756         0.016349     -0.001836      0.004185
      3.93928      5.39842      0.45746        -0.006510     -0.000936      0.013887
      3.93412      5.34581      7.36291         0.011119      0.000113     -0.011957
      3.93829      5.46099     14.30224        -0.001561     -0.012594      0.008240
      0.83941      2.81129      6.43225        -0.000048      0.012682     -0.007454
      0.84358      2.92660     13.37166        -0.012995     -0.000444      0.014688
      0.83802      2.87402     20.27705         0.005400      0.001299     -0.013345
      1.87805      7.55948      3.91941        -0.005468     -0.004082      0.006957
      1.99877      7.63229     10.89040        -0.003618     -0.004987     -0.000174
      1.88418      7.55682     17.74624        -0.015355      0.007210      0.012319
      2.89281      0.71539      2.98817         0.016296     -0.008945     -0.014200
      2.77878      0.64006      9.84411         0.004122      0.004394     -0.000360
      2.89961      0.71301     16.81526         0.006081      0.002457     -0.007896
     -2.67407      6.09742      3.91899        -0.000521      0.018300     -0.017129
     -2.77349      6.15842     10.86671        -0.000709      0.002689      0.011866
     -2.76567      6.15522     17.76449         0.014872      0.024190     -0.028614
      7.54288      2.11730      2.97011        -0.014017     -0.021676      0.025567
      7.55139      2.11399      9.86782         0.001315     -0.002475     -0.011711
      7.45146      2.17501     16.81563         0.002025     -0.015693      0.013861
      0.81048      2.88296      3.93361         0.016021      0.010536      0.009934
      0.81993      2.75671     10.87493         0.001928      0.000823      0.006443
      0.82157      2.78816     17.77253        -0.001528     -0.007771     -0.010608
      3.95590      5.48421      2.96204        -0.000740      0.007251      0.008110
      3.95780      5.51586      9.85966        -0.002488     -0.000532     -0.006562
      3.96699      5.38934     16.80089        -0.018490     -0.010909     -0.012599
     -0.85896      4.04081      1.72694         0.027263      0.019516      0.006632
     -0.83862      4.01924      8.62006        -0.004223     -0.001477      0.003208
     -0.85569      4.04684     15.56717         0.024951      0.011318      0.004541
      5.63325      4.22559      5.16752        -0.019881     -0.006730     -0.004648
      5.61635      4.25317     12.11441         0.007686      0.004180     -0.003069
      5.63627      4.23152     19.00755        -0.020885     -0.013815     -0.006826
      1.70743      5.50288      1.73316        -0.031649      0.020732     -0.015729
      1.71027      5.53470      8.64311         0.014937     -0.001390     -0.009383
      1.71275      5.51437     15.56734        -0.023499      0.001423     -0.005358
      3.06486      2.75794      5.16700         0.016867      0.001131      0.005644
      3.06747      2.73762     12.09150        -0.019277      0.002911      0.009545
      3.07002      2.76966     19.00149         0.024699     -0.018579      0.015388
     -0.88955      6.98701      1.71822         0.017305      0.028594      0.008000
     -0.87335      6.98354      8.60722        -0.000608      0.014068      0.000043
     -0.85748      6.99393     15.55166         0.003323      0.013354      0.007618
      5.63496      1.27850      5.18292        -0.002039     -0.018199     -0.007555
      5.65099      1.28893     12.12727         0.001239     -0.018066      0.000153
      5.66701      1.28553     19.01624        -0.015747     -0.037992     -0.008168
      5.03063      1.01147      1.70034        -0.032525     -0.009326     -0.011405
      5.02466      1.01636      8.73490        -0.003005      0.003335     -0.007776
      5.02819      1.03499     15.52931        -0.016045      0.000911     -0.014641
     -0.25068      7.23749      5.20508         0.014249     -0.003863      0.014591
     -0.24690      7.25603     11.99985         0.001232     -0.004849      0.007813
     -0.25327      7.26104     19.03460         0.030108      0.006901      0.010881
      6.14266      3.79777      1.72971         0.003093      0.032434      0.009805
      6.15170      3.85305      8.69135        -0.001573      0.000549      0.002137
      6.14308      3.83104     15.47806         0.005282      0.017034      0.024872
     -1.36554      4.44144      5.25650        -0.002136     -0.016968     -0.025267
     -1.37395      4.41940     12.04332         0.004107     -0.001316     -0.001865
     -1.36533      4.47486     19.00479         0.000163     -0.033046     -0.010045
      3.17525      3.40496      1.77204         0.006302      0.026288     -0.009140
      3.14358      3.40518      8.73141         0.004820     -0.003360      0.000126
      3.15519      3.39676     15.52720         0.009792     -0.011879     -0.007596
      1.62237      4.87553      5.20722        -0.011226      0.014318      0.007385
      1.63418      4.86722     12.00331        -0.005381      0.006226     -0.000033
      1.60203      4.86745     18.96250        -0.007223     -0.023339      0.008927
      0.04577      0.00561      1.62559         0.013682     -0.028885      0.028500
      9.54665      0.00330      8.26700         0.000329      0.000693     -0.010388
     -4.77881      8.26984     15.79252        -0.001038     -0.005462      0.013566
      0.00407      0.00254      4.94218         0.000979      0.005557     -0.007795
     -4.76901      8.26918     12.46746        -0.000243     -0.000782      0.009928
     -0.04486     -0.00560     19.10897        -0.009507      0.029392     -0.037296
      1.20519      2.13682      1.77436         0.006058      0.007013      0.005141
      1.18224      2.04469      8.64678         0.006615     -0.003472      0.003281
      1.19074      2.07278     15.54135         0.006735     -0.008706      0.001337
      3.58670      6.19961      5.19325        -0.005746      0.007984     -0.001536
      3.59541      6.22779     12.08781        -0.006028      0.003044     -0.003674
      3.57219      6.13529     18.96005        -0.005214     -0.007682     -0.004917
      7.18261     -0.00623      1.73483         0.013814      0.002944     -0.008041
      7.18660      0.00679      8.64904        -0.000122     -0.005431      0.011075
      7.15709      0.00007     15.54264        -0.010029     -0.006537      0.008547
      2.39651     -0.00001      5.19192         0.010098      0.007729     -0.008546
     -2.40888      8.26562     12.08552         0.000058      0.006106     -0.011349
      2.37066      0.00623     18.99984        -0.013776     -0.001866      0.008399
     -3.55918      6.14693      1.75935        -0.006889      0.028064     -0.007210
      5.95123      6.23250      8.64614         0.006414     -0.000937     -0.004877
     -3.57467      6.19657     15.53823        -0.003730      0.006415     -0.015016
      8.35217      2.07592      5.19633         0.002491     -0.006769      0.014873
     -1.17348      2.04000     12.08842        -0.007107      0.000478      0.004717
     -1.21567      2.12578     18.97520         0.005603     -0.028878      0.007477
      0.02594      5.51930      6.92687        -0.005690     -0.005406      0.011624
      0.01721      5.51394     13.81192        -0.006071      0.007837     -0.001629
      0.01481      5.51493      0.00929        -0.016328      0.004468      0.010604
      4.76034      2.75842      6.92269         0.006338     -0.007727      0.000755
      4.75176      2.75318     13.80765         0.005795      0.005505     -0.011857
      4.76256      2.75745     20.72531         0.016394     -0.004583     -0.010630
      4.78057      2.72271      3.47252        -0.003847     -0.017007      0.004530
      4.80185      2.76541     10.40377        -0.008998     -0.004912      0.003678
      4.80058      2.75405     17.27433        -0.019736     -0.015759     -0.003127
     -0.02318      5.51826      3.46017         0.019852      0.016017      0.003838
     -0.02410      5.50702     10.33079         0.008917      0.005020     -0.003656
     -0.00298      5.54996     17.26203         0.003926      0.016883     -0.003939
      3.66485      0.24917      1.72181        -0.014568      0.008456     -0.006804
      3.66971      0.24501      8.63538         0.009679     -0.023133      0.023628
      3.67549      0.25190     15.55211        -0.016466      0.017319     -0.013720
      1.10202      8.02040      5.18247         0.015242     -0.006925      0.013789
      1.10800      8.02736     12.09921        -0.010102      0.030087     -0.026375
      1.11251      8.02311     19.01273         0.014386      0.005409      0.008749
      7.51036      3.04054      1.72152        -0.027266     -0.021220     -0.018196
      7.49594      3.05895      8.63504         0.011628      0.017514      0.016008
      7.50168      3.06174     15.54060         0.003723     -0.007596     -0.017229
     -2.72400      5.21086      5.19398        -0.013701     -0.001550      0.019922
     -2.71810      5.21352     12.09954        -0.018560     -0.021639     -0.019228
     -2.73295      5.23204     19.01297         0.016372      0.013590      0.021385
      3.16161      4.96843      1.73139         0.006157     -0.013800     -0.044866
      3.15370      4.96522      8.64940        -0.020255      0.006322      0.016044
      3.15697      4.95827     15.54685         0.013569      0.003417     -0.007596
      1.62044      3.31406      5.18753        -0.001956     -0.006882      0.009976
      1.62397      3.30726     12.08527         0.027029     -0.010575     -0.019006
      1.61564      3.30405     19.00314         0.003793      0.008752      0.047361
      0.02523      0.00913      3.96230        -0.003056      0.005435      0.002604
     -4.76577      8.26694     13.44577        -0.002549      0.001216     -0.007919
      9.14624     -0.06061     20.01451        -0.036089      0.030768      0.051058
      0.40558      0.06036      0.71932         0.032497     -0.030939     -0.042532
      9.54346      0.00554      7.28868         0.002426     -0.001190      0.008416
     -4.80013      8.26326     16.77253         0.003226     -0.005448     -0.008345
 -----------------------------------------------------------------------------------
    total drift:                               -0.000262      0.001092      0.000967


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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -934.61182782 eV

  energy  without entropy=     -934.61182782  energy(sigma->0) =     -934.61182782
 
 d Force = 0.7893558E-03[ 0.344E-03, 0.123E-02]  d Energy = 0.7936793E-03-0.432E-05
 d Force = 0.1126798E+00[ 0.110E+00, 0.116E+00]  d Ewald  = 0.1126789E+00 0.957E-06


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


    POTLOK:  cpu time    0.04: real time    0.04


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


 stress matrix after NEB project (eV)
    -46.54450      0.52091      1.29835
      0.52091    -43.98890     -0.12150
      1.29835     -0.12150    -45.78922
  FORCES: max atom, RMS     0.069685    0.024247
  FORCE total and by dimension    0.278580    0.051058
  Stress total and by dimension   78.752849   46.544503


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


    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   :      61327.80 KBytes
  max/ min on nodes  :       5750.01       4785.12

    ORTHCH:  cpu time    0.24: real time    0.25
     LOOP+:  cpu time   12.57: real time   12.63


----------------------------------------- Iteration   33(   1)  ---------------------------------------


    POTLOK:  cpu time    0.03: real time    0.03
    SETDIJ:  cpu time    0.01: real time    0.01
     EDDAV:  cpu time    1.74: real time    1.74
       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    1.82: real time    1.83

 eigenvalue-minimisations  :  4176
 total energy-change (2. order) :-0.4871048E-03  (-0.3094789E-01)
 number of electron     863.9999943 magnetization 
 augmentation part      122.8593002 magnetization 

 Broyden mixing:
  rms(total) = 0.14812E-01    rms(broyden)= 0.14762E-01
  rms(prec ) = 0.15057E-01
  weight for this iteration     100.00

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      3158.96111844
  Ewald energy   TEWEN  =    -49541.05354079
  -Hartree energ DENC   =    -17290.73461046
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      3631.59056890
  PAW double counting   =    101747.71796645  -101743.95664940
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -8039.82345214
  atomic energy  EATOM  =     67142.68628395
  ---------------------------------------------------
  free energy    TOTEN  =      -934.61231506 eV

  energy without entropy =     -934.61231506  energy(sigma->0) =     -934.61231506


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




----------------------------------------- Iteration   33(   2)  ---------------------------------------


    POTLOK:  cpu time    0.03: real time    0.03
    SETDIJ:  cpu time    0.01: real time    0.01
    EDDIAG:  cpu time    0.34: real time    0.34
  RMM-DIIS:  cpu time    0.72: real time    0.73
    ORTHCH:  cpu time    0.12: real time    0.12
       DOS:  cpu time    0.00: real time    0.00
    CHARGE:  cpu time    0.04: real time    0.04
    MIXING:  cpu time    0.00: real time    0.00
    --------------------------------------------
      LOOP:  cpu time    1.27: real time    1.28

 eigenvalue-minimisations  :  4176
 total energy-change (2. order) :-0.7797438E-03  (-0.9240900E-03)
 number of electron     863.9999943 magnetization 
 augmentation part      122.8592880 magnetization 

 Broyden mixing:
  rms(total) = 0.52575E-02    rms(broyden)= 0.52391E-02
  rms(prec ) = 0.55083E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.9982
  0.9982

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      3158.96111844
  Ewald energy   TEWEN  =    -49541.05354079
  -Hartree energ DENC   =    -17290.73702280
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      3631.58966532
  PAW double counting   =    101747.24861393  -101743.48778354
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -8039.82042932
  atomic energy  EATOM  =     67142.68628395
  ---------------------------------------------------
  free energy    TOTEN  =      -934.61309480 eV

  energy without entropy =     -934.61309480  energy(sigma->0) =     -934.61309480


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




----------------------------------------- Iteration   33(   3)  ---------------------------------------


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

 eigenvalue-minimisations  :  5215
 total energy-change (2. order) : 0.6736707E-04  (-0.3178855E-04)
 number of electron     863.9999943 magnetization 
 augmentation part      122.8592355 magnetization 

 Broyden mixing:
  rms(total) = 0.32559E-02    rms(broyden)= 0.32532E-02
  rms(prec ) = 0.34327E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.6288
  1.0601  2.1975

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      3158.96111844
  Ewald energy   TEWEN  =    -49541.05354079
  -Hartree energ DENC   =    -17290.74790079
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      3631.58983517
  PAW double counting   =    101746.94788600  -101743.18697982
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -8039.80972959
  atomic energy  EATOM  =     67142.68628395
  ---------------------------------------------------
  free energy    TOTEN  =      -934.61302744 eV

  energy without entropy =     -934.61302744  energy(sigma->0) =     -934.61302744


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




----------------------------------------- Iteration   33(   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    0.79
    ORTHCH:  cpu time    0.12: real time    0.12
       DOS:  cpu time    0.00: real time    0.00
    CHARGE:  cpu time    0.04: real time    0.04
    MIXING:  cpu time    0.00: real time    0.00
    --------------------------------------------
      LOOP:  cpu time    1.33: real time    1.34

 eigenvalue-minimisations  :  4467
 total energy-change (2. order) : 0.1401895E-04  (-0.1822719E-04)
 number of electron     863.9999943 magnetization 
 augmentation part      122.8591673 magnetization 

 Broyden mixing:
  rms(total) = 0.12313E-02    rms(broyden)= 0.12301E-02
  rms(prec ) = 0.13094E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.2921
  2.1900  1.0001  0.6861

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      3158.96111844
  Ewald energy   TEWEN  =    -49541.05354079
  -Hartree energ DENC   =    -17290.76368687
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      3631.59022653
  PAW double counting   =    101746.53192256  -101742.77048412
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -8039.79485311
  atomic energy  EATOM  =     67142.68628395
  ---------------------------------------------------
  free energy    TOTEN  =      -934.61301342 eV

  energy without entropy =     -934.61301342  energy(sigma->0) =     -934.61301342


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




----------------------------------------- Iteration   33(   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    1.07: real time    1.08
    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    1.62: real time    1.62

 eigenvalue-minimisations  :  5639
 total energy-change (2. order) : 0.4165980E-05  (-0.1300816E-05)
 number of electron     863.9999943 magnetization 
 augmentation part      122.8591575 magnetization 

 Broyden mixing:
  rms(total) = 0.74161E-03    rms(broyden)= 0.74154E-03
  rms(prec ) = 0.78880E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.4262
  2.2605  0.9082  1.2681  1.2681

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      3158.96111844
  Ewald energy   TEWEN  =    -49541.05354079
  -Hartree energ DENC   =    -17290.76367646
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      3631.59018426
  PAW double counting   =    101746.51784867  -101742.75631436
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -8039.79491296
  atomic energy  EATOM  =     67142.68628395
  ---------------------------------------------------
  free energy    TOTEN  =      -934.61300925 eV

  energy without entropy =     -934.61300925  energy(sigma->0) =     -934.61300925


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




----------------------------------------- Iteration   33(   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    0.90: 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  :  4748
 total energy-change (2. order) :-0.8460484E-07  (-0.1905841E-05)
 number of electron     863.9999943 magnetization 
 augmentation part      122.8591755 magnetization 

 Broyden mixing:
  rms(total) = 0.38870E-03    rms(broyden)= 0.38808E-03
  rms(prec ) = 0.41876E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.3543
  2.4101  1.1157  1.1157  1.0651  1.0651

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      3158.96111844
  Ewald energy   TEWEN  =    -49541.05354079
  -Hartree energ DENC   =    -17290.76389984
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      3631.59014307
  PAW double counting   =    101746.49110567  -101742.72929657
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -8039.79492327
  atomic energy  EATOM  =     67142.68628395
  ---------------------------------------------------
  free energy    TOTEN  =      -934.61300933 eV

  energy without entropy =     -934.61300933  energy(sigma->0) =     -934.61300933


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




----------------------------------------- Iteration   33(   7)  ---------------------------------------


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

 eigenvalue-minimisations  :  2981
 total energy-change (2. order) : 0.4010071E-06  (-0.2938536E-06)
 number of electron     863.9999943 magnetization 
 augmentation part      122.8591755 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      3158.96111844
  Ewald energy   TEWEN  =    -49541.05354079
  -Hartree energ DENC   =    -17290.76515944
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      3631.59020532
  PAW double counting   =    101746.49705161  -101742.73520415
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -8039.79376386
  atomic energy  EATOM  =     67142.68628395
  ---------------------------------------------------
  free energy    TOTEN  =      -934.61300893 eV

  energy without entropy =     -934.61300893  energy(sigma->0) =     -934.61300893


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




 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 -71.5200       2 -71.4687       3 -71.4962       4 -71.4961       5 -71.4687
       6 -71.5202       7 -71.4968       8 -71.4669       9 -71.4823      10 -71.4822
      11 -71.4671      12 -71.4969      13 -71.4957      14 -71.4550      15 -71.4962
      16 -71.4959      17 -71.4551      18 -71.4960      19 -71.4640      20 -71.4778
      21 -71.4869      22 -71.4865      23 -71.4778      24 -71.4641      25 -71.4914
      26 -71.4918      27 -71.5288      28 -71.5285      29 -71.4918      30 -71.4915
      31 -71.5155      32 -71.4924      33 -71.5260      34 -71.5257      35 -71.4925
      36 -71.5155      37 -71.7487      38 -71.7308      39 -71.6931      40 -71.6927
      41 -71.7307      42 -71.7485      43 -71.7411      44 -71.7312      45 -71.7061
      46 -71.7058      47 -71.7312      48 -71.7410      49 -71.7129      50 -71.7259
      51 -71.7090      52 -71.7087      53 -71.7259      54 -71.7128      55 -71.6995
      56 -71.6928      57 -71.6952      58 -71.6949      59 -71.6928      60 -71.6997
      61 -71.7471      62 -71.6967      63 -71.6921      64 -71.6920      65 -71.6968
      66 -71.7475      67 -71.7445      68 -71.6883      69 -71.6983      70 -71.6982
      71 -71.6883      72 -71.7451      73 -71.3343      74 -71.0876      75 -71.1466
      76 -71.1466      77 -71.0878      78 -71.3347      79 -44.6671      80 -44.5850
      81 -44.6254      82 -44.6253      83 -44.5849      84 -44.6675      85 -44.6930
      86 -44.6013      87 -44.6067      88 -44.6067      89 -44.6014      90 -44.6935
      91 -44.6189      92 -44.5872      93 -44.6238      94 -44.6237      95 -44.5872
      96 -44.6189      97 -44.7909      98 -44.9509      99 -44.8838     100 -44.9509
     101 -44.7910     102 -44.8837     103 -44.8356     104 -44.8630     105 -44.9007
     106 -44.9007     107 -44.8633     108 -44.8360     109 -86.5597     110 -86.5387
     111 -86.5383     112 -86.5380     113 -86.5386     114 -86.5600     115 -86.5729
     116 -86.5419     117 -86.5343     118 -86.5341     119 -86.5419     120 -86.5730
     121 -86.5720     122 -86.5397     123 -86.5470     124 -86.5468     125 -86.5397
     126 -86.5722     127 -35.7946     128 -35.7644     129 -36.2634     130 -36.2620
     131 -35.7640     132 -35.7940
 
 
 
 E-fermi :   2.0558     XC(G=0): -10.0062     alpha+bet :-11.5698


 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -36.0576      2.00000
      2     -36.0576      2.00000
      3     -36.0166      2.00000
      4     -36.0165      2.00000
      5     -35.9976      2.00000
      6     -35.9975      2.00000
      7     -35.9846      2.00000
      8     -35.9843      2.00000
      9     -35.9539      2.00000
     10     -35.9535      2.00000
     11     -35.9134      2.00000
     12     -35.9133      2.00000
     13     -35.8136      2.00000
     14     -35.8131      2.00000
     15     -35.7956      2.00000
     16     -35.7952      2.00000
     17     -35.7492      2.00000
     18     -35.7490      2.00000
     19     -35.7475      2.00000
     20     -35.7475      2.00000
     21     -35.7465      2.00000
     22     -35.7464      2.00000
     23     -35.7311      2.00000
     24     -35.7311      2.00000
     25     -35.7246      2.00000
     26     -35.7240      2.00000
     27     -35.7112      2.00000
     28     -35.7105      2.00000
     29     -35.7088      2.00000
     30     -35.7076      2.00000
     31     -18.3215      2.00000
     32     -18.2998      2.00000
     33     -18.2948      2.00000
     34     -18.2855      2.00000
     35     -18.2697      2.00000
     36     -18.2595      2.00000
     37     -18.2559      2.00000
     38     -18.2468      2.00000
     39     -18.2465      2.00000
     40     -18.2226      2.00000
     41     -18.2177      2.00000
     42     -18.1697      2.00000
     43     -18.1696      2.00000
     44     -18.1595      2.00000
     45     -18.1483      2.00000
     46     -18.1474      2.00000
     47     -18.0740      2.00000
     48     -18.0610      2.00000
     49     -17.5640      2.00000
     50     -17.4511      2.00000
     51     -17.4438      2.00000
     52     -17.3010      2.00000
     53     -17.2939      2.00000
     54     -17.2730      2.00000
     55     -17.2451      2.00000
     56     -17.2431      2.00000
     57     -17.2343      2.00000
     58     -17.2341      2.00000
     59     -17.2288      2.00000
     60     -17.2269      2.00000
     61     -17.2120      2.00000
     62     -17.1858      2.00000
     63     -17.1837      2.00000
     64     -17.1803      2.00000
     65     -17.1781      2.00000
     66     -17.1716      2.00000
     67     -17.1616      2.00000
     68     -17.1470      2.00000
     69     -17.1295      2.00000
     70     -17.1119      2.00000
     71     -17.1075      2.00000
     72     -17.1042      2.00000
     73     -17.0875      2.00000
     74     -17.0869      2.00000
     75     -17.0790      2.00000
     76     -17.0789      2.00000
     77     -17.0754      2.00000
     78     -17.0724      2.00000
     79     -17.0691      2.00000
     80     -17.0551      2.00000
     81     -17.0522      2.00000
     82     -17.0441      2.00000
     83     -17.0426      2.00000
     84     -17.0384      2.00000
     85     -17.0368      2.00000
     86     -17.0298      2.00000
     87     -17.0280      2.00000
     88     -17.0049      2.00000
     89     -16.9919      2.00000
     90     -16.9631      2.00000
     91     -16.9609      2.00000
     92     -16.9489      2.00000
     93     -16.9344      2.00000
     94     -16.9312      2.00000
     95     -16.9241      2.00000
     96     -16.9229      2.00000
     97     -16.9096      2.00000
     98     -16.8969      2.00000
     99     -16.8922      2.00000
    100     -16.8878      2.00000
    101     -16.8852      2.00000
    102     -16.8814      2.00000
    103     -16.8807      2.00000
    104     -16.8738      2.00000
    105     -16.8732      2.00000
    106     -16.8662      2.00000
    107     -16.8624      2.00000
    108     -16.8612      2.00000
    109     -16.8558      2.00000
    110     -16.8519      2.00000
    111     -16.8493      2.00000
    112     -16.8446      2.00000
    113     -16.8440      2.00000
    114     -16.8383      2.00000
    115     -16.8350      2.00000
    116     -16.8041      2.00000
    117     -16.8017      2.00000
    118     -16.7902      2.00000
    119     -16.7819      2.00000
    120     -16.7750      2.00000
    121     -16.7696      2.00000
    122     -16.7358      2.00000
    123     -16.7296      2.00000
    124     -16.7002      2.00000
    125     -16.6963      2.00000
    126     -16.6936      2.00000
    127     -16.6853      2.00000
    128     -16.6830      2.00000
    129     -16.6806      2.00000
    130     -16.6749      2.00000
    131     -16.6432      2.00000
    132     -16.6429      2.00000
    133     -16.6378      2.00000
    134     -16.6318      2.00000
    135     -16.6129      2.00000
    136     -16.6119      2.00000
    137     -16.5946      2.00000
    138     -16.5919      2.00000
    139     -15.5861      2.00000
    140     -15.4445      2.00000
    141     -15.4411      2.00000
    142     -15.4345      2.00000
    143     -15.4224      2.00000
    144     -15.3895      2.00000
    145     -15.3814      2.00000
    146     -15.3782      2.00000
    147     -15.3721      2.00000
    148     -15.3601      2.00000
    149     -15.3496      2.00000
    150     -15.3484      2.00000
    151     -15.3233      2.00000
    152     -15.3177      2.00000
    153     -15.3172      2.00000
    154     -15.3032      2.00000
    155     -15.2565      2.00000
    156     -15.2424      2.00000
    157     -15.2383      2.00000
    158     -15.2306      2.00000
    159     -15.2300      2.00000
    160     -15.2238      2.00000
    161     -15.2236      2.00000
    162     -15.2039      2.00000
    163     -15.2038      2.00000
    164     -15.1896      2.00000
    165     -15.1884      2.00000
    166     -15.1884      2.00000
    167     -15.1848      2.00000
    168     -15.1778      2.00000
    169     -15.1707      2.00000
    170     -15.1690      2.00000
    171     -15.1683      2.00000
    172     -15.1617      2.00000
    173     -15.1445      2.00000
    174     -15.1393      2.00000
    175     -15.1099      2.00000
    176     -15.1017      2.00000
    177     -15.0930      2.00000
    178     -15.0860      2.00000
    179     -15.0849      2.00000
    180     -15.0817      2.00000
    181     -15.0794      2.00000
    182     -15.0581      2.00000
    183     -15.0531      2.00000
    184     -15.0396      2.00000
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    406       1.4418      2.00000
    407       1.4673      2.00000
    408       1.4721      2.00000
    409       1.4826      2.00000
    410       1.4839      2.00000
    411       1.5066      2.00000
    412       1.5209      2.00000
    413       1.5492      2.00000
    414       1.5494      2.00000
    415       1.5495      2.00000
    416       1.5679      2.00000
    417       1.5680      2.00000
    418       1.5857      2.00000
    419       1.5938      2.00000
    420       1.6028      2.00000
    421       1.6107      2.00000
    422       1.6323      2.00000
    423       1.6363      2.00000
    424       1.6638      2.00000
    425       1.6672      2.00000
    426       1.7398      2.00000
    427       1.7737      2.00000
    428       1.7790      2.00000
    429       1.7967      2.00000
    430       1.8002      2.00000
    431       1.8056      2.00000
    432       1.8182      2.00000
    433       7.6102      0.00000
    434       8.1127      0.00000
    435       8.1283      0.00000
    436       8.1739      0.00000
    437       8.1988      0.00000
    438       8.4144      0.00000
    439       8.4483      0.00000
    440       8.4564      0.00000
    441       8.4702      0.00000
    442       8.4842      0.00000
    443       8.5198      0.00000
    444       8.5523      0.00000
    445       8.5543      0.00000
    446       8.6044      0.00000
    447       8.6330      0.00000
    448       8.6551      0.00000
    449       8.6726      0.00000
    450       8.7575      0.00000
    451       8.7724      0.00000
    452       8.7867      0.00000
    453       8.8315      0.00000
    454       8.8424      0.00000
    455       8.8786      0.00000
    456       8.8819      0.00000
    457       8.8951      0.00000
    458       8.9001      0.00000
    459       8.9136      0.00000
    460       8.9231      0.00000
    461       8.9347      0.00000
    462       8.9717      0.00000
    463       8.9794      0.00000
    464       8.9874      0.00000
    465       9.0233      0.00000
    466       9.0768      0.00000
    467       9.0815      0.00000
    468       9.0928      0.00000
    469       9.1296      0.00000
    470       9.1425      0.00000
    471       9.1465      0.00000
    472       9.1629      0.00000
    473       9.1656      0.00000
    474       9.1805      0.00000
    475       9.2152      0.00000
    476       9.2295      0.00000
    477       9.2354      0.00000
    478       9.2427      0.00000
    479       9.2553      0.00000
    480       9.2766      0.00000
    481       9.3019      0.00000
    482       9.3198      0.00000
    483       9.3200      0.00000
    484       9.3461      0.00000
    485       9.3610      0.00000
    486       9.3629      0.00000
    487       9.3677      0.00000
    488       9.3897      0.00000
    489       9.3909      0.00000
    490       9.3963      0.00000
    491       9.4060      0.00000
    492       9.4071      0.00000
    493       9.4270      0.00000
    494       9.4403      0.00000
    495       9.4492      0.00000
    496       9.4542      0.00000
    497       9.4545      0.00000
    498       9.4772      0.00000
    499       9.4798      0.00000
    500       9.4881      0.00000
    501       9.4917      0.00000
    502       9.5015      0.00000
    503       9.5174      0.00000
    504       9.5497      0.00000
    505       9.5624      0.00000
    506       9.5755      0.00000
    507       9.5894      0.00000
    508       9.6101      0.00000
    509       9.6402      0.00000
    510       9.6513      0.00000
    511       9.6747      0.00000
    512       9.6898      0.00000
    513       9.7008      0.00000
    514       9.7110      0.00000
    515       9.7490      0.00000
    516       9.7491      0.00000
    517       9.7576      0.00000
    518       9.7877      0.00000
    519       9.8105      0.00000
    520       9.8401      0.00000
    521       9.8427      0.00000
    522       9.8706      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
 12.378 -15.077   0.025  -0.065  -0.042  -0.032   0.082   0.053
-15.077  18.384  -0.032   0.083   0.053   0.040  -0.105  -0.067
  0.025  -0.032  -8.572   0.028   0.020  10.315  -0.037  -0.027
 -0.065   0.083   0.028  -8.647  -0.052  -0.037  10.415   0.070
 -0.042   0.053   0.020  -0.052  -8.599  -0.027   0.070  10.352
 -0.032   0.040  10.315  -0.037  -0.027 -12.264   0.051   0.036
  0.082  -0.105  -0.037  10.415   0.070   0.051 -12.399  -0.094
  0.053  -0.067  -0.027   0.070  10.352   0.036  -0.094 -12.314
 total augmentation occupancy for first ion, spin component:           1
  2.913   0.519  -0.094   0.247   0.161  -0.040   0.109   0.070
  0.519   0.137  -0.089   0.232   0.149  -0.022   0.060   0.039
 -0.094  -0.089   2.210  -0.041  -0.043   0.264  -0.039  -0.031
  0.247   0.232  -0.041   2.373   0.108  -0.039   0.376   0.078
  0.161   0.149  -0.043   0.108   2.255  -0.031   0.078   0.302
 -0.040  -0.022   0.264  -0.039  -0.031   0.036  -0.012  -0.009
  0.109   0.060  -0.039   0.376   0.078  -0.012   0.069   0.023
  0.070   0.039  -0.031   0.078   0.302  -0.009   0.023   0.048


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


    CHARGE:  cpu time    0.04: real time    0.05
    FORLOC:  cpu time    0.02: real time    0.01
    FORNL :  cpu time    0.44: real time    0.44
    STRESS:  cpu time    1.33: real time    1.33
    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  3158.96112  3158.96112  3158.96112
  Ewald  -16825.51891-16869.88428-15846.11857    28.63105     4.28004   -81.11467
  Hartree  5628.40371  5600.01862  6062.34559    13.98753     0.62262   -22.06803
  E(xc)   -4053.14704 -4053.30287 -4048.51648     0.08515    -0.02263    -0.28115
  Local   -2065.78671 -1997.00087 -3397.19240   -41.11417    -6.64400    85.92862
  n-local -2180.41348 -2180.90443 -2195.63843    -0.11782     0.48249    -0.33779
  augment  1164.05561  1164.29948  1164.05090    -0.01437     0.09533     1.09140
  Kinetic 15126.82086 15133.85052 15056.34326    -0.96709     1.08599    18.07743
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total     -46.62483   -43.96271   -45.76501     0.49027    -0.10017     1.29579
  in kB     -45.59317   -42.98995   -44.75237     0.47942    -0.09795     1.26712
  external pressure =      -44.45 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
 -----------------------------------------------------------------------------------------------
   0.869E+02 0.305E+00 0.101E+03   -.104E+03 0.997E+01 -.128E+03   0.171E+02 -.103E+02 0.266E+02   -.568E-03 -.231E-03 0.653E-03
   0.832E+02 -.217E+01 0.917E+02   -.984E+02 0.135E+02 -.119E+03   0.152E+02 -.113E+02 0.277E+02   0.103E-04 0.894E-05 0.833E-03
   0.930E+02 0.630E+01 0.112E+03   -.110E+03 0.315E+01 -.139E+03   0.173E+02 -.946E+01 0.270E+02   -.446E-03 -.434E-03 -.667E-03
   -.930E+02 -.629E+01 -.112E+03   0.110E+03 -.316E+01 0.139E+03   -.173E+02 0.946E+01 -.270E+02   0.474E-03 0.438E-03 0.649E-03
   -.832E+02 0.217E+01 -.917E+02   0.984E+02 -.135E+02 0.119E+03   -.152E+02 0.113E+02 -.277E+02   0.108E-04 0.182E-04 -.838E-03
   -.869E+02 -.309E+00 -.101E+03   0.104E+03 -.996E+01 0.128E+03   -.171E+02 0.103E+02 -.266E+02   0.591E-03 0.276E-03 -.578E-03
   -.443E+02 0.763E+02 0.999E+02   0.445E+02 -.960E+02 -.127E+03   -.173E+00 0.197E+02 0.274E+02   -.488E-03 0.212E-03 -.572E-03
   -.402E+02 0.753E+02 0.925E+02   0.385E+02 -.946E+02 -.120E+03   0.164E+01 0.193E+02 0.275E+02   -.387E-05 -.105E-03 0.813E-03
   -.514E+02 0.789E+02 0.110E+03   0.529E+02 -.991E+02 -.137E+03   -.155E+01 0.202E+02 0.267E+02   -.655E-03 0.305E-03 -.807E-03
   0.514E+02 -.789E+02 -.110E+03   -.529E+02 0.991E+02 0.137E+03   0.155E+01 -.202E+02 -.267E+02   0.630E-03 -.287E-03 0.799E-03
   0.402E+02 -.753E+02 -.926E+02   -.385E+02 0.946E+02 0.120E+03   -.163E+01 -.193E+02 -.275E+02   -.227E-04 0.110E-03 -.820E-03
   0.443E+02 -.763E+02 -.999E+02   -.445E+02 0.960E+02 0.127E+03   0.177E+00 -.197E+02 -.274E+02   0.449E-03 -.220E-03 0.647E-03
   -.416E+02 -.784E+02 0.999E+02   0.587E+02 0.876E+02 -.128E+03   -.171E+02 -.924E+01 0.276E+02   0.549E-04 0.212E-03 0.300E-03
   -.427E+02 -.719E+02 0.930E+02   0.599E+02 0.798E+02 -.121E+03   -.171E+02 -.789E+01 0.278E+02   0.319E-03 -.674E-04 0.102E-02
   -.414E+02 -.835E+02 0.112E+03   0.582E+02 0.939E+02 -.139E+03   -.168E+02 -.105E+02 0.271E+02   0.185E-03 -.231E-03 -.553E-03
   0.414E+02 0.834E+02 -.112E+03   -.582E+02 -.939E+02 0.139E+03   0.168E+02 0.105E+02 -.271E+02   -.186E-03 0.205E-03 0.545E-03
   0.427E+02 0.719E+02 -.930E+02   -.599E+02 -.798E+02 0.121E+03   0.171E+02 0.789E+01 -.278E+02   -.319E-03 0.359E-04 -.103E-02
   0.416E+02 0.784E+02 -.999E+02   -.587E+02 -.876E+02 0.128E+03   0.171E+02 0.924E+01 -.276E+02   -.316E-04 -.253E-03 -.226E-03
   -.869E+02 -.677E+00 0.972E+02   0.103E+03 -.967E+01 -.124E+03   -.165E+02 0.103E+02 0.273E+02   -.115E-03 -.976E-04 -.107E-03
   -.105E+03 -.717E+01 0.106E+03   0.124E+03 -.132E+01 -.132E+03   -.187E+02 0.849E+01 0.265E+02   -.931E-04 -.593E-04 -.384E-03
   -.889E+02 -.543E+01 0.106E+03   0.105E+03 -.468E+01 -.133E+03   -.164E+02 0.101E+02 0.273E+02   -.728E-03 -.586E-03 0.221E-03
   0.889E+02 0.543E+01 -.106E+03   -.105E+03 0.468E+01 0.133E+03   0.164E+02 -.101E+02 -.273E+02   0.765E-03 0.609E-03 -.204E-03
   0.105E+03 0.717E+01 -.106E+03   -.124E+03 0.132E+01 0.132E+03   0.187E+02 -.848E+01 -.265E+02   0.113E-03 0.108E-03 0.280E-03
   0.869E+02 0.683E+00 -.972E+02   -.103E+03 0.966E+01 0.125E+03   0.165E+02 -.103E+02 -.273E+02   0.138E-03 0.105E-03 0.140E-03
   0.448E+02 -.755E+02 0.923E+02   -.433E+02 0.947E+02 -.119E+03   -.149E+01 -.192E+02 0.272E+02   0.626E-04 0.529E-03 -.361E-03
   0.588E+02 -.852E+02 0.106E+03   -.598E+02 0.105E+03 -.132E+03   0.951E+00 -.199E+02 0.268E+02   0.117E-04 0.128E-03 -.120E-03
   0.461E+02 -.779E+02 0.108E+03   -.466E+02 0.975E+02 -.135E+03   0.526E+00 -.196E+02 0.272E+02   -.416E-03 0.254E-03 0.367E-03
   -.461E+02 0.779E+02 -.108E+03   0.466E+02 -.975E+02 0.135E+03   -.523E+00 0.196E+02 -.272E+02   0.387E-03 -.236E-03 -.358E-03
   -.588E+02 0.852E+02 -.106E+03   0.598E+02 -.105E+03 0.132E+03   -.954E+00 0.199E+02 -.268E+02   -.536E-04 -.142E-03 0.191E-04
   -.448E+02 0.755E+02 -.923E+02   0.433E+02 -.947E+02 0.119E+03   0.149E+01 0.192E+02 -.272E+02   -.783E-04 -.509E-03 0.378E-03
   0.445E+02 0.758E+02 0.896E+02   -.623E+02 -.847E+02 -.116E+03   0.177E+02 0.889E+01 0.266E+02   0.356E-03 0.802E-04 -.143E-03
   0.456E+02 0.952E+02 0.105E+03   -.626E+02 -.107E+03 -.131E+03   0.170E+02 0.114E+02 0.264E+02   0.323E-04 -.167E-03 -.213E-03
   0.417E+02 0.826E+02 0.108E+03   -.585E+02 -.933E+02 -.135E+03   0.168E+02 0.107E+02 0.269E+02   -.270E-03 -.437E-03 0.887E-03
   -.417E+02 -.826E+02 -.108E+03   0.585E+02 0.933E+02 0.135E+03   -.168E+02 -.107E+02 -.269E+02   0.271E-03 0.398E-03 -.865E-03
   -.456E+02 -.952E+02 -.105E+03   0.626E+02 0.107E+03 0.131E+03   -.170E+02 -.114E+02 -.264E+02   0.227E-05 0.137E-03 0.111E-03
   -.445E+02 -.758E+02 -.896E+02   0.622E+02 0.847E+02 0.116E+03   -.177E+02 -.889E+01 -.266E+02   -.373E-03 -.113E-03 0.151E-03
   -.597E+02 -.295E+02 -.184E+01   0.849E+02 0.496E+02 0.191E+01   -.252E+02 -.201E+02 -.581E-01   0.110E-03 0.387E-03 -.393E-03
   -.645E+02 -.219E+02 -.504E+01   0.904E+02 0.407E+02 0.447E+01   -.259E+02 -.188E+02 0.573E+00   -.222E-04 0.141E-04 0.872E-03
   -.642E+02 -.276E+02 0.534E+01   0.899E+02 0.474E+02 -.485E+01   -.256E+02 -.198E+02 -.482E+00   0.310E-03 0.194E-03 -.405E-03
   0.642E+02 0.276E+02 -.536E+01   -.899E+02 -.474E+02 0.488E+01   0.256E+02 0.198E+02 0.479E+00   -.267E-03 -.162E-03 0.410E-03
   0.645E+02 0.218E+02 0.506E+01   -.904E+02 -.407E+02 -.449E+01   0.259E+02 0.188E+02 -.571E+00   0.468E-04 -.116E-04 -.957E-03
   0.597E+02 0.295E+02 0.184E+01   -.849E+02 -.496E+02 -.190E+01   0.252E+02 0.201E+02 0.583E-01   -.643E-04 -.361E-03 0.467E-03
   0.557E+02 -.456E+02 -.465E+01   -.856E+02 0.578E+02 0.496E+01   0.299E+02 -.121E+02 -.324E+00   -.419E-03 0.474E-03 -.951E-03
   0.507E+02 -.462E+02 -.968E+01   -.799E+02 0.591E+02 0.967E+01   0.292E+02 -.129E+02 0.847E-02   0.131E-03 0.121E-03 0.634E-03
   0.554E+02 -.400E+02 0.805E+01   -.852E+02 0.527E+02 -.769E+01   0.298E+02 -.127E+02 -.371E+00   -.314E-03 0.114E-03 -.576E-03
   -.554E+02 0.400E+02 -.807E+01   0.852E+02 -.527E+02 0.770E+01   -.298E+02 0.127E+02 0.371E+00   0.269E-03 -.825E-04 0.597E-03
   -.507E+02 0.463E+02 0.971E+01   0.799E+02 -.591E+02 -.969E+01   -.292E+02 0.129E+02 -.640E-02   -.153E-03 -.105E-03 -.724E-03
   -.557E+02 0.456E+02 0.465E+01   0.856E+02 -.578E+02 -.496E+01   -.299E+02 0.121E+02 0.322E+00   0.378E-03 -.452E-03 0.102E-02
   0.640E+01 0.662E+02 -.762E+00   -.294E+01 -.983E+02 0.660E+00   -.344E+01 0.321E+02 0.109E+00   0.361E-05 0.359E-03 -.269E-03
   0.124E+02 0.663E+02 -.526E+01   -.888E+01 -.980E+02 0.458E+01   -.355E+01 0.317E+02 0.682E+00   0.863E-04 0.260E-03 0.695E-03
   0.114E+02 0.679E+02 0.105E+02   -.749E+01 -.999E+02 -.109E+02   -.386E+01 0.320E+02 0.374E+00   -.452E-04 0.276E-03 0.282E-03
   -.113E+02 -.679E+02 -.105E+02   0.748E+01 0.100E+03 0.109E+02   0.386E+01 -.320E+02 -.372E+00   0.540E-04 -.300E-03 -.271E-03
   -.124E+02 -.663E+02 0.526E+01   0.888E+01 0.980E+02 -.459E+01   0.355E+01 -.317E+02 -.681E+00   -.875E-04 -.284E-03 -.778E-03
   -.640E+01 -.662E+02 0.751E+00   0.295E+01 0.983E+02 -.651E+00   0.344E+01 -.321E+02 -.109E+00   0.106E-04 -.426E-03 0.348E-03
   -.888E+02 0.148E+02 0.154E+01   0.117E+03 -.390E+00 -.212E+01   -.286E+02 -.144E+02 0.568E+00   -.186E-03 -.130E-03 -.135E-02
   -.869E+02 0.122E+02 -.147E+02   0.116E+03 0.246E+01 0.167E+02   -.286E+02 -.147E+02 -.205E+01   -.142E-03 0.131E-03 0.564E-03
   -.848E+02 0.121E+02 0.103E+02   0.113E+03 0.283E+01 -.108E+02   -.283E+02 -.149E+02 0.493E+00   -.173E-03 0.232E-04 -.670E-03
   0.848E+02 -.120E+02 -.102E+02   -.113E+03 -.284E+01 0.108E+02   0.283E+02 0.149E+02 -.488E+00   0.158E-03 -.432E-04 0.685E-03
   0.869E+02 -.122E+02 0.147E+02   -.116E+03 -.245E+01 -.167E+02   0.286E+02 0.147E+02 0.204E+01   0.114E-03 -.957E-04 -.636E-03
   0.889E+02 -.148E+02 -.158E+01   -.117E+03 0.405E+00 0.216E+01   0.286E+02 0.144E+02 -.578E+00   0.151E-03 0.153E-03 0.140E-02
   0.350E+02 -.740E+02 -.423E+01   -.624E+02 0.903E+02 0.442E+01   0.274E+02 -.162E+02 -.182E+00   0.154E-03 -.942E-04 0.100E-03
   0.335E+02 -.832E+02 -.868E+01   -.605E+02 0.101E+03 0.969E+01   0.270E+02 -.176E+02 -.101E+01   -.883E-04 -.799E-04 0.774E-03
   0.313E+02 -.793E+02 0.147E+02   -.586E+02 0.962E+02 -.161E+02   0.272E+02 -.169E+02 0.146E+01   0.293E-04 0.969E-04 0.302E-03
   -.313E+02 0.793E+02 -.147E+02   0.586E+02 -.962E+02 0.161E+02   -.272E+02 0.169E+02 -.146E+01   -.142E-04 -.112E-03 -.299E-03
   -.335E+02 0.832E+02 0.869E+01   0.605E+02 -.101E+03 -.971E+01   -.270E+02 0.176E+02 0.101E+01   0.729E-04 0.431E-04 -.843E-03
   -.350E+02 0.740E+02 0.424E+01   0.624E+02 -.902E+02 -.443E+01   -.274E+02 0.162E+02 0.184E+00   -.161E-03 0.453E-04 -.453E-04
   0.459E+02 0.657E+02 -.557E+01   -.466E+02 -.975E+02 0.641E+01   0.610E+00 0.318E+02 -.852E+00   0.135E-03 0.198E-04 -.765E-03
   0.540E+02 0.715E+02 -.151E+02   -.556E+02 -.104E+03 0.169E+02   0.160E+01 0.322E+02 -.183E+01   0.638E-04 -.216E-03 0.756E-03
   0.544E+02 0.692E+02 0.644E+01   -.557E+02 -.101E+03 -.662E+01   0.134E+01 0.321E+02 0.171E+00   0.357E-03 -.701E-04 -.379E-03
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   -.179E+01 -.477E+00 0.359E+02   0.251E+01 0.716E+00 -.682E+02   -.722E+00 -.244E+00 0.323E+02   -.229E-03 -.134E-03 0.103E-03
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   -.827E+01 -.113E+03 -.702E+01   0.691E+01 0.111E+03 0.736E+01   0.136E+01 0.151E+01 -.343E+00   -.176E-03 0.385E-03 -.879E-03
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   0.521E+01 0.307E+01 -.449E+02   -.509E+01 -.317E+01 0.450E+02   -.135E+00 0.834E-01 -.153E+00   -.315E-04 -.238E-03 0.755E-03
   -.520E+01 -.307E+01 0.449E+02   0.508E+01 0.317E+01 -.450E+02   0.134E+00 -.829E-01 0.152E+00   0.396E-04 0.239E-03 -.614E-03
   -.296E+01 -.231E+01 0.493E+02   0.294E+01 0.231E+01 -.493E+02   0.345E-01 0.806E-02 -.285E-01   -.174E-04 0.165E-03 0.959E-05
   0.717E+01 0.322E+01 0.586E+02   -.699E+01 -.311E+01 -.589E+02   -.182E+00 -.961E-01 0.330E+00   0.351E-03 0.461E-03 0.102E-02
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   0.202E+02 0.237E+01 -.662E+02   -.231E+02 -.277E+01 0.734E+02   0.292E+01 0.430E+00 -.721E+01   -.462E-04 0.209E-04 0.624E-04
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   0.113E+01 0.135E+00 -.722E+02   -.130E+01 -.191E+00 0.800E+02   0.173E+00 0.515E-01 -.785E+01   -.157E-04 -.216E-04 0.670E-04
 -----------------------------------------------------------------------------------------------
   0.331E-01 0.961E-03 0.110E-01   0.141E-12 0.254E-12 0.128E-12   -.330E-01 0.209E-03 -.102E-01   0.927E-04 0.151E-04 -.338E-04
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      2.84486      0.71421      0.48276         0.001159     -0.011345      0.028855
      2.95752      0.75188      7.35184        -0.004589     -0.000496     -0.000547
      2.85041      0.69062     14.30854        -0.005755     -0.010406      0.009396
      1.92688      7.58171      6.42615         0.006287      0.010090     -0.009202
      1.82034      7.52070     13.38266         0.004952      0.000135      0.001595
      1.93280      7.55833     20.25167        -0.001443      0.011160     -0.029203
      7.53425      2.12925      0.46653        -0.014619     -0.004407     -0.004904
      7.44384      2.16357      7.36862        -0.001318      0.001750     -0.005141
      7.58332      2.10775     14.31911        -0.013402      0.003772      0.006640
     -2.80567      6.16474      6.41549         0.013339     -0.003375     -0.005970
     -2.66620      6.10887     13.36591         0.001294     -0.001205      0.006138
     -2.75706      6.14321     20.26803         0.015124      0.004712      0.004699
      3.93955      5.39860      0.45751        -0.003324      0.005590     -0.004509
      3.93443      5.34569      7.36284         0.004991     -0.001929     -0.004042
      3.93856      5.46051     14.30235        -0.001235     -0.009313     -0.003111
      0.83912      2.81177      6.43213         0.000925      0.009287      0.003236
      0.84325      2.92671     13.37176        -0.005275      0.001790      0.004436
      0.83775      2.87384     20.27700         0.003166     -0.005433      0.004758
      1.87804      7.55917      3.91944        -0.002607     -0.005442      0.005206
      1.99862      7.63218     10.89014        -0.003948     -0.003260     -0.001340
      1.88302      7.55592     17.74551        -0.018303      0.007262      0.014803
      2.89400      0.71628      2.98888         0.017970     -0.007531     -0.014446
      2.77894      0.64017      9.84437         0.004379      0.003065      0.000796
      2.89961      0.71330     16.81524         0.002731      0.005330     -0.005335
     -2.67415      6.09790      3.91883        -0.004320      0.010698     -0.008084
     -2.77346      6.15851     10.86709        -0.003025      0.004851      0.003865
     -2.76624      6.15559     17.76426         0.012804      0.023179     -0.013707
      7.54345      2.11696      2.97032        -0.012607     -0.022618      0.013189
      7.55137      2.11389      9.86744         0.003037     -0.004482     -0.003836
      7.45156      2.17454     16.81577         0.004558     -0.010069      0.006995
      0.81104      2.88340      3.93403         0.015742      0.006489      0.002070
      0.81999      2.75658     10.87513         0.001510     -0.001295      0.000090
      0.82152      2.78789     17.77307         0.011314     -0.004829     -0.003166
      3.95593      5.48446      2.96148        -0.011745      0.004718      0.002753
      3.95773      5.51598      9.85946        -0.001842      0.001140     -0.000451
      3.96641      5.38889     16.80045        -0.016165     -0.006752     -0.002617
     -0.85892      4.04118      1.72708         0.016025      0.004664      0.005593
     -0.83852      4.01931      8.62026        -0.002466      0.001219      0.002960
     -0.85514      4.04721     15.56723         0.013937      0.000295      0.006766
      5.63273      4.22526      5.16746        -0.013844     -0.000139     -0.006693
      5.61629      4.25313     12.11421         0.002478     -0.001225     -0.002889
      5.63629      4.23121     19.00742        -0.014950     -0.003630     -0.005712
      1.70677      5.50333      1.73244        -0.009477      0.012621     -0.016474
      1.71042      5.53489      8.64277         0.007170      0.000232     -0.007078
      1.71223      5.51409     15.56668        -0.008207     -0.004178     -0.006300
      3.06533      2.75824      5.16767         0.007492      0.004678      0.006493
      3.06726      2.73744     12.09183        -0.007267     -0.000153      0.007265
      3.07061      2.76923     19.00219         0.008885     -0.012416      0.016251
     -0.88960      6.98729      1.71879         0.015820      0.028203      0.007398
     -0.87314      6.98368      8.60722        -0.000192      0.004637      0.003483
     -0.85775      6.99427     15.55242         0.003838      0.012905      0.000779
      5.63524      1.27814      5.18216        -0.003524     -0.012671     -0.000714
      5.65079      1.28874     12.12727        -0.000016     -0.004526     -0.003347
      5.66708      1.28517     19.01569        -0.015471     -0.030180     -0.007606
      5.03078      1.01141      1.69904        -0.032572     -0.010149     -0.009329
      5.02459      1.01648      8.73475        -0.001203      0.001668     -0.004388
      5.02756      1.03525     15.52855        -0.013180      0.002823     -0.016293
     -0.25006      7.23718      5.20585         0.012771     -0.003135      0.016265
     -0.24686      7.25591     11.99999         0.000821     -0.001971      0.004276
     -0.25344      7.26108     19.03588         0.032623      0.009938      0.008924
      6.14290      3.79776      1.73084        -0.006012      0.033260      0.006884
      6.15164      3.85300      8.69143         0.000752      0.001910      0.002655
      6.14330      3.83142     15.47913         0.003858      0.018850      0.023410
     -1.36573      4.44107      5.25543        -0.003157     -0.018964     -0.023459
     -1.37388      4.41944     12.04323        -0.000098     -0.002281     -0.002601
     -1.36556      4.47486     19.00366         0.006751     -0.033515     -0.007020
      3.17550      3.40537      1.77138         0.000581      0.014813     -0.009271
      3.14359      3.40515      8.73149         0.002748     -0.000356      0.001477
      3.15545      3.39627     15.52686         0.005437     -0.006988     -0.008711
      1.62209      4.87604      5.20756        -0.005679      0.007178      0.008601
      1.63417      4.86728     12.00323        -0.002820      0.001198     -0.001444
      1.60178      4.86707     18.96316        -0.000758     -0.014477      0.009311
      0.04667      0.00512      1.62601         0.019977     -0.023008      0.000706
      9.54683      0.00327      8.26687         0.000122      0.000880     -0.001127
     -4.77926      8.26986     15.79269        -0.001638     -0.005403     -0.001468
      0.00451      0.00252      4.94205         0.001766      0.005606      0.002902
     -4.76919      8.26922     12.46759         0.000042     -0.001030      0.000732
     -0.04572     -0.00511     19.10849        -0.018755      0.023222     -0.002985
      1.20537      2.13709      1.77483         0.004403      0.008448      0.005069
      1.18252      2.04453      8.64691         0.005590     -0.003420      0.000752
      1.19080      2.07263     15.54147         0.003766     -0.005909      0.003626
      3.58666      6.19975      5.19312        -0.003652      0.005805     -0.003732
      3.59513      6.22794     12.08768        -0.005545      0.003350     -0.000955
      3.57201      6.13501     18.95958        -0.004268     -0.008410     -0.004960
      7.18322     -0.00661      1.73398         0.010462      0.003083     -0.001939
      7.18660      0.00657      8.64910         0.001641     -0.002722      0.009303
      7.15632     -0.00009     15.54299        -0.008464     -0.003531      0.005494
      2.39728      0.00016      5.19158         0.008485      0.003576     -0.005606
     -2.40888      8.26585     12.08547        -0.001722      0.002755     -0.009421
      2.37006      0.00662     19.00069        -0.010539     -0.002930      0.002101
     -3.55961      6.14727      1.75948        -0.004097      0.021792     -0.004035
      5.95133      6.23251      8.64619         0.005284     -0.002097     -0.007760
     -3.57501      6.19724     15.53767        -0.001871      0.002443     -0.010537
      8.35249      2.07524      5.19688         0.001829     -0.002473      0.010420
     -1.17359      2.03999     12.08837        -0.005441      0.002029      0.007761
     -1.21526      2.12542     18.97507         0.003995     -0.022198      0.004196
      0.02580      5.51907      6.92713        -0.008725     -0.006959      0.005520
      0.01687      5.51408     13.81194        -0.006330      0.007058     -0.000949
      0.01355      5.51489      0.00971        -0.016858      0.003019      0.008404
      4.76070      2.75828      6.92265         0.006476     -0.007006      0.000781
      4.75190      2.75341     13.80740         0.008807      0.007049     -0.005801
      4.76382      2.75749     20.72488         0.016923     -0.003088     -0.008321
      4.77967      2.72175      3.47268        -0.000682     -0.013719      0.001294
      4.80158      2.76523     10.40384        -0.008178     -0.004148      0.000545
      4.80031      2.75386     17.27407        -0.018161     -0.014776     -0.002445
     -0.02290      5.51845      3.46043         0.018111      0.015049      0.002751
     -0.02384      5.50720     10.33072         0.008082      0.004136     -0.000479
     -0.00207      5.55093     17.26188         0.000636      0.013616     -0.001234
      3.66481      0.24937      1.72189        -0.001538      0.003677      0.007068
      3.66979      0.24481      8.63574         0.005603     -0.006483      0.005470
      3.67494      0.25220     15.55183        -0.013248      0.009848     -0.005617
      1.10256      8.02022      5.18276         0.012461     -0.009271      0.005453
      1.10792      8.02762     12.09882        -0.005684      0.007135     -0.005967
      1.11256      8.02302     19.01266         0.001615     -0.001560     -0.006946
      7.51018      3.04032      1.72162        -0.008775     -0.004197     -0.001344
      7.49606      3.05919      8.63508         0.004701      0.006590      0.005213
      7.50187      3.06202     15.54096         0.005864      0.000406     -0.004559
     -2.72428      5.21048      5.19365        -0.007280     -0.001930      0.005016
     -2.71829      5.21325     12.09947        -0.005297     -0.007039     -0.005885
     -2.73286      5.23220     19.01291         0.006734      0.003009      0.002039
      3.16143      4.96850      1.73054        -0.001993      0.002316     -0.018019
      3.15354      4.96526      8.64946        -0.003928      0.003074      0.000329
      3.15681      4.95791     15.54647         0.000541     -0.000156     -0.006024
      1.62072      3.31440      5.18793         0.000783      0.000300      0.007136
      1.62418      3.30718     12.08519         0.004447     -0.003777     -0.000837
      1.61591      3.30394     19.00401         0.003690     -0.003164      0.018394
      0.02581      0.00922      3.96239        -0.003131      0.004992     -0.007288
     -4.76588      8.26697     13.44571        -0.002771      0.001459      0.000396
      9.14483     -0.06018     20.01462        -0.023382      0.031662      0.019523
      0.40696      0.05994      0.71928         0.022375     -0.031477     -0.017341
      9.54357      0.00551      7.28874         0.002663     -0.001435     -0.000051
     -4.80071      8.26317     16.77238         0.003223     -0.005032      0.005865
 -----------------------------------------------------------------------------------
    total drift:                                0.000202      0.001186      0.000768


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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -934.61300893 eV

  energy  without entropy=     -934.61300893  energy(sigma->0) =     -934.61300893
 
 d Force = 0.1174566E-02[ 0.956E-03, 0.139E-02]  d Energy = 0.1181113E-02-0.655E-05
 d Force = 0.1853253E-01[ 0.168E-01, 0.203E-01]  d Ewald  = 0.1853447E-01-0.194E-05


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


    POTLOK:  cpu time    0.04: real time    0.04


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


 stress matrix after NEB project (eV)
    -46.62483      0.49027      1.29579
      0.49027    -43.96271     -0.10017
      1.29579     -0.10017    -45.76501
  FORCES: max atom, RMS     0.043935    0.016490
  FORCE total and by dimension    0.189452    0.033515
  Stress total and by dimension   78.771125   46.624834
 Conjugate gradient step on ions:
 trial-energy change:   -0.001181  1 .order   -0.001175   -0.001393   -0.000956
  (g-gl).g = 0.132E-02      g.g   = 0.150E-02  gl.gl    = 0.147E-02
 g(Force)  = 0.150E-02   g(Stress)= 0.000E+00 ortho     = 0.299E-03
 gamma     =   0.89556
 trial     =   0.78930
 opt step  =   2.17136  (harmonic =   2.51254) maximal distance =0.00379332
 next E    =  -934.613881   (d E  =  -0.00205)


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


    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   :      61326.74 KBytes
  max/ min on nodes  :       5748.76       4784.79

    ORTHCH:  cpu time    0.24: real time    0.25
     LOOP+:  cpu time   12.28: real time   12.34


----------------------------------------- Iteration   34(   1)  ---------------------------------------


    POTLOK:  cpu time    0.03: real time    0.03
    SETDIJ:  cpu time    0.01: real time    0.01
     EDDAV:  cpu time    1.74: real time    1.74
       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    1.82: real time    1.83

 eigenvalue-minimisations  :  4176
 total energy-change (2. order) : 0.1110197E-02  (-0.9486776E-01)
 number of electron     863.9999948 magnetization 
 augmentation part      122.8593044 magnetization 

 Broyden mixing:
  rms(total) = 0.25931E-01    rms(broyden)= 0.25844E-01
  rms(prec ) = 0.26359E-01
  weight for this iteration     100.00

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      3158.96111844
  Ewald energy   TEWEN  =    -49541.07744338
  -Hartree energ DENC   =    -17290.80431860
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      3631.58697952
  PAW double counting   =    101746.51459971  -101742.75261734
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -8039.72650144
  atomic energy  EATOM  =     67142.68628395
  ---------------------------------------------------
  free energy    TOTEN  =      -934.61189914 eV

  energy without entropy =     -934.61189914  energy(sigma->0) =     -934.61189914


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




----------------------------------------- Iteration   34(   2)  ---------------------------------------


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

 eigenvalue-minimisations  :  4176
 total energy-change (2. order) :-0.2381526E-02  (-0.2822796E-02)
 number of electron     863.9999948 magnetization 
 augmentation part      122.8592994 magnetization 

 Broyden mixing:
  rms(total) = 0.91984E-02    rms(broyden)= 0.91662E-02
  rms(prec ) = 0.96394E-02
  weight for this iteration     100.00

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

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      3158.96111844
  Ewald energy   TEWEN  =    -49541.07744338
  -Hartree energ DENC   =    -17290.80059471
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      3631.58484583
  PAW double counting   =    101745.88246582  -101742.12212120
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -8039.72883541
  atomic energy  EATOM  =     67142.68628395
  ---------------------------------------------------
  free energy    TOTEN  =      -934.61428066 eV

  energy without entropy =     -934.61428066  energy(sigma->0) =     -934.61428066


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




----------------------------------------- Iteration   34(   3)  ---------------------------------------


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

 eigenvalue-minimisations  :  5201
 total energy-change (2. order) : 0.2031461E-03  (-0.9632218E-04)
 number of electron     863.9999948 magnetization 
 augmentation part      122.8591629 magnetization 

 Broyden mixing:
  rms(total) = 0.56946E-02    rms(broyden)= 0.56898E-02
  rms(prec ) = 0.60053E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.6284
  1.0600  2.1969

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      3158.96111844
  Ewald energy   TEWEN  =    -49541.07744338
  -Hartree energ DENC   =    -17290.82604818
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      3631.58557041
  PAW double counting   =    101745.27951237  -101741.51930249
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -8039.70376863
  atomic energy  EATOM  =     67142.68628395
  ---------------------------------------------------
  free energy    TOTEN  =      -934.61407752 eV

  energy without entropy =     -934.61407752  energy(sigma->0) =     -934.61407752


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




----------------------------------------- Iteration   34(   4)  ---------------------------------------


    POTLOK:  cpu time    0.03: real time    0.03
    SETDIJ:  cpu time    0.01: real time    0.01
    EDDIAG:  cpu time    0.34: real time    0.34
  RMM-DIIS:  cpu time    0.79: real time    0.80
    ORTHCH:  cpu time    0.12: real time    0.12
       DOS:  cpu time    0.00: real time    0.00
    CHARGE:  cpu time    0.04: real time    0.04
    MIXING:  cpu time    0.00: real time    0.00
    --------------------------------------------
      LOOP:  cpu time    1.34: real time    1.34

 eigenvalue-minimisations  :  4475
 total energy-change (2. order) : 0.4363716E-04  (-0.5526411E-04)
 number of electron     863.9999948 magnetization 
 augmentation part      122.8589837 magnetization 

 Broyden mixing:
  rms(total) = 0.21407E-02    rms(broyden)= 0.21385E-02
  rms(prec ) = 0.22775E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.2930
  2.1894  0.9999  0.6897

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      3158.96111844
  Ewald energy   TEWEN  =    -49541.07744338
  -Hartree energ DENC   =    -17290.85921062
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      3631.58661116
  PAW double counting   =    101744.41886358  -101740.65778486
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -8039.67247214
  atomic energy  EATOM  =     67142.68628395
  ---------------------------------------------------
  free energy    TOTEN  =      -934.61403388 eV

  energy without entropy =     -934.61403388  energy(sigma->0) =     -934.61403388


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




----------------------------------------- Iteration   34(   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    1.19: real time    1.19
    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    1.73: real time    1.74

 eigenvalue-minimisations  :  6603
 total energy-change (2. order) : 0.1273569E-04  (-0.3872500E-05)
 number of electron     863.9999948 magnetization 
 augmentation part      122.8589375 magnetization 

 Broyden mixing:
  rms(total) = 0.12926E-02    rms(broyden)= 0.12925E-02
  rms(prec ) = 0.13756E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.4265
  2.2661  0.9106  1.2645  1.2645

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      3158.96111844
  Ewald energy   TEWEN  =    -49541.07744338
  -Hartree energ DENC   =    -17290.85778794
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      3631.58643476
  PAW double counting   =    101744.38323433  -101740.62190162
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -8039.67395969
  atomic energy  EATOM  =     67142.68628395
  ---------------------------------------------------
  free energy    TOTEN  =      -934.61402114 eV

  energy without entropy =     -934.61402114  energy(sigma->0) =     -934.61402114


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




----------------------------------------- Iteration   34(   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    0.96: real time    0.96
    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    1.50: real time    1.51

 eigenvalue-minimisations  :  5369
 total energy-change (2. order) :-0.1590379E-06  (-0.5582814E-05)
 number of electron     863.9999948 magnetization 
 augmentation part      122.8589773 magnetization 

 Broyden mixing:
  rms(total) = 0.66942E-03    rms(broyden)= 0.66834E-03
  rms(prec ) = 0.72192E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.3535
  2.4018  1.1250  1.1250  1.0578  1.0578

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      3158.96111844
  Ewald energy   TEWEN  =    -49541.07744338
  -Hartree energ DENC   =    -17290.85727720
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      3631.58628166
  PAW double counting   =    101744.31003137  -101740.54776558
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -8039.67525056
  atomic energy  EATOM  =     67142.68628395
  ---------------------------------------------------
  free energy    TOTEN  =      -934.61402130 eV

  energy without entropy =     -934.61402130  energy(sigma->0) =     -934.61402130


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




----------------------------------------- Iteration   34(   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    0.90: 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  :  4806
 total energy-change (2. order) : 0.1122084E-05  (-0.9251818E-06)
 number of electron     863.9999948 magnetization 
 augmentation part      122.8589616 magnetization 

 Broyden mixing:
  rms(total) = 0.22109E-03    rms(broyden)= 0.22096E-03
  rms(prec ) = 0.24048E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.4369
  2.6673  1.9050  1.0469  1.0469  0.9776  0.9776

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      3158.96111844
  Ewald energy   TEWEN  =    -49541.07744338
  -Hartree energ DENC   =    -17290.85978585
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      3631.58641474
  PAW double counting   =    101744.32231777  -101740.56000781
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -8039.67291804
  atomic energy  EATOM  =     67142.68628395
  ---------------------------------------------------
  free energy    TOTEN  =      -934.61402018 eV

  energy without entropy =     -934.61402018  energy(sigma->0) =     -934.61402018


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




----------------------------------------- Iteration   34(   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    0.50: real time    0.50
    ORTHCH:  cpu time    0.12: real time    0.12
       DOS:  cpu time    0.00: real time    0.00
    --------------------------------------------
      LOOP:  cpu time    1.00: real time    1.00

 eigenvalue-minimisations  :  2554
 total energy-change (2. order) : 0.5126640E-07  (-0.1042284E-06)
 number of electron     863.9999948 magnetization 
 augmentation part      122.8589616 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      3158.96111844
  Ewald energy   TEWEN  =    -49541.07744338
  -Hartree energ DENC   =    -17290.86222003
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      3631.58652489
  PAW double counting   =    101744.35180529  -101740.58915194
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -8039.67093735
  atomic energy  EATOM  =     67142.68628395
  ---------------------------------------------------
  free energy    TOTEN  =      -934.61402013 eV

  energy without entropy =     -934.61402013  energy(sigma->0) =     -934.61402013


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




 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 -71.5242       2 -71.4672       3 -71.4986       4 -71.4984       5 -71.4659
       6 -71.5238       7 -71.5008       8 -71.4664       9 -71.4805      10 -71.4803
      11 -71.4652      12 -71.5003      13 -71.4975      14 -71.4519      15 -71.4977
      16 -71.4972      17 -71.4507      18 -71.4971      19 -71.4607      20 -71.4846
      21 -71.4875      22 -71.4885      23 -71.4849      24 -71.4612      25 -71.4853
      26 -71.4945      27 -71.5228      28 -71.5241      29 -71.4947      30 -71.4864
      31 -71.5142      32 -71.4959      33 -71.5168      34 -71.5180      35 -71.4963
      36 -71.5149      37 -71.7410      38 -71.7366      39 -71.6873      40 -71.6902
      41 -71.7380      42 -71.7430      43 -71.7383      44 -71.7378      45 -71.7050
      46 -71.7077      47 -71.7391      48 -71.7402      49 -71.7109      50 -71.7334
      51 -71.7055      52 -71.7083      53 -71.7345      54 -71.7132      55 -71.6977
      56 -71.6956      57 -71.6946      58 -71.6935      59 -71.6946      60 -71.6963
      61 -71.7430      62 -71.6991      63 -71.6861      64 -71.6855      65 -71.6979
      66 -71.7418      67 -71.7457      68 -71.6910      69 -71.6972      70 -71.6965
      71 -71.6898      72 -71.7447      73 -71.3373      74 -71.0895      75 -71.1451
      76 -71.1456      77 -71.0893      78 -71.3372      79 -44.6689      80 -44.5882
      81 -44.6224      82 -44.6230      83 -44.5879      84 -44.6691      85 -44.6989
      86 -44.6035      87 -44.6059      88 -44.6065      89 -44.6034      90 -44.6990
      91 -44.6131      92 -44.5909      93 -44.6203      94 -44.6209      95 -44.5906
      96 -44.6131      97 -44.7919      98 -44.9477      99 -44.8797     100 -44.9500
     101 -44.7932     102 -44.8817     103 -44.8336     104 -44.8686     105 -44.8972
     106 -44.8953     107 -44.8675     108 -44.8314     109 -86.5590     110 -86.5427
     111 -86.5365     112 -86.5367     113 -86.5422     114 -86.5590     115 -86.5706
     116 -86.5448     117 -86.5304     118 -86.5306     119 -86.5444     120 -86.5703
     121 -86.5707     122 -86.5423     123 -86.5468     124 -86.5470     125 -86.5419
     126 -86.5705     127 -35.7980     128 -35.7692     129 -36.2495     130 -36.2515
     131 -35.7693     132 -35.7988
 
 
 
 E-fermi :   2.0557     XC(G=0): -10.0062     alpha+bet :-11.5698


 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -36.0569      2.00000
      2     -36.0546      2.00000
      3     -36.0133      2.00000
      4     -36.0114      2.00000
      5     -35.9953      2.00000
      6     -35.9934      2.00000
      7     -35.9898      2.00000
      8     -35.9887      2.00000
      9     -35.9516      2.00000
     10     -35.9494      2.00000
     11     -35.9157      2.00000
     12     -35.9144      2.00000
     13     -35.8188      2.00000
     14     -35.8186      2.00000
     15     -35.7971      2.00000
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    233      -2.8711      2.00000
    234      -2.8660      2.00000
    235      -2.8528      2.00000
    236      -2.8476      2.00000
    237      -2.8449      2.00000
    238      -2.8264      2.00000
    239      -2.8183      2.00000
    240      -2.8059      2.00000
    241      -2.7885      2.00000
    242      -2.7847      2.00000
    243      -2.7550      2.00000
    244      -2.6713      2.00000
    245      -2.6572      2.00000
    246      -2.6470      2.00000
    247      -2.6327      2.00000
    248      -2.6210      2.00000
    249      -2.6125      2.00000
    250      -2.6125      2.00000
    251      -2.5846      2.00000
    252      -2.5757      2.00000
    253      -2.5598      2.00000
    254      -2.5427      2.00000
    255      -2.4912      2.00000
    256      -2.4689      2.00000
    257      -2.4613      2.00000
    258      -2.4490      2.00000
    259      -2.4484      2.00000
    260      -2.4362      2.00000
    261      -2.4205      2.00000
    262      -2.4184      2.00000
    263      -2.4134      2.00000
    264      -2.3746      2.00000
    265      -2.3722      2.00000
    266      -2.3475      2.00000
    267      -2.3432      2.00000
    268      -2.3363      2.00000
    269      -2.3358      2.00000
    270      -2.3210      2.00000
    271      -2.2834      2.00000
    272      -2.2797      2.00000
    273      -2.2060      2.00000
    274      -2.1511      2.00000
    275      -1.8699      2.00000
    276      -1.7235      2.00000
    277      -1.0623      2.00000
    278      -0.9971      2.00000
    279      -0.9946      2.00000
    280      -0.9829      2.00000
    281      -0.9826      2.00000
    282      -0.9686      2.00000
    283      -0.9553      2.00000
    284      -0.8421      2.00000
    285      -0.8354      2.00000
    286      -0.8195      2.00000
    287      -0.7995      2.00000
    288      -0.7978      2.00000
    289      -0.7761      2.00000
    290      -0.7748      2.00000
    291      -0.7495      2.00000
    292      -0.6854      2.00000
    293      -0.6772      2.00000
    294      -0.6174      2.00000
    295      -0.6154      2.00000
    296      -0.5949      2.00000
    297      -0.5784      2.00000
    298      -0.5756      2.00000
    299      -0.5604      2.00000
    300      -0.5517      2.00000
    301      -0.5490      2.00000
    302      -0.5383      2.00000
    303      -0.5280      2.00000
    304      -0.4869      2.00000
    305      -0.4855      2.00000
    306      -0.4840      2.00000
    307      -0.4715      2.00000
    308      -0.4669      2.00000
    309      -0.4560      2.00000
    310      -0.4556      2.00000
    311      -0.4310      2.00000
    312      -0.4236      2.00000
    313      -0.4147      2.00000
    314      -0.3979      2.00000
    315      -0.3961      2.00000
    316      -0.3495      2.00000
    317      -0.3406      2.00000
    318      -0.3371      2.00000
    319      -0.3194      2.00000
    320      -0.3169      2.00000
    321      -0.3096      2.00000
    322      -0.2909      2.00000
    323      -0.2808      2.00000
    324      -0.2538      2.00000
    325      -0.2510      2.00000
    326      -0.2433      2.00000
    327      -0.2076      2.00000
    328      -0.1986      2.00000
    329      -0.1954      2.00000
    330      -0.1556      2.00000
    331      -0.1036      2.00000
    332      -0.0942      2.00000
    333      -0.0502      2.00000
    334      -0.0459      2.00000
    335      -0.0413      2.00000
    336      -0.0303      2.00000
    337       0.0243      2.00000
    338       0.0487      2.00000
    339       0.0599      2.00000
    340       0.0959      2.00000
    341       0.1132      2.00000
    342       0.1172      2.00000
    343       0.1487      2.00000
    344       0.1527      2.00000
    345       0.1655      2.00000
    346       0.1692      2.00000
    347       0.1717      2.00000
    348       0.1875      2.00000
    349       0.2096      2.00000
    350       0.2193      2.00000
    351       0.2287      2.00000
    352       0.2302      2.00000
    353       0.2745      2.00000
    354       0.3090      2.00000
    355       0.3116      2.00000
    356       0.3381      2.00000
    357       0.3390      2.00000
    358       0.4186      2.00000
    359       0.4372      2.00000
    360       0.4533      2.00000
    361       0.4756      2.00000
    362       0.5007      2.00000
    363       0.5044      2.00000
    364       0.5091      2.00000
    365       0.5192      2.00000
    366       0.5634      2.00000
    367       0.8297      2.00000
    368       0.8616      2.00000
    369       0.9167      2.00000
    370       0.9257      2.00000
    371       0.9349      2.00000
    372       0.9557      2.00000
    373       0.9925      2.00000
    374       1.0238      2.00000
    375       1.0675      2.00000
    376       1.0693      2.00000
    377       1.0924      2.00000
    378       1.1008      2.00000
    379       1.1391      2.00000
    380       1.1457      2.00000
    381       1.1509      2.00000
    382       1.1609      2.00000
    383       1.1744      2.00000
    384       1.1956      2.00000
    385       1.2006      2.00000
    386       1.2192      2.00000
    387       1.2275      2.00000
    388       1.2302      2.00000
    389       1.2359      2.00000
    390       1.2463      2.00000
    391       1.2628      2.00000
    392       1.2646      2.00000
    393       1.2902      2.00000
    394       1.2998      2.00000
    395       1.3160      2.00000
    396       1.3168      2.00000
    397       1.3352      2.00000
    398       1.3429      2.00000
    399       1.3458      2.00000
    400       1.3649      2.00000
    401       1.3715      2.00000
    402       1.3891      2.00000
    403       1.4042      2.00000
    404       1.4174      2.00000
    405       1.4363      2.00000
    406       1.4423      2.00000
    407       1.4678      2.00000
    408       1.4719      2.00000
    409       1.4831      2.00000
    410       1.4835      2.00000
    411       1.5068      2.00000
    412       1.5215      2.00000
    413       1.5484      2.00000
    414       1.5486      2.00000
    415       1.5506      2.00000
    416       1.5683      2.00000
    417       1.5691      2.00000
    418       1.5861      2.00000
    419       1.5923      2.00000
    420       1.6029      2.00000
    421       1.6115      2.00000
    422       1.6320      2.00000
    423       1.6369      2.00000
    424       1.6663      2.00000
    425       1.6676      2.00000
    426       1.7406      2.00000
    427       1.7737      2.00000
    428       1.7803      2.00000
    429       1.7969      2.00000
    430       1.8008      2.00000
    431       1.8052      2.00000
    432       1.8180      2.00000
    433       7.6075      0.00000
    434       8.1124      0.00000
    435       8.1248      0.00000
    436       8.1735      0.00000
    437       8.1998      0.00000
    438       8.4128      0.00000
    439       8.4478      0.00000
    440       8.4561      0.00000
    441       8.4709      0.00000
    442       8.4840      0.00000
    443       8.5213      0.00000
    444       8.5508      0.00000
    445       8.5557      0.00000
    446       8.6035      0.00000
    447       8.6335      0.00000
    448       8.6544      0.00000
    449       8.6717      0.00000
    450       8.7570      0.00000
    451       8.7713      0.00000
    452       8.7865      0.00000
    453       8.8310      0.00000
    454       8.8427      0.00000
    455       8.8788      0.00000
    456       8.8813      0.00000
    457       8.8947      0.00000
    458       8.9003      0.00000
    459       8.9144      0.00000
    460       8.9238      0.00000
    461       8.9347      0.00000
    462       8.9721      0.00000
    463       8.9796      0.00000
    464       8.9883      0.00000
    465       9.0232      0.00000
    466       9.0776      0.00000
    467       9.0815      0.00000
    468       9.0918      0.00000
    469       9.1292      0.00000
    470       9.1426      0.00000
    471       9.1465      0.00000
    472       9.1631      0.00000
    473       9.1657      0.00000
    474       9.1800      0.00000
    475       9.2147      0.00000
    476       9.2297      0.00000
    477       9.2359      0.00000
    478       9.2428      0.00000
    479       9.2564      0.00000
    480       9.2765      0.00000
    481       9.3007      0.00000
    482       9.3186      0.00000
    483       9.3203      0.00000
    484       9.3462      0.00000
    485       9.3613      0.00000
    486       9.3629      0.00000
    487       9.3667      0.00000
    488       9.3906      0.00000
    489       9.3908      0.00000
    490       9.3960      0.00000
    491       9.4057      0.00000
    492       9.4058      0.00000
    493       9.4281      0.00000
    494       9.4406      0.00000
    495       9.4487      0.00000
    496       9.4545      0.00000
    497       9.4568      0.00000
    498       9.4785      0.00000
    499       9.4789      0.00000
    500       9.4887      0.00000
    501       9.4923      0.00000
    502       9.5017      0.00000
    503       9.5184      0.00000
    504       9.5501      0.00000
    505       9.5631      0.00000
    506       9.5763      0.00000
    507       9.5896      0.00000
    508       9.6106      0.00000
    509       9.6406      0.00000
    510       9.6525      0.00000
    511       9.6744      0.00000
    512       9.6915      0.00000
    513       9.7027      0.00000
    514       9.7124      0.00000
    515       9.7488      0.00000
    516       9.7490      0.00000
    517       9.7580      0.00000
    518       9.7878      0.00000
    519       9.8106      0.00000
    520       9.8392      0.00000
    521       9.8408      0.00000
    522       9.8702      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
 12.379 -15.078   0.025  -0.065  -0.042  -0.032   0.082   0.053
-15.078  18.385  -0.032   0.083   0.053   0.040  -0.105  -0.067
  0.025  -0.032  -8.572   0.028   0.020  10.316  -0.037  -0.027
 -0.065   0.083   0.028  -8.647  -0.052  -0.037  10.416   0.070
 -0.042   0.053   0.020  -0.052  -8.600  -0.027   0.070  10.353
 -0.032   0.040  10.316  -0.037  -0.027 -12.265   0.050   0.036
  0.082  -0.105  -0.037  10.416   0.070   0.050 -12.400  -0.094
  0.053  -0.067  -0.027   0.070  10.353   0.036  -0.094 -12.315
 total augmentation occupancy for first ion, spin component:           1
  2.915   0.520  -0.094   0.247   0.162  -0.040   0.109   0.071
  0.520   0.137  -0.089   0.232   0.150  -0.022   0.060   0.039
 -0.094  -0.089   2.211  -0.041  -0.043   0.264  -0.039  -0.031
  0.247   0.232  -0.041   2.374   0.109  -0.039   0.376   0.078
  0.162   0.150  -0.043   0.109   2.256  -0.031   0.078   0.303
 -0.040  -0.022   0.264  -0.039  -0.031   0.036  -0.012  -0.009
  0.109   0.060  -0.039   0.376   0.078  -0.012   0.070   0.023
  0.071   0.039  -0.031   0.078   0.303  -0.009   0.023   0.048


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


    CHARGE:  cpu time    0.04: real time    0.04
    FORLOC:  cpu time    0.01: real time    0.01
    FORNL :  cpu time    0.44: real time    0.44
    STRESS:  cpu time    1.33: real time    1.33
    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  3158.96112  3158.96112  3158.96112
  Ewald  -16826.60190-16868.06996-15846.87400    27.41641     3.96068   -80.67610
  Hartree  5627.46814  5601.10042  6062.29530    13.57695     0.67956   -21.86118
  E(xc)   -4053.14027 -4053.29793 -4048.51478     0.08383    -0.02471    -0.28117
  Local   -2063.70176 -1999.86675 -3396.49749   -39.54500    -6.40937    85.29934
  n-local -2180.42498 -2180.85263 -2195.66060    -0.15302     0.47425    -0.34420
  augment  1164.04178  1164.29994  1164.05936    -0.01589     0.09759     1.09145
  Kinetic 15126.63321 15133.80610 15056.50922    -0.92694     1.15709    18.06077
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total     -46.76465   -43.91970   -45.72187     0.43635    -0.06492     1.28891
  in kB     -45.72990   -42.94789   -44.71018     0.42669    -0.06348     1.26039
  external pressure =      -44.46 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
 -----------------------------------------------------------------------------------------------
   0.870E+02 0.232E+00 0.102E+03   -.104E+03 0.101E+02 -.128E+03   0.171E+02 -.103E+02 0.266E+02   -.267E-03 -.722E-04 -.163E-05
   0.833E+02 -.208E+01 0.917E+02   -.985E+02 0.134E+02 -.119E+03   0.151E+02 -.113E+02 0.277E+02   0.343E-05 0.313E-04 0.102E-02
   0.930E+02 0.634E+01 0.112E+03   -.110E+03 0.308E+01 -.139E+03   0.173E+02 -.943E+01 0.270E+02   -.139E-03 -.154E-03 -.859E-03
   -.930E+02 -.633E+01 -.112E+03   0.110E+03 -.310E+01 0.139E+03   -.173E+02 0.945E+01 -.270E+02   0.145E-03 0.158E-03 0.844E-03
   -.833E+02 0.207E+01 -.917E+02   0.985E+02 -.134E+02 0.119E+03   -.151E+02 0.113E+02 -.277E+02   -.542E-05 -.271E-04 -.106E-02
   -.870E+02 -.223E+00 -.102E+03   0.104E+03 -.101E+02 0.128E+03   -.171E+02 0.103E+02 -.266E+02   0.276E-03 0.808E-04 0.709E-04
   -.444E+02 0.762E+02 0.997E+02   0.445E+02 -.959E+02 -.127E+03   -.158E+00 0.197E+02 0.275E+02   -.450E-04 -.141E-03 -.210E-03
   -.401E+02 0.751E+02 0.924E+02   0.385E+02 -.945E+02 -.120E+03   0.164E+01 0.193E+02 0.275E+02   -.268E-04 -.508E-04 0.102E-02
   -.514E+02 0.790E+02 0.111E+03   0.529E+02 -.993E+02 -.137E+03   -.150E+01 0.202E+02 0.267E+02   -.101E-03 -.189E-04 -.893E-03
   0.514E+02 -.790E+02 -.110E+03   -.529E+02 0.993E+02 0.137E+03   0.149E+01 -.202E+02 -.267E+02   0.955E-04 0.248E-04 0.879E-03
   0.401E+02 -.751E+02 -.923E+02   -.385E+02 0.944E+02 0.120E+03   -.165E+01 -.193E+02 -.275E+02   0.225E-04 0.427E-04 -.106E-02
   0.444E+02 -.762E+02 -.997E+02   -.445E+02 0.959E+02 0.127E+03   0.153E+00 -.197E+02 -.275E+02   0.351E-04 0.141E-03 0.280E-03
   -.417E+02 -.784E+02 0.100E+03   0.589E+02 0.876E+02 -.128E+03   -.171E+02 -.925E+01 0.276E+02   -.255E-04 0.231E-03 -.166E-03
   -.428E+02 -.718E+02 0.930E+02   0.600E+02 0.797E+02 -.121E+03   -.171E+02 -.787E+01 0.278E+02   0.619E-04 -.464E-04 0.104E-02
   -.414E+02 -.836E+02 0.112E+03   0.582E+02 0.940E+02 -.139E+03   -.168E+02 -.105E+02 0.271E+02   -.508E-04 0.494E-04 -.868E-03
   0.414E+02 0.835E+02 -.112E+03   -.582E+02 -.940E+02 0.139E+03   0.168E+02 0.105E+02 -.271E+02   0.472E-04 -.556E-04 0.853E-03
   0.428E+02 0.718E+02 -.930E+02   -.600E+02 -.797E+02 0.121E+03   0.171E+02 0.786E+01 -.278E+02   -.578E-04 0.486E-04 -.108E-02
   0.418E+02 0.784E+02 -.100E+03   -.589E+02 -.876E+02 0.128E+03   0.171E+02 0.924E+01 -.276E+02   0.275E-04 -.238E-03 0.236E-03
   -.869E+02 -.810E+00 0.976E+02   0.103E+03 -.953E+01 -.125E+03   -.165E+02 0.103E+02 0.274E+02   -.158E-04 -.472E-04 -.360E-03
   -.105E+03 -.721E+01 0.106E+03   0.124E+03 -.130E+01 -.132E+03   -.187E+02 0.851E+01 0.265E+02   0.156E-04 0.300E-05 -.331E-03
   -.888E+02 -.540E+01 0.106E+03   0.105E+03 -.473E+01 -.133E+03   -.164E+02 0.101E+02 0.273E+02   -.188E-03 -.166E-03 0.493E-03
   0.888E+02 0.540E+01 -.106E+03   -.105E+03 0.473E+01 0.133E+03   0.164E+02 -.101E+02 -.273E+02   0.191E-03 0.165E-03 -.448E-03
   0.105E+03 0.722E+01 -.106E+03   -.124E+03 0.129E+01 0.132E+03   0.187E+02 -.850E+01 -.265E+02   -.779E-05 0.124E-04 0.229E-03
   0.869E+02 0.815E+00 -.976E+02   -.103E+03 0.952E+01 0.125E+03   0.165E+02 -.103E+02 -.274E+02   0.206E-04 0.504E-04 0.396E-03
   0.448E+02 -.755E+02 0.921E+02   -.433E+02 0.946E+02 -.119E+03   -.151E+01 -.192E+02 0.271E+02   -.220E-04 0.228E-03 -.350E-03
   0.589E+02 -.852E+02 0.106E+03   -.598E+02 0.105E+03 -.132E+03   0.935E+00 -.199E+02 0.268E+02   -.164E-04 0.125E-03 -.310E-03
   0.461E+02 -.780E+02 0.107E+03   -.466E+02 0.976E+02 -.134E+03   0.533E+00 -.196E+02 0.272E+02   -.157E-03 0.182E-03 0.686E-03
   -.462E+02 0.780E+02 -.107E+03   0.467E+02 -.976E+02 0.135E+03   -.540E+00 0.196E+02 -.272E+02   0.157E-03 -.185E-03 -.642E-03
   -.589E+02 0.852E+02 -.106E+03   0.598E+02 -.105E+03 0.132E+03   -.945E+00 0.199E+02 -.268E+02   -.112E-05 -.128E-03 0.208E-03
   -.448E+02 0.755E+02 -.921E+02   0.433E+02 -.947E+02 0.119E+03   0.151E+01 0.192E+02 -.271E+02   0.220E-04 -.226E-03 0.387E-03
   0.446E+02 0.758E+02 0.898E+02   -.624E+02 -.847E+02 -.116E+03   0.178E+02 0.888E+01 0.266E+02   0.209E-03 -.574E-04 -.342E-03
   0.457E+02 0.952E+02 0.105E+03   -.627E+02 -.107E+03 -.131E+03   0.170E+02 0.114E+02 0.264E+02   -.273E-04 -.109E-03 -.345E-03
   0.414E+02 0.823E+02 0.108E+03   -.583E+02 -.930E+02 -.135E+03   0.168E+02 0.107E+02 0.269E+02   0.608E-04 -.143E-03 0.715E-03
   -.414E+02 -.823E+02 -.108E+03   0.583E+02 0.931E+02 0.135E+03   -.168E+02 -.107E+02 -.269E+02   -.621E-04 0.145E-03 -.671E-03
   -.457E+02 -.952E+02 -.105E+03   0.627E+02 0.107E+03 0.131E+03   -.170E+02 -.114E+02 -.264E+02   0.365E-04 0.970E-04 0.244E-03
   -.446E+02 -.758E+02 -.898E+02   0.624E+02 0.847E+02 0.116E+03   -.178E+02 -.889E+01 -.266E+02   -.215E-03 0.553E-04 0.377E-03
   -.596E+02 -.291E+02 -.199E+01   0.846E+02 0.492E+02 0.208E+01   -.251E+02 -.201E+02 -.794E-01   0.105E-03 0.377E-05 -.498E-03
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 -----------------------------------------------------------------------------------------------
   0.413E-01 -.847E-02 0.159E-01   0.550E-12 0.674E-12 -.213E-12   -.413E-01 0.100E-01 -.149E-01   0.257E-04 0.245E-04 0.595E-05
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      2.84324      0.71390      0.48495        -0.017950     -0.005499     -0.003762
      2.95753      0.75182      7.35195        -0.000101     -0.007707      0.016849
      2.84872      0.68987     14.30829        -0.006141     -0.009481      0.008532
      1.92859      7.58240      6.42639         0.005661      0.011701     -0.009373
      1.82035      7.52075     13.38260        -0.000975      0.009272     -0.019681
      1.93443      7.55863     20.24948         0.017375      0.007040      0.002669
      7.53320      2.13064      0.46571        -0.013769     -0.017347     -0.006064
      7.44391      2.16361      7.36832        -0.001027      0.014641      0.009026
      7.58189      2.10914     14.31961        -0.007029     -0.011052     -0.015989
     -2.80421      6.16339      6.41498         0.005391      0.009197      0.015531
     -2.66625      6.10884     13.36626        -0.000257     -0.016692     -0.012002
     -2.75599      6.14183     20.26886         0.012888      0.016521      0.005408
      3.94003      5.39891      0.45759         0.002280      0.017028     -0.037200
      3.93498      5.34549      7.36272        -0.005935     -0.005486      0.010292
      3.93905      5.45967     14.30255        -0.000676     -0.003255     -0.023478
      0.83860      2.81262      6.43193         0.002691      0.003059      0.022368
      0.84266      2.92690     13.37192         0.008473      0.005767     -0.014122
      0.83726      2.87352     20.27692        -0.001087     -0.017461      0.037128
      1.87801      7.55864      3.91948         0.002494     -0.007798      0.001970
      1.99837      7.63200     10.88968        -0.004332     -0.000162     -0.003582
      1.88099      7.55435     17.74422        -0.022570      0.007812      0.019738
      2.89607      0.71782      2.99012         0.020456     -0.005271     -0.015606
      2.77921      0.64036      9.84481         0.004707      0.000745      0.002955
      2.89963      0.71379     16.81521        -0.003143      0.010476     -0.000639
     -2.67430      6.09875      3.91856        -0.010917     -0.002670      0.007597
     -2.77340      6.15868     10.86777        -0.007082      0.008450     -0.010330
     -2.76724      6.15623     17.76385         0.009279      0.021247      0.012713
      7.54447      2.11637      2.97067        -0.010317     -0.024316     -0.008582
      7.55132      2.11371      9.86676         0.006106     -0.008088      0.009708
      7.45175      2.17372     16.81603         0.009256     -0.000146     -0.004687
      0.81201      2.88419      3.93477         0.015416     -0.000537     -0.011851
      0.82011      2.75637     10.87548         0.000649     -0.004941     -0.011386
      0.82143      2.78742     17.77402         0.033838      0.000498      0.010223
      3.95598      5.48491      2.96050        -0.031199      0.000114     -0.006929
      3.95762      5.51621      9.85911        -0.000697      0.004000      0.010526
      3.96540      5.38811     16.79968        -0.011976      0.000787      0.015000
     -0.85886      4.04183      1.72732        -0.003508     -0.021482      0.003616
     -0.83836      4.01943      8.62061         0.000537      0.005885      0.002707
     -0.85418      4.04785     15.56733        -0.005091     -0.018902      0.010436
      5.63184      4.22468      5.16735        -0.003536      0.011267     -0.010268
      5.61618      4.25304     12.11385        -0.006719     -0.010779     -0.002762
      5.63633      4.23066     19.00718        -0.004733      0.014296     -0.003519
      1.70563      5.50411      1.73119         0.028939     -0.001496     -0.018128
      1.71068      5.53523      8.64218        -0.006400      0.002943     -0.002950
      1.71134      5.51361     15.56552         0.018508     -0.013877     -0.007892
      3.06615      2.75877      5.16885        -0.008920      0.010691      0.007715
      3.06691      2.73712     12.09242         0.013768     -0.005603      0.002898
      3.07163      2.76847     19.00343        -0.018810     -0.001858      0.018054
     -0.88968      6.98778      1.71977         0.013114      0.027806      0.006077
     -0.87277      6.98394      8.60721         0.000589     -0.011843      0.009673
     -0.85821      6.99487     15.55376         0.004714      0.012067     -0.011181
      5.63572      1.27751      5.18083        -0.006019     -0.003221      0.011369
      5.65044      1.28839     12.12727        -0.002045      0.019430     -0.009794
      5.66720      1.28453     19.01471        -0.014990     -0.016563     -0.006060
      5.03104      1.01131      1.69676        -0.032904     -0.011450     -0.006025
      5.02448      1.01668      8.73449         0.001993     -0.001247      0.001831
      5.02647      1.03570     15.52720        -0.008033      0.006257     -0.019133
     -0.24897      7.23665      5.20720         0.010360     -0.002033      0.019374
     -0.24679      7.25570     12.00025         0.000048      0.003193     -0.002286
     -0.25375      7.26114     19.03814         0.036987      0.015370      0.005930
      6.14334      3.79774      1.73282        -0.021849      0.034950      0.001592
      6.15154      3.85292      8.69158         0.004841      0.004413      0.003908
      6.14370      3.83210     15.48099         0.001194      0.021905      0.020283
     -1.36606      4.44042      5.25355        -0.005097     -0.022361     -0.019631
     -1.37376      4.41951     12.04309        -0.007534     -0.004050     -0.004252
     -1.36596      4.47486     19.00167         0.018195     -0.034510     -0.001199
      3.17593      3.40609      1.77022        -0.009360     -0.005257     -0.009378
      3.14361      3.40508      8.73162        -0.000877      0.004898      0.004096
      3.15590      3.39542     15.52627        -0.001823      0.001395     -0.010785
      1.62161      4.87695      5.20816         0.003814     -0.005036      0.010744
      1.63415      4.86738     12.00309         0.001724     -0.007630     -0.004219
      1.60135      4.86640     18.96430         0.010745      0.000922      0.010051
      0.04825      0.00425      1.62674         0.030736     -0.012476     -0.048027
      9.54715      0.00320      8.26665        -0.000292      0.001215      0.015337
     -4.78004      8.26991     15.79300        -0.002725     -0.005406     -0.028141
      0.00529      0.00249      4.94182         0.003014      0.005727      0.021850
     -4.76951      8.26929     12.46781         0.000492     -0.001361     -0.015589
     -0.04723     -0.00425     19.10764        -0.034292      0.011908      0.056883
      1.20569      2.13756      1.77563         0.001502      0.010903      0.004821
      1.18302      2.04424      8.64714         0.003636     -0.003199     -0.003744
      1.19090      2.07236     15.54168        -0.001287     -0.001170      0.007598
      3.58659      6.20000      5.19290         0.000040      0.002075     -0.007540
      3.59463      6.22821     12.08745        -0.004543      0.003742      0.003777
      3.57170      6.13453     18.95878        -0.002588     -0.009684     -0.004897
      7.18430     -0.00728      1.73249         0.004701      0.003434      0.008647
      7.18659      0.00617      8.64920         0.004677      0.001899      0.006170
      7.15498     -0.00036     15.54360        -0.005732      0.001881      0.000118
      2.39861      0.00046      5.19097         0.005279     -0.003768     -0.000449
     -2.40888      8.26625     12.08537        -0.004765     -0.002923     -0.005976
      2.36899      0.00730     19.00218        -0.004975     -0.004890     -0.008836
     -3.56036      6.14787      1.75970         0.000590      0.010869      0.001377
      5.95151      6.23253      8.64628         0.003490     -0.004189     -0.012896
     -3.57560      6.19843     15.53670         0.001062     -0.004158     -0.002592
      8.35305      2.07405      5.19786         0.000630      0.004959      0.002520
     -1.17378      2.03995     12.08829        -0.002772      0.004681      0.013197
     -1.21453      2.12479     18.97484         0.001161     -0.010583     -0.001332
      0.02556      5.51866      6.92758        -0.014038     -0.009715     -0.004993
      0.01626      5.51433     13.81199        -0.006785      0.005698      0.000318
      0.01133      5.51483      0.01045        -0.017814      0.000351      0.004263
      4.76132      2.75803      6.92259         0.006660     -0.005750      0.000715
      4.75214      2.75381     13.80695         0.014142      0.009720      0.004804
      4.76603      2.75756     20.72413         0.017708     -0.000371     -0.004012
      4.77809      2.72005      3.47296         0.005079     -0.007858     -0.004373
      4.80111      2.76492     10.40395        -0.006701     -0.002848     -0.004696
      4.79983      2.75354     17.27362        -0.015360     -0.013081     -0.001277
     -0.02242      5.51878      3.46088         0.015195      0.013306      0.001045
     -0.02338      5.50752     10.33060         0.006616      0.002672      0.004909
     -0.00048      5.55261     17.26162        -0.005369      0.007770      0.003502
      3.66473      0.24973      1.72202         0.021377     -0.004299      0.031876
      3.66994      0.24447      8.63638        -0.001477      0.022657     -0.026460
      3.67398      0.25272     15.55133        -0.007147     -0.003320      0.008613
      1.10349      8.01990      5.18327         0.007775     -0.013470     -0.009270
      1.10776      8.02806     12.09813         0.002228     -0.033080      0.030025
      1.11264      8.02286     19.01255        -0.020884     -0.013788     -0.034800
      7.50985      3.03995      1.72178         0.023425      0.025345      0.028196
      7.49627      3.05961      8.63515        -0.007359     -0.012774     -0.014173
      7.50220      3.06252     15.54159         0.009559      0.014758      0.018202
     -2.72478      5.20983      5.19307         0.004284     -0.002635     -0.021504
     -2.71863      5.21277     12.09936         0.017783      0.018445      0.017958
     -2.73269      5.23247     19.01280        -0.010152     -0.015388     -0.031954
      3.16110      4.96861      1.72907        -0.017246      0.030430      0.029269
      3.15325      4.96533      8.64956         0.024651     -0.002557     -0.027630
      3.15652      4.95728     15.54580        -0.022344     -0.006559     -0.003465
      1.62120      3.31498      5.18864         0.005881      0.012988      0.001977
      1.62456      3.30704     12.08504        -0.035031      0.008178      0.031881
      1.61638      3.30376     19.00552         0.003396     -0.023958     -0.032580
      0.02682      0.00938      3.96256        -0.003218      0.004220     -0.024602
     -4.76609      8.26704     13.44561        -0.003147      0.001886      0.014949
      9.14237     -0.05943     20.01481        -0.001395      0.033192     -0.035139
      0.40937      0.05920      0.71920         0.004793     -0.032414      0.026412
      9.54376      0.00545      7.28884         0.003066     -0.001878     -0.014887
     -4.80171      8.26302     16.77213         0.003204     -0.004293      0.030763
 -----------------------------------------------------------------------------------
    total drift:                               -0.000022      0.001591      0.001030


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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -934.61402013 eV

  energy  without entropy=     -934.61402013  energy(sigma->0) =     -934.61402013
 
 d Force = 0.9945494E-03[ 0.316E-03, 0.167E-02]  d Energy = 0.1011197E-02-0.166E-04
 d Force = 0.2389455E-01[ 0.184E-01, 0.293E-01]  d Ewald  = 0.2390259E-01-0.804E-05


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


    POTLOK:  cpu time    0.05: real time    0.05


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


 stress matrix after NEB project (eV)
    -46.76465      0.43635      1.28891
      0.43635    -43.91970     -0.06492
      1.28891     -0.06492    -45.72187
  FORCES: max atom, RMS     0.067480    0.023887
  FORCE total and by dimension    0.274445    0.056883
  Stress total and by dimension   78.804023   46.764655


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


    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   :      61325.60 KBytes
  max/ min on nodes  :       5748.16       4784.36

    ORTHCH:  cpu time    0.24: real time    0.25
     LOOP+:  cpu time   13.82: real time   13.90


----------------------------------------- Iteration   35(   1)  ---------------------------------------


    POTLOK:  cpu time    0.03: real time    0.03
    SETDIJ:  cpu time    0.01: real time    0.01
     EDDAV:  cpu time    1.74: real time    1.74
       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    1.82: real time    1.83

 eigenvalue-minimisations  :  4176
 total energy-change (2. order) :-0.1832324E-03  (-0.3516662E-01)
 number of electron     863.9999949 magnetization 
 augmentation part      122.8591867 magnetization 

 Broyden mixing:
  rms(total) = 0.14763E-01    rms(broyden)= 0.14702E-01
  rms(prec ) = 0.15014E-01
  weight for this iteration     100.00

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      3158.96111844
  Ewald energy   TEWEN  =    -49541.02844293
  -Hartree energ DENC   =    -17290.87201186
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      3631.58719701
  PAW double counting   =    101744.35407761  -101740.59132270
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -8039.71110293
  atomic energy  EATOM  =     67142.68628395
  ---------------------------------------------------
  free energy    TOTEN  =      -934.61420341 eV

  energy without entropy =     -934.61420341  energy(sigma->0) =     -934.61420341


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




----------------------------------------- Iteration   35(   2)  ---------------------------------------


    POTLOK:  cpu time    0.03: real time    0.03
    SETDIJ:  cpu time    0.01: real time    0.01
    EDDIAG:  cpu time    0.34: real time    0.34
  RMM-DIIS:  cpu time    0.72: real time    0.73
    ORTHCH:  cpu time    0.12: real time    0.12
       DOS:  cpu time    0.00: real time    0.00
    CHARGE:  cpu time    0.04: real time    0.04
    MIXING:  cpu time    0.00: real time    0.00
    --------------------------------------------
      LOOP:  cpu time    1.27: real time    1.28

 eigenvalue-minimisations  :  4176
 total energy-change (2. order) :-0.8853382E-03  (-0.1034054E-02)
 number of electron     863.9999949 magnetization 
 augmentation part      122.8591221 magnetization 

 Broyden mixing:
  rms(total) = 0.56006E-02    rms(broyden)= 0.55824E-02
  rms(prec ) = 0.58557E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.0060
  1.0060

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      3158.96111844
  Ewald energy   TEWEN  =    -49541.02844293
  -Hartree energ DENC   =    -17290.90489129
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      3631.58900092
  PAW double counting   =    101746.87043103  -101743.10810040
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -8039.68048847
  atomic energy  EATOM  =     67142.68628395
  ---------------------------------------------------
  free energy    TOTEN  =      -934.61508875 eV

  energy without entropy =     -934.61508875  energy(sigma->0) =     -934.61508875


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




----------------------------------------- Iteration   35(   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    0.13: real time    0.13
       DOS:  cpu time    0.00: real time    0.00
    CHARGE:  cpu time    0.09: real time    0.09
    MIXING:  cpu time    0.00: real time    0.00
    --------------------------------------------
      LOOP:  cpu time    1.51: real time    1.52

 eigenvalue-minimisations  :  5182
 total energy-change (2. order) : 0.7390330E-04  (-0.3411056E-04)
 number of electron     863.9999949 magnetization 
 augmentation part      122.8591593 magnetization 

 Broyden mixing:
  rms(total) = 0.34182E-02    rms(broyden)= 0.34155E-02
  rms(prec ) = 0.35906E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.6470
  1.0435  2.2504

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      3158.96111844
  Ewald energy   TEWEN  =    -49541.02844293
  -Hartree energ DENC   =    -17290.91123130
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      3631.58910764
  PAW double counting   =    101747.34238157  -101743.58056018
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -8039.67367203
  atomic energy  EATOM  =     67142.68628395
  ---------------------------------------------------
  free energy    TOTEN  =      -934.61501485 eV

  energy without entropy =     -934.61501485  energy(sigma->0) =     -934.61501485


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




----------------------------------------- Iteration   35(   4)  ---------------------------------------


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

 eigenvalue-minimisations  :  4496
 total energy-change (2. order) : 0.1357467E-04  (-0.1919013E-04)
 number of electron     863.9999949 magnetization 
 augmentation part      122.8592149 magnetization 

 Broyden mixing:
  rms(total) = 0.12657E-02    rms(broyden)= 0.12643E-02
  rms(prec ) = 0.13422E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.3175
  2.2167  0.8874  0.8484

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      3158.96111844
  Ewald energy   TEWEN  =    -49541.02844293
  -Hartree energ DENC   =    -17290.92047771
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      3631.58941292
  PAW double counting   =    101748.00454344  -101744.24344771
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -8039.66399168
  atomic energy  EATOM  =     67142.68628395
  ---------------------------------------------------
  free energy    TOTEN  =      -934.61500127 eV

  energy without entropy =     -934.61500127  energy(sigma->0) =     -934.61500127


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




----------------------------------------- Iteration   35(   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    1.07: real time    1.08
    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    1.62: real time    1.62

 eigenvalue-minimisations  :  5724
 total energy-change (2. order) : 0.4382557E-05  (-0.1516934E-05)
 number of electron     863.9999949 magnetization 
 augmentation part      122.8592100 magnetization 

 Broyden mixing:
  rms(total) = 0.70112E-03    rms(broyden)= 0.70103E-03
  rms(prec ) = 0.74090E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.4259
  2.3154  0.8760  1.2560  1.2560

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      3158.96111844
  Ewald energy   TEWEN  =    -49541.02844293
  -Hartree energ DENC   =    -17290.92138192
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      3631.58948684
  PAW double counting   =    101748.08037436  -101744.31930099
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -8039.66313465
  atomic energy  EATOM  =     67142.68628395
  ---------------------------------------------------
  free energy    TOTEN  =      -934.61499689 eV

  energy without entropy =     -934.61499689  energy(sigma->0) =     -934.61499689


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




----------------------------------------- Iteration   35(   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    0.90: 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  :  4982
 total energy-change (2. order) :-0.1843728E-06  (-0.1692169E-05)
 number of electron     863.9999949 magnetization 
 augmentation part      122.8591766 magnetization 

 Broyden mixing:
  rms(total) = 0.35748E-03    rms(broyden)= 0.35692E-03
  rms(prec ) = 0.38319E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.3720
  2.4474  1.0784  1.0784  1.1279  1.1279

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      3158.96111844
  Ewald energy   TEWEN  =    -49541.02844293
  -Hartree energ DENC   =    -17290.92219998
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      3631.58957552
  PAW double counting   =    101748.24839712  -101744.48737921
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -8039.66234998
  atomic energy  EATOM  =     67142.68628395
  ---------------------------------------------------
  free energy    TOTEN  =      -934.61499708 eV

  energy without entropy =     -934.61499708  energy(sigma->0) =     -934.61499708


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




----------------------------------------- Iteration   35(   7)  ---------------------------------------


    POTLOK:  cpu time    0.03: real time    0.03
    SETDIJ:  cpu time    0.01: real time    0.01
    EDDIAG:  cpu time    0.34: real time    0.34
  RMM-DIIS:  cpu time    0.59: real time    0.59
    ORTHCH:  cpu time    0.12: real time    0.12
       DOS:  cpu time    0.00: real time    0.00
    --------------------------------------------
      LOOP:  cpu time    1.09: real time    1.10

 eigenvalue-minimisations  :  3080
 total energy-change (2. order) : 0.2243760E-06  (-0.3381925E-06)
 number of electron     863.9999949 magnetization 
 augmentation part      122.8591766 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      3158.96111844
  Ewald energy   TEWEN  =    -49541.02844293
  -Hartree energ DENC   =    -17290.92149171
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      3631.58952138
  PAW double counting   =    101748.24734524  -101744.48629831
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -8039.66303290
  atomic energy  EATOM  =     67142.68628395
  ---------------------------------------------------
  free energy    TOTEN  =      -934.61499685 eV

  energy without entropy =     -934.61499685  energy(sigma->0) =     -934.61499685


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




 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 -71.5195       2 -71.4690       3 -71.5000       4 -71.4998       5 -71.4686
       6 -71.5195       7 -71.4998       8 -71.4679       9 -71.4783      10 -71.4782
      11 -71.4675      12 -71.4997      13 -71.4932      14 -71.4530      15 -71.4977
      16 -71.4974      17 -71.4528      18 -71.4932      19 -71.4625      20 -71.4850
      21 -71.4904      22 -71.4906      23 -71.4851      24 -71.4628      25 -71.4856
      26 -71.4929      27 -71.5240      28 -71.5244      29 -71.4929      30 -71.4862
      31 -71.5141      32 -71.4943      33 -71.5172      34 -71.5175      35 -71.4944
      36 -71.5147      37 -71.7427      38 -71.7361      39 -71.6894      40 -71.6904
      41 -71.7365      42 -71.7434      43 -71.7400      44 -71.7365      45 -71.7092
      46 -71.7100      47 -71.7369      48 -71.7407      49 -71.7110      50 -71.7327
      51 -71.7071      52 -71.7081      53 -71.7329      54 -71.7118      55 -71.6976
      56 -71.6961      57 -71.6950      58 -71.6945      59 -71.6959      60 -71.6972
      61 -71.7400      62 -71.6986      63 -71.6842      64 -71.6841      65 -71.6983
      66 -71.7397      67 -71.7425      68 -71.6907      69 -71.6986      70 -71.6983
      71 -71.6904      72 -71.7425      73 -71.3369      74 -71.0895      75 -71.1465
      76 -71.1467      77 -71.0896      78 -71.3370      79 -44.6673      80 -44.5878
      81 -44.6240      82 -44.6241      83 -44.5876      84 -44.6677      85 -44.7023
      86 -44.6033      87 -44.6082      88 -44.6084      89 -44.6033      90 -44.7025
      91 -44.6095      92 -44.5908      93 -44.6206      94 -44.6207      95 -44.5907
      96 -44.6095      97 -44.7911      98 -44.9498      99 -44.8791     100 -44.9505
     101 -44.7916     102 -44.8798     103 -44.8334     104 -44.8672     105 -44.8972
     106 -44.8963     107 -44.8671     108 -44.8329     109 -86.5562     110 -86.5429
     111 -86.5370     112 -86.5370     113 -86.5428     114 -86.5563     115 -86.5714
     116 -86.5445     117 -86.5304     118 -86.5304     119 -86.5445     120 -86.5714
     121 -86.5693     122 -86.5417     123 -86.5482     124 -86.5481     125 -86.5416
     126 -86.5694     127 -35.7948     128 -35.7671     129 -36.2547     130 -36.2552
     131 -35.7670     132 -35.7950
 
 
 
 E-fermi :   2.0557     XC(G=0): -10.0062     alpha+bet :-11.5698


 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -36.0573      2.00000
      2     -36.0566      2.00000
      3     -36.0130      2.00000
      4     -36.0122      2.00000
      5     -35.9938      2.00000
      6     -35.9931      2.00000
      7     -35.9885      2.00000
      8     -35.9883      2.00000
      9     -35.9513      2.00000
     10     -35.9508      2.00000
     11     -35.9142      2.00000
     12     -35.9136      2.00000
     13     -35.8220      2.00000
     14     -35.8218      2.00000
     15     -35.7957      2.00000
     16     -35.7953      2.00000
     17     -35.7473      2.00000
     18     -35.7472      2.00000
     19     -35.7439      2.00000
     20     -35.7438      2.00000
     21     -35.7387      2.00000
     22     -35.7387      2.00000
     23     -35.7326      2.00000
     24     -35.7324      2.00000
     25     -35.7266      2.00000
     26     -35.7260      2.00000
     27     -35.7144      2.00000
     28     -35.7139      2.00000
     29     -35.7116      2.00000
     30     -35.7105      2.00000
     31     -18.3190      2.00000
     32     -18.2983      2.00000
     33     -18.2957      2.00000
     34     -18.2810      2.00000
     35     -18.2692      2.00000
     36     -18.2588      2.00000
     37     -18.2566      2.00000
     38     -18.2477      2.00000
     39     -18.2443      2.00000
     40     -18.2232      2.00000
     41     -18.2207      2.00000
     42     -18.1710      2.00000
     43     -18.1674      2.00000
     44     -18.1586      2.00000
     45     -18.1504      2.00000
     46     -18.1476      2.00000
     47     -18.0723      2.00000
     48     -18.0631      2.00000
     49     -17.5636      2.00000
     50     -17.4511      2.00000
     51     -17.4428      2.00000
     52     -17.3006      2.00000
     53     -17.2927      2.00000
     54     -17.2744      2.00000
     55     -17.2432      2.00000
     56     -17.2412      2.00000
     57     -17.2355      2.00000
     58     -17.2335      2.00000
     59     -17.2275      2.00000
     60     -17.2273      2.00000
     61     -17.2125      2.00000
     62     -17.1859      2.00000
     63     -17.1819      2.00000
     64     -17.1796      2.00000
     65     -17.1780      2.00000
     66     -17.1710      2.00000
     67     -17.1612      2.00000
     68     -17.1473      2.00000
     69     -17.1294      2.00000
     70     -17.1129      2.00000
     71     -17.1066      2.00000
     72     -17.1038      2.00000
     73     -17.0869      2.00000
     74     -17.0859      2.00000
     75     -17.0801      2.00000
     76     -17.0788      2.00000
     77     -17.0771      2.00000
     78     -17.0712      2.00000
     79     -17.0699      2.00000
     80     -17.0534      2.00000
     81     -17.0509      2.00000
     82     -17.0433      2.00000
     83     -17.0410      2.00000
     84     -17.0383      2.00000
     85     -17.0362      2.00000
     86     -17.0294      2.00000
     87     -17.0270      2.00000
     88     -17.0044      2.00000
     89     -16.9921      2.00000
     90     -16.9619      2.00000
     91     -16.9610      2.00000
     92     -16.9488      2.00000
     93     -16.9343      2.00000
     94     -16.9330      2.00000
     95     -16.9249      2.00000
     96     -16.9194      2.00000
     97     -16.9075      2.00000
     98     -16.8964      2.00000
     99     -16.8918      2.00000
    100     -16.8889      2.00000
    101     -16.8853      2.00000
    102     -16.8813      2.00000
    103     -16.8813      2.00000
    104     -16.8740      2.00000
    105     -16.8727      2.00000
    106     -16.8681      2.00000
    107     -16.8624      2.00000
    108     -16.8615      2.00000
    109     -16.8545      2.00000
    110     -16.8505      2.00000
    111     -16.8498      2.00000
    112     -16.8446      2.00000
    113     -16.8446      2.00000
    114     -16.8403      2.00000
    115     -16.8341      2.00000
    116     -16.8039      2.00000
    117     -16.8035      2.00000
    118     -16.7914      2.00000
    119     -16.7824      2.00000
    120     -16.7763      2.00000
    121     -16.7712      2.00000
    122     -16.7361      2.00000
    123     -16.7286      2.00000
    124     -16.7006      2.00000
    125     -16.6955      2.00000
    126     -16.6929      2.00000
    127     -16.6844      2.00000
    128     -16.6842      2.00000
    129     -16.6822      2.00000
    130     -16.6738      2.00000
    131     -16.6449      2.00000
    132     -16.6423      2.00000
    133     -16.6381      2.00000
    134     -16.6284      2.00000
    135     -16.6130      2.00000
    136     -16.6115      2.00000
    137     -16.5968      2.00000
    138     -16.5939      2.00000
    139     -15.5862      2.00000
    140     -15.4422      2.00000
    141     -15.4420      2.00000
    142     -15.4348      2.00000
    143     -15.4222      2.00000
    144     -15.3903      2.00000
    145     -15.3814      2.00000
    146     -15.3803      2.00000
    147     -15.3720      2.00000
    148     -15.3587      2.00000
    149     -15.3487      2.00000
    150     -15.3475      2.00000
    151     -15.3251      2.00000
    152     -15.3196      2.00000
    153     -15.3167      2.00000
    154     -15.3017      2.00000
    155     -15.2539      2.00000
    156     -15.2419      2.00000
    157     -15.2386      2.00000
    158     -15.2310      2.00000
    159     -15.2296      2.00000
    160     -15.2226      2.00000
    161     -15.2209      2.00000
    162     -15.2047      2.00000
    163     -15.2034      2.00000
    164     -15.1895      2.00000
    165     -15.1890      2.00000
    166     -15.1870      2.00000
    167     -15.1851      2.00000
    168     -15.1779      2.00000
    169     -15.1711      2.00000
    170     -15.1680      2.00000
    171     -15.1679      2.00000
    172     -15.1619      2.00000
    173     -15.1429      2.00000
    174     -15.1408      2.00000
    175     -15.1095      2.00000
    176     -15.1023      2.00000
    177     -15.0926      2.00000
    178     -15.0855      2.00000
    179     -15.0833      2.00000
    180     -15.0810      2.00000
    181     -15.0799      2.00000
    182     -15.0580      2.00000
    183     -15.0541      2.00000
    184     -15.0412      2.00000
    185     -15.0373      2.00000
    186     -15.0357      2.00000
    187     -15.0319      2.00000
    188     -15.0190      2.00000
    189     -15.0108      2.00000
    190     -14.9709      2.00000
    191     -14.9512      2.00000
    192     -14.9473      2.00000
    193     -14.9314      2.00000
    194     -14.8213      2.00000
    195     -14.7421      2.00000
    196     -14.7224      2.00000
    197     -14.6539      2.00000
    198     -14.6413      2.00000
    199      -5.3273      2.00000
    200      -5.1836      2.00000
    201      -5.1756      2.00000
    202      -5.0011      2.00000
    203      -4.9936      2.00000
    204      -4.9344      2.00000
    205      -4.9245      2.00000
    206      -4.9114      2.00000
    207      -4.9075      2.00000
    208      -4.9054      2.00000
    209      -4.8919      2.00000
    210      -4.8527      2.00000
    211      -4.8435      2.00000
    212      -4.8268      2.00000
    213      -4.8209      2.00000
    214      -4.8208      2.00000
    215      -4.8195      2.00000
    216      -4.8128      2.00000
    217      -3.3197      2.00000
    218      -3.1326      2.00000
    219      -3.0833      2.00000
    220      -3.0709      2.00000
    221      -3.0349      2.00000
    222      -3.0223      2.00000
    223      -3.0161      2.00000
    224      -3.0158      2.00000
    225      -3.0045      2.00000
    226      -2.9949      2.00000
    227      -2.9925      2.00000
    228      -2.9790      2.00000
    229      -2.9790      2.00000
    230      -2.9718      2.00000
    231      -2.9657      2.00000
    232      -2.9334      2.00000
    233      -2.9292      2.00000
    234      -2.9261      2.00000
    235      -2.8663      2.00000
    236      -2.8450      2.00000
    237      -2.8165      2.00000
    238      -2.7781      2.00000
    239      -2.7731      2.00000
    240      -2.7501      2.00000
    241      -2.7489      2.00000
    242      -2.7198      2.00000
    243      -2.6894      2.00000
    244      -2.6555      2.00000
    245      -2.6517      2.00000
    246      -2.6393      2.00000
    247      -2.6386      2.00000
    248      -2.6311      2.00000
    249      -2.6075      2.00000
    250      -2.6009      2.00000
    251      -2.5728      2.00000
    252      -2.5578      2.00000
    253      -2.5525      2.00000
    254      -2.5487      2.00000
    255      -2.5444      2.00000
    256      -2.5399      2.00000
    257      -2.4822      2.00000
    258      -2.4819      2.00000
    259      -2.4718      2.00000
    260      -2.4636      2.00000
    261      -2.4600      2.00000
    262      -2.4538      2.00000
    263      -2.4398      2.00000
    264      -2.4354      2.00000
    265      -2.4217      2.00000
    266      -2.4204      2.00000
    267      -2.4108      2.00000
    268      -2.4106      2.00000
    269      -2.4030      2.00000
    270      -2.3579      2.00000
    271      -2.3394      2.00000
    272      -2.3210      2.00000
    273      -2.3132      2.00000
    274      -2.1574      2.00000
    275      -1.8675      2.00000
    276      -1.7453      2.00000
    277      -1.1041      2.00000
    278      -1.0863      2.00000
    279      -1.0819      2.00000
    280      -1.0631      2.00000
    281      -1.0439      2.00000
    282      -1.0118      2.00000
    283      -0.8848      2.00000
    284      -0.8703      2.00000
    285      -0.8679      2.00000
    286      -0.8614      2.00000
    287      -0.7937      2.00000
    288      -0.7860      2.00000
    289      -0.7410      2.00000
    290      -0.7372      2.00000
    291      -0.7166      2.00000
    292      -0.6928      2.00000
    293      -0.6828      2.00000
    294      -0.6792      2.00000
    295      -0.6755      2.00000
    296      -0.6684      2.00000
    297      -0.6594      2.00000
    298      -0.6143      2.00000
    299      -0.5298      2.00000
    300      -0.5160      2.00000
    301      -0.5108      2.00000
    302      -0.5082      2.00000
    303      -0.5032      2.00000
    304      -0.4960      2.00000
    305      -0.4918      2.00000
    306      -0.4674      2.00000
    307      -0.4632      2.00000
    308      -0.4617      2.00000
    309      -0.4597      2.00000
    310      -0.4501      2.00000
    311      -0.4361      2.00000
    312      -0.4041      2.00000
    313      -0.3980      2.00000
    314      -0.3824      2.00000
    315      -0.3714      2.00000
    316      -0.3590      2.00000
    317      -0.3527      2.00000
    318      -0.3465      2.00000
    319      -0.3464      2.00000
    320      -0.3285      2.00000
    321      -0.3212      2.00000
    322      -0.3104      2.00000
    323      -0.2988      2.00000
    324      -0.2740      2.00000
    325      -0.2685      2.00000
    326      -0.2672      2.00000
    327      -0.2603      2.00000
    328      -0.2429      2.00000
    329      -0.0629      2.00000
    330      -0.0529      2.00000
    331       0.0129      2.00000
    332       0.0189      2.00000
    333       0.0402      2.00000
    334       0.0467      2.00000
    335       0.0481      2.00000
    336       0.0490      2.00000
    337       0.0521      2.00000
    338       0.0945      2.00000
    339       0.1076      2.00000
    340       0.1229      2.00000
    341       0.1239      2.00000
    342       0.1246      2.00000
    343       0.1422      2.00000
    344       0.1774      2.00000
    345       0.1796      2.00000
    346       0.1811      2.00000
    347       0.1928      2.00000
    348       0.2006      2.00000
    349       0.2030      2.00000
    350       0.2036      2.00000
    351       0.2362      2.00000
    352       0.2375      2.00000
    353       0.2598      2.00000
    354       0.2645      2.00000
    355       0.2715      2.00000
    356       0.2796      2.00000
    357       0.2845      2.00000
    358       0.3060      2.00000
    359       0.3786      2.00000
    360       0.3921      2.00000
    361       0.3990      2.00000
    362       0.4074      2.00000
    363       0.4176      2.00000
    364       0.4596      2.00000
    365       0.4672      2.00000
    366       0.6840      2.00000
    367       0.8742      2.00000
    368       0.8882      2.00000
    369       0.9079      2.00000
    370       0.9326      2.00000
    371       0.9502      2.00000
    372       0.9643      2.00000
    373       0.9660      2.00000
    374       0.9747      2.00000
    375       0.9867      2.00000
    376       0.9939      2.00000
    377       1.0218      2.00000
    378       1.0312      2.00000
    379       1.0642      2.00000
    380       1.1172      2.00000
    381       1.1372      2.00000
    382       1.1876      2.00000
    383       1.1916      2.00000
    384       1.2105      2.00000
    385       1.2394      2.00000
    386       1.2499      2.00000
    387       1.2508      2.00000
    388       1.2525      2.00000
    389       1.2534      2.00000
    390       1.2599      2.00000
    391       1.2635      2.00000
    392       1.2740      2.00000
    393       1.2976      2.00000
    394       1.3028      2.00000
    395       1.3091      2.00000
    396       1.3131      2.00000
    397       1.3179      2.00000
    398       1.3341      2.00000
    399       1.3589      2.00000
    400       1.3790      2.00000
    401       1.3872      2.00000
    402       1.3940      2.00000
    403       1.3961      2.00000
    404       1.4232      2.00000
    405       1.4310      2.00000
    406       1.4459      2.00000
    407       1.4525      2.00000
    408       1.4806      2.00000
    409       1.4913      2.00000
    410       1.5157      2.00000
    411       1.5386      2.00000
    412       1.5446      2.00000
    413       1.5672      2.00000
    414       1.5712      2.00000
    415       1.6228      2.00000
    416       1.6263      2.00000
    417       1.6457      2.00000
    418       1.6567      2.00000
    419       1.6648      2.00000
    420       1.6749      2.00000
    421       1.6809      2.00000
    422       1.7009      2.00000
    423       1.7036      2.00000
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    426       1.7305      2.00000
    427       1.7315      2.00000
    428       1.7444      2.00000
    429       1.7733      2.00000
    430       1.7808      2.00000
    431       1.8032      2.00000
    432       1.8101      2.00000
    433       7.0910      0.00000
    434       7.7078      0.00000
    435       7.7842      0.00000
    436       8.1740      0.00000
    437       8.3731      0.00000
    438       8.4744      0.00000
    439       8.4966      0.00000
    440       8.5113      0.00000
    441       8.5509      0.00000
    442       8.5654      0.00000
    443       8.5752      0.00000
    444       8.5818      0.00000
    445       8.5868      0.00000
    446       8.6173      0.00000
    447       8.6436      0.00000
    448       8.6616      0.00000
    449       8.6761      0.00000
    450       8.7051      0.00000
    451       8.7173      0.00000
    452       8.7222      0.00000
    453       8.7275      0.00000
    454       8.7328      0.00000
    455       8.7421      0.00000
    456       8.7671      0.00000
    457       8.8701      0.00000
    458       8.9307      0.00000
    459       8.9355      0.00000
    460       8.9674      0.00000
    461       9.0128      0.00000
    462       9.0316      0.00000
    463       9.0362      0.00000
    464       9.0496      0.00000
    465       9.0512      0.00000
    466       9.0755      0.00000
    467       9.0789      0.00000
    468       9.0822      0.00000
    469       9.0890      0.00000
    470       9.1359      0.00000
    471       9.1432      0.00000
    472       9.1681      0.00000
    473       9.1852      0.00000
    474       9.2152      0.00000
    475       9.2226      0.00000
    476       9.2376      0.00000
    477       9.2417      0.00000
    478       9.2513      0.00000
    479       9.2520      0.00000
    480       9.2606      0.00000
    481       9.2671      0.00000
    482       9.2751      0.00000
    483       9.2877      0.00000
    484       9.2927      0.00000
    485       9.3152      0.00000
    486       9.3291      0.00000
    487       9.3597      0.00000
    488       9.3756      0.00000
    489       9.3819      0.00000
    490       9.4759      0.00000
    491       9.4963      0.00000
    492       9.5028      0.00000
    493       9.5112      0.00000
    494       9.5259      0.00000
    495       9.5278      0.00000
    496       9.5414      0.00000
    497       9.5480      0.00000
    498       9.5531      0.00000
    499       9.5600      0.00000
    500       9.5631      0.00000
    501       9.5642      0.00000
    502       9.5772      0.00000
    503       9.5957      0.00000
    504       9.6031      0.00000
    505       9.6159      0.00000
    506       9.6339      0.00000
    507       9.6349      0.00000
    508       9.6472      0.00000
    509       9.6506      0.00000
    510       9.6515      0.00000
    511       9.6531      0.00000
    512       9.6827      0.00000
    513       9.6928      0.00000
    514       9.7091      0.00000
    515       9.7200      0.00000
    516       9.7228      0.00000
    517       9.7299      0.00000
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    519       9.7658      0.00000
    520       9.7859      0.00000
    521       9.8191      0.00000
    522       9.8253      0.00000

 k-point     2 :       0.5000    0.0000    0.0000
  band No.  band energies     occupation 
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      2     -36.0566      2.00000
      3     -36.0130      2.00000
      4     -36.0122      2.00000
      5     -35.9938      2.00000
      6     -35.9931      2.00000
      7     -35.9885      2.00000
      8     -35.9883      2.00000
      9     -35.9513      2.00000
     10     -35.9508      2.00000
     11     -35.9142      2.00000
     12     -35.9136      2.00000
     13     -35.8220      2.00000
     14     -35.8218      2.00000
     15     -35.7957      2.00000
     16     -35.7953      2.00000
     17     -35.7473      2.00000
     18     -35.7472      2.00000
     19     -35.7439      2.00000
     20     -35.7438      2.00000
     21     -35.7387      2.00000
     22     -35.7386      2.00000
     23     -35.7326      2.00000
     24     -35.7324      2.00000
     25     -35.7266      2.00000
     26     -35.7260      2.00000
     27     -35.7144      2.00000
     28     -35.7139      2.00000
     29     -35.7116      2.00000
     30     -35.7105      2.00000
     31     -18.3098      2.00000
     32     -18.3056      2.00000
     33     -18.2941      2.00000
     34     -18.2872      2.00000
     35     -18.2825      2.00000
     36     -18.2788      2.00000
     37     -18.2544      2.00000
     38     -18.2528      2.00000
     39     -18.2323      2.00000
     40     -18.2268      2.00000
     41     -18.2135      2.00000
     42     -18.2114      2.00000
     43     -18.1646      2.00000
     44     -18.1565      2.00000
     45     -18.1273      2.00000
     46     -18.1218      2.00000
     47     -18.1212      2.00000
     48     -18.0271      2.00000
     49     -17.4137      2.00000
     50     -17.3924      2.00000
     51     -17.3683      2.00000
     52     -17.3675      2.00000
     53     -17.3489      2.00000
     54     -17.3410      2.00000
     55     -17.2673      2.00000
     56     -17.2482      2.00000
     57     -17.2393      2.00000
     58     -17.2380      2.00000
     59     -17.2243      2.00000
     60     -17.2145      2.00000
     61     -17.2082      2.00000
     62     -17.2044      2.00000
     63     -17.1879      2.00000
     64     -17.1835      2.00000
     65     -17.1812      2.00000
     66     -17.1611      2.00000
     67     -17.1521      2.00000
     68     -17.1450      2.00000
     69     -17.1369      2.00000
     70     -17.1297      2.00000
     71     -17.1189      2.00000
     72     -17.1153      2.00000
     73     -17.1125      2.00000
     74     -17.1075      2.00000
     75     -17.1057      2.00000
     76     -17.0866      2.00000
     77     -17.0776      2.00000
     78     -17.0581      2.00000
     79     -17.0579      2.00000
     80     -17.0493      2.00000
     81     -17.0456      2.00000
     82     -17.0451      2.00000
     83     -17.0390      2.00000
     84     -17.0307      2.00000
     85     -17.0183      2.00000
     86     -17.0170      2.00000
     87     -17.0058      2.00000
     88     -16.9903      2.00000
     89     -16.9867      2.00000
     90     -16.9721      2.00000
     91     -16.9544      2.00000
     92     -16.9488      2.00000
     93     -16.9351      2.00000
     94     -16.9258      2.00000
     95     -16.9239      2.00000
     96     -16.9149      2.00000
     97     -16.9066      2.00000
     98     -16.8984      2.00000
     99     -16.8969      2.00000
    100     -16.8968      2.00000
    101     -16.8949      2.00000
    102     -16.8904      2.00000
    103     -16.8838      2.00000
    104     -16.8739      2.00000
    105     -16.8729      2.00000
    106     -16.8728      2.00000
    107     -16.8681      2.00000
    108     -16.8640      2.00000
    109     -16.8520      2.00000
    110     -16.8495      2.00000
    111     -16.8477      2.00000
    112     -16.8377      2.00000
    113     -16.8366      2.00000
    114     -16.8316      2.00000
    115     -16.8211      2.00000
    116     -16.8024      2.00000
    117     -16.7950      2.00000
    118     -16.7922      2.00000
    119     -16.7823      2.00000
    120     -16.7786      2.00000
    121     -16.7767      2.00000
    122     -16.7609      2.00000
    123     -16.7351      2.00000
    124     -16.7287      2.00000
    125     -16.7122      2.00000
    126     -16.7074      2.00000
    127     -16.6816      2.00000
    128     -16.6757      2.00000
    129     -16.6601      2.00000
    130     -16.6587      2.00000
    131     -16.6401      2.00000
    132     -16.6392      2.00000
    133     -16.6279      2.00000
    134     -16.6236      2.00000
    135     -16.6155      2.00000
    136     -16.6152      2.00000
    137     -16.6047      2.00000
    138     -16.5956      2.00000
    139     -15.5179      2.00000
    140     -15.4815      2.00000
    141     -15.4335      2.00000
    142     -15.4225      2.00000
    143     -15.4204      2.00000
    144     -15.4202      2.00000
    145     -15.3858      2.00000
    146     -15.3824      2.00000
    147     -15.3680      2.00000
    148     -15.3561      2.00000
    149     -15.3517      2.00000
    150     -15.3468      2.00000
    151     -15.3372      2.00000
    152     -15.3220      2.00000
    153     -15.3155      2.00000
    154     -15.3094      2.00000
    155     -15.3090      2.00000
    156     -15.2974      2.00000
    157     -15.2614      2.00000
    158     -15.2595      2.00000
    159     -15.2541      2.00000
    160     -15.2439      2.00000
    161     -15.2194      2.00000
    162     -15.2189      2.00000
    163     -15.2116      2.00000
    164     -15.2076      2.00000
    165     -15.1926      2.00000
    166     -15.1922      2.00000
    167     -15.1763      2.00000
    168     -15.1745      2.00000
    169     -15.1643      2.00000
    170     -15.1624      2.00000
    171     -15.1331      2.00000
    172     -15.1198      2.00000
    173     -15.1136      2.00000
    174     -15.1124      2.00000
    175     -15.1083      2.00000
    176     -15.0932      2.00000
    177     -15.0787      2.00000
    178     -15.0775      2.00000
    179     -15.0757      2.00000
    180     -15.0673      2.00000
    181     -15.0631      2.00000
    182     -15.0616      2.00000
    183     -15.0523      2.00000
    184     -15.0494      2.00000
    185     -15.0436      2.00000
    186     -15.0402      2.00000
    187     -15.0393      2.00000
    188     -15.0010      2.00000
    189     -14.9963      2.00000
    190     -14.9752      2.00000
    191     -14.9688      2.00000
    192     -14.9487      2.00000
    193     -14.9028      2.00000
    194     -14.8097      2.00000
    195     -14.7250      2.00000
    196     -14.7146      2.00000
    197     -14.6542      2.00000
    198     -14.6451      2.00000
    199      -5.1924      2.00000
    200      -5.1239      2.00000
    201      -5.0811      2.00000
    202      -5.0791      2.00000
    203      -5.0065      2.00000
    204      -5.0051      2.00000
    205      -4.9874      2.00000
    206      -4.9332      2.00000
    207      -4.9301      2.00000
    208      -4.9194      2.00000
    209      -4.9170      2.00000
    210      -4.9061      2.00000
    211      -4.8494      2.00000
    212      -4.8325      2.00000
    213      -4.8247      2.00000
    214      -4.7953      2.00000
    215      -4.7830      2.00000
    216      -4.7415      2.00000
    217      -3.3064      2.00000
    218      -3.3039      2.00000
    219      -3.2508      2.00000
    220      -3.2166      2.00000
    221      -3.2113      2.00000
    222      -3.2027      2.00000
    223      -3.1861      2.00000
    224      -3.0050      2.00000
    225      -2.9949      2.00000
    226      -2.9880      2.00000
    227      -2.9656      2.00000
    228      -2.9650      2.00000
    229      -2.9540      2.00000
    230      -2.9212      2.00000
    231      -2.8876      2.00000
    232      -2.8847      2.00000
    233      -2.8643      2.00000
    234      -2.8589      2.00000
    235      -2.8581      2.00000
    236      -2.8475      2.00000
    237      -2.8389      2.00000
    238      -2.8294      2.00000
    239      -2.8239      2.00000
    240      -2.7957      2.00000
    241      -2.7928      2.00000
    242      -2.7847      2.00000
    243      -2.7469      2.00000
    244      -2.6758      2.00000
    245      -2.6625      2.00000
    246      -2.6403      2.00000
    247      -2.6391      2.00000
    248      -2.6262      2.00000
    249      -2.6199      2.00000
    250      -2.6173      2.00000
    251      -2.5933      2.00000
    252      -2.5819      2.00000
    253      -2.5601      2.00000
    254      -2.5469      2.00000
    255      -2.4848      2.00000
    256      -2.4671      2.00000
    257      -2.4532      2.00000
    258      -2.4486      2.00000
    259      -2.4417      2.00000
    260      -2.4339      2.00000
    261      -2.4337      2.00000
    262      -2.4249      2.00000
    263      -2.4057      2.00000
    264      -2.3846      2.00000
    265      -2.3632      2.00000
    266      -2.3548      2.00000
    267      -2.3323      2.00000
    268      -2.3316      2.00000
    269      -2.3258      2.00000
    270      -2.3226      2.00000
    271      -2.2989      2.00000
    272      -2.2753      2.00000
    273      -2.2101      2.00000
    274      -2.1321      2.00000
    275      -1.8709      2.00000
    276      -1.7214      2.00000
    277      -1.0560      2.00000
    278      -0.9897      2.00000
    279      -0.9871      2.00000
    280      -0.9822      2.00000
    281      -0.9776      2.00000
    282      -0.9695      2.00000
    283      -0.9447      2.00000
    284      -0.8428      2.00000
    285      -0.8382      2.00000
    286      -0.8118      2.00000
    287      -0.7977      2.00000
    288      -0.7949      2.00000
    289      -0.7849      2.00000
    290      -0.7804      2.00000
    291      -0.7593      2.00000
    292      -0.6743      2.00000
    293      -0.6698      2.00000
    294      -0.6139      2.00000
    295      -0.6132      2.00000
    296      -0.5878      2.00000
    297      -0.5750      2.00000
    298      -0.5623      2.00000
    299      -0.5565      2.00000
    300      -0.5536      2.00000
    301      -0.5513      2.00000
    302      -0.5493      2.00000
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    304      -0.4856      2.00000
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    308      -0.4736      2.00000
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    310      -0.4539      2.00000
    311      -0.4421      2.00000
    312      -0.4255      2.00000
    313      -0.4195      2.00000
    314      -0.3967      2.00000
    315      -0.3934      2.00000
    316      -0.3505      2.00000
    317      -0.3483      2.00000
    318      -0.3293      2.00000
    319      -0.3176      2.00000
    320      -0.3166      2.00000
    321      -0.3133      2.00000
    322      -0.2988      2.00000
    323      -0.2758      2.00000
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    332      -0.0909      2.00000
    333      -0.0490      2.00000
    334      -0.0440      2.00000
    335      -0.0434      2.00000
    336      -0.0405      2.00000
    337       0.0283      2.00000
    338       0.0495      2.00000
    339       0.0634      2.00000
    340       0.0881      2.00000
    341       0.0989      2.00000
    342       0.1119      2.00000
    343       0.1427      2.00000
    344       0.1548      2.00000
    345       0.1635      2.00000
    346       0.1726      2.00000
    347       0.1778      2.00000
    348       0.1843      2.00000
    349       0.2060      2.00000
    350       0.2158      2.00000
    351       0.2318      2.00000
    352       0.2325      2.00000
    353       0.2768      2.00000
    354       0.2983      2.00000
    355       0.3178      2.00000
    356       0.3323      2.00000
    357       0.3399      2.00000
    358       0.4255      2.00000
    359       0.4316      2.00000
    360       0.4489      2.00000
    361       0.4764      2.00000
    362       0.4924      2.00000
    363       0.4989      2.00000
    364       0.5070      2.00000
    365       0.5237      2.00000
    366       0.5646      2.00000
    367       0.8479      2.00000
    368       0.8719      2.00000
    369       0.9117      2.00000
    370       0.9222      2.00000
    371       0.9400      2.00000
    372       0.9692      2.00000
    373       0.9889      2.00000
    374       1.0105      2.00000
    375       1.0656      2.00000
    376       1.0678      2.00000
    377       1.0892      2.00000
    378       1.0989      2.00000
    379       1.1218      2.00000
    380       1.1400      2.00000
    381       1.1559      2.00000
    382       1.1613      2.00000
    383       1.1723      2.00000
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    385       1.2111      2.00000
    386       1.2137      2.00000
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    388       1.2192      2.00000
    389       1.2483      2.00000
    390       1.2522      2.00000
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    392       1.2705      2.00000
    393       1.2866      2.00000
    394       1.3058      2.00000
    395       1.3083      2.00000
    396       1.3199      2.00000
    397       1.3366      2.00000
    398       1.3423      2.00000
    399       1.3477      2.00000
    400       1.3686      2.00000
    401       1.3779      2.00000
    402       1.3942      2.00000
    403       1.4038      2.00000
    404       1.4121      2.00000
    405       1.4363      2.00000
    406       1.4477      2.00000
    407       1.4635      2.00000
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    409       1.4789      2.00000
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    411       1.5078      2.00000
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    413       1.5487      2.00000
    414       1.5532      2.00000
    415       1.5613      2.00000
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    417       1.5711      2.00000
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    420       1.5991      2.00000
    421       1.6110      2.00000
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    423       1.6409      2.00000
    424       1.6704      2.00000
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    426       1.7400      2.00000
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    429       1.7968      2.00000
    430       1.8021      2.00000
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    432       1.8172      2.00000
    433       7.6118      0.00000
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    436       8.1891      0.00000
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    439       8.4435      0.00000
    440       8.4522      0.00000
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    442       8.4849      0.00000
    443       8.5189      0.00000
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    445       8.5643      0.00000
    446       8.6048      0.00000
    447       8.6386      0.00000
    448       8.6649      0.00000
    449       8.6895      0.00000
    450       8.7527      0.00000
    451       8.7582      0.00000
    452       8.7719      0.00000
    453       8.8189      0.00000
    454       8.8463      0.00000
    455       8.8803      0.00000
    456       8.8819      0.00000
    457       8.8847      0.00000
    458       8.8892      0.00000
    459       8.9219      0.00000
    460       8.9221      0.00000
    461       8.9418      0.00000
    462       8.9826      0.00000
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    464       8.9934      0.00000
    465       9.0193      0.00000
    466       9.0711      0.00000
    467       9.0902      0.00000
    468       9.0923      0.00000
    469       9.1312      0.00000
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    471       9.1398      0.00000
    472       9.1528      0.00000
    473       9.1577      0.00000
    474       9.1951      0.00000
    475       9.2134      0.00000
    476       9.2306      0.00000
    477       9.2354      0.00000
    478       9.2601      0.00000
    479       9.2603      0.00000
    480       9.2750      0.00000
    481       9.3123      0.00000
    482       9.3255      0.00000
    483       9.3304      0.00000
    484       9.3604      0.00000
    485       9.3610      0.00000
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    488       9.3808      0.00000
    489       9.3812      0.00000
    490       9.3960      0.00000
    491       9.4092      0.00000
    492       9.4104      0.00000
    493       9.4239      0.00000
    494       9.4316      0.00000
    495       9.4383      0.00000
    496       9.4450      0.00000
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    500       9.4813      0.00000
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    519       9.8039      0.00000
    520       9.8452      0.00000
    521       9.8485      0.00000
    522       9.8687      0.00000

 k-point     3 :       0.0000    0.5000    0.0000
  band No.  band energies     occupation 
      1     -36.0573      2.00000
      2     -36.0566      2.00000
      3     -36.0130      2.00000
      4     -36.0122      2.00000
      5     -35.9938      2.00000
      6     -35.9931      2.00000
      7     -35.9885      2.00000
      8     -35.9883      2.00000
      9     -35.9513      2.00000
     10     -35.9508      2.00000
     11     -35.9142      2.00000
     12     -35.9136      2.00000
     13     -35.8220      2.00000
     14     -35.8218      2.00000
     15     -35.7957      2.00000
     16     -35.7953      2.00000
     17     -35.7473      2.00000
     18     -35.7472      2.00000
     19     -35.7439      2.00000
     20     -35.7438      2.00000
     21     -35.7387      2.00000
     22     -35.7387      2.00000
     23     -35.7326      2.00000
     24     -35.7324      2.00000
     25     -35.7266      2.00000
     26     -35.7261      2.00000
     27     -35.7144      2.00000
     28     -35.7139      2.00000
     29     -35.7116      2.00000
     30     -35.7105      2.00000
     31     -18.3156      2.00000
     32     -18.3049      2.00000
     33     -18.3002      2.00000
     34     -18.2980      2.00000
     35     -18.2857      2.00000
     36     -18.2778      2.00000
     37     -18.2553      2.00000
     38     -18.2346      2.00000
     39     -18.2314      2.00000
     40     -18.2115      2.00000
     41     -18.2106      2.00000
     42     -18.2053      2.00000
     43     -18.1633      2.00000
     44     -18.1558      2.00000
     45     -18.1352      2.00000
     46     -18.1298      2.00000
     47     -18.1190      2.00000
     48     -18.0337      2.00000
     49     -17.4124      2.00000
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    195     -14.7252      2.00000
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    198     -14.6447      2.00000
    199      -5.1917      2.00000
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    216      -4.7400      2.00000
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    218      -3.3128      2.00000
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    220      -3.2254      2.00000
    221      -3.2053      2.00000
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    224      -2.9938      2.00000
    225      -2.9822      2.00000
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    230      -2.9130      2.00000
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    234      -2.8660      2.00000
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    238      -2.8264      2.00000
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    240      -2.8055      2.00000
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    242      -2.7855      2.00000
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    244      -2.6714      2.00000
    245      -2.6575      2.00000
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    250      -2.6120      2.00000
    251      -2.5843      2.00000
    252      -2.5754      2.00000
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    255      -2.4907      2.00000
    256      -2.4689      2.00000
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    264      -2.3742      2.00000
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    272      -2.2796      2.00000
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    274      -2.1519      2.00000
    275      -1.8696      2.00000
    276      -1.7240      2.00000
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    278      -0.9959      2.00000
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    280      -0.9829      2.00000
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    300      -0.5513      2.00000
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    330      -0.1549      2.00000
    331      -0.1039      2.00000
    332      -0.0938      2.00000
    333      -0.0504      2.00000
    334      -0.0458      2.00000
    335      -0.0412      2.00000
    336      -0.0310      2.00000
    337       0.0247      2.00000
    338       0.0483      2.00000
    339       0.0600      2.00000
    340       0.0960      2.00000
    341       0.1133      2.00000
    342       0.1170      2.00000
    343       0.1494      2.00000
    344       0.1527      2.00000
    345       0.1657      2.00000
    346       0.1696      2.00000
    347       0.1718      2.00000
    348       0.1871      2.00000
    349       0.2093      2.00000
    350       0.2191      2.00000
    351       0.2281      2.00000
    352       0.2304      2.00000
    353       0.2746      2.00000
    354       0.3089      2.00000
    355       0.3123      2.00000
    356       0.3383      2.00000
    357       0.3392      2.00000
    358       0.4187      2.00000
    359       0.4369      2.00000
    360       0.4537      2.00000
    361       0.4755      2.00000
    362       0.5010      2.00000
    363       0.5041      2.00000
    364       0.5086      2.00000
    365       0.5190      2.00000
    366       0.5631      2.00000
    367       0.8294      2.00000
    368       0.8618      2.00000
    369       0.9163      2.00000
    370       0.9251      2.00000
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    373       0.9921      2.00000
    374       1.0238      2.00000
    375       1.0669      2.00000
    376       1.0689      2.00000
    377       1.0925      2.00000
    378       1.1007      2.00000
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    380       1.1453      2.00000
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    383       1.1747      2.00000
    384       1.1949      2.00000
    385       1.2004      2.00000
    386       1.2187      2.00000
    387       1.2282      2.00000
    388       1.2305      2.00000
    389       1.2360      2.00000
    390       1.2459      2.00000
    391       1.2626      2.00000
    392       1.2651      2.00000
    393       1.2903      2.00000
    394       1.3000      2.00000
    395       1.3162      2.00000
    396       1.3168      2.00000
    397       1.3352      2.00000
    398       1.3429      2.00000
    399       1.3455      2.00000
    400       1.3649      2.00000
    401       1.3716      2.00000
    402       1.3890      2.00000
    403       1.4039      2.00000
    404       1.4173      2.00000
    405       1.4364      2.00000
    406       1.4425      2.00000
    407       1.4688      2.00000
    408       1.4716      2.00000
    409       1.4831      2.00000
    410       1.4836      2.00000
    411       1.5069      2.00000
    412       1.5216      2.00000
    413       1.5487      2.00000
    414       1.5491      2.00000
    415       1.5511      2.00000
    416       1.5679      2.00000
    417       1.5691      2.00000
    418       1.5869      2.00000
    419       1.5931      2.00000
    420       1.6030      2.00000
    421       1.6108      2.00000
    422       1.6316      2.00000
    423       1.6360      2.00000
    424       1.6668      2.00000
    425       1.6680      2.00000
    426       1.7410      2.00000
    427       1.7737      2.00000
    428       1.7805      2.00000
    429       1.7967      2.00000
    430       1.8013      2.00000
    431       1.8044      2.00000
    432       1.8179      2.00000
    433       7.6089      0.00000
    434       8.1123      0.00000
    435       8.1260      0.00000
    436       8.1735      0.00000
    437       8.1978      0.00000
    438       8.4131      0.00000
    439       8.4472      0.00000
    440       8.4559      0.00000
    441       8.4710      0.00000
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    443       8.5218      0.00000
    444       8.5511      0.00000
    445       8.5556      0.00000
    446       8.6040      0.00000
    447       8.6332      0.00000
    448       8.6546      0.00000
    449       8.6713      0.00000
    450       8.7568      0.00000
    451       8.7710      0.00000
    452       8.7876      0.00000
    453       8.8303      0.00000
    454       8.8426      0.00000
    455       8.8782      0.00000
    456       8.8805      0.00000
    457       8.8953      0.00000
    458       8.9003      0.00000
    459       8.9146      0.00000
    460       8.9235      0.00000
    461       8.9349      0.00000
    462       8.9729      0.00000
    463       8.9793      0.00000
    464       8.9883      0.00000
    465       9.0234      0.00000
    466       9.0778      0.00000
    467       9.0814      0.00000
    468       9.0919      0.00000
    469       9.1291      0.00000
    470       9.1427      0.00000
    471       9.1461      0.00000
    472       9.1632      0.00000
    473       9.1657      0.00000
    474       9.1797      0.00000
    475       9.2145      0.00000
    476       9.2296      0.00000
    477       9.2359      0.00000
    478       9.2434      0.00000
    479       9.2565      0.00000
    480       9.2763      0.00000
    481       9.2998      0.00000
    482       9.3188      0.00000
    483       9.3202      0.00000
    484       9.3463      0.00000
    485       9.3612      0.00000
    486       9.3626      0.00000
    487       9.3661      0.00000
    488       9.3902      0.00000
    489       9.3911      0.00000
    490       9.3964      0.00000
    491       9.4058      0.00000
    492       9.4060      0.00000
    493       9.4288      0.00000
    494       9.4407      0.00000
    495       9.4486      0.00000
    496       9.4541      0.00000
    497       9.4571      0.00000
    498       9.4783      0.00000
    499       9.4789      0.00000
    500       9.4888      0.00000
    501       9.4925      0.00000
    502       9.5014      0.00000
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    504       9.5502      0.00000
    505       9.5633      0.00000
    506       9.5763      0.00000
    507       9.5898      0.00000
    508       9.6108      0.00000
    509       9.6407      0.00000
    510       9.6533      0.00000
    511       9.6743      0.00000
    512       9.6918      0.00000
    513       9.7027      0.00000
    514       9.7127      0.00000
    515       9.7487      0.00000
    516       9.7489      0.00000
    517       9.7581      0.00000
    518       9.7882      0.00000
    519       9.8109      0.00000
    520       9.8389      0.00000
    521       9.8405      0.00000
    522       9.8703      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
 12.378 -15.077   0.025  -0.065  -0.042  -0.032   0.082   0.053
-15.077  18.384  -0.032   0.083   0.053   0.040  -0.105  -0.067
  0.025  -0.032  -8.571   0.028   0.020  10.315  -0.037  -0.027
 -0.065   0.083   0.028  -8.646  -0.052  -0.037  10.415   0.070
 -0.042   0.053   0.020  -0.052  -8.599  -0.027   0.070  10.352
 -0.032   0.040  10.315  -0.037  -0.027 -12.263   0.050   0.036
  0.082  -0.105  -0.037  10.415   0.070   0.050 -12.398  -0.094
  0.053  -0.067  -0.027   0.070  10.352   0.036  -0.094 -12.314
 total augmentation occupancy for first ion, spin component:           1
  2.915   0.520  -0.094   0.247   0.162  -0.040   0.109   0.071
  0.520   0.137  -0.089   0.232   0.150  -0.022   0.060   0.039
 -0.094  -0.089   2.211  -0.041  -0.043   0.264  -0.039  -0.031
  0.247   0.232  -0.041   2.374   0.109  -0.039   0.376   0.078
  0.162   0.150  -0.043   0.109   2.256  -0.031   0.078   0.303
 -0.040  -0.022   0.264  -0.039  -0.031   0.036  -0.012  -0.009
  0.109   0.060  -0.039   0.376   0.078  -0.012   0.069   0.023
  0.071   0.039  -0.031   0.078   0.303  -0.009   0.023   0.048


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


    CHARGE:  cpu time    0.04: real time    0.04
    FORLOC:  cpu time    0.01: real time    0.01
    FORNL :  cpu time    0.44: real time    0.44
    STRESS:  cpu time    1.33: real time    1.33
    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  3158.96112  3158.96112  3158.96112
  Ewald  -16827.49133-16866.53113-15847.47443    26.81559     3.82274   -80.34537
  Hartree  5626.63804  5602.15691  6062.12643    13.16733     0.75397   -21.70435
  E(xc)   -4053.14539 -4053.29875 -4048.51970     0.08154    -0.02550    -0.28135
  Local   -2061.91184 -2002.48562 -3395.78903   -38.52379    -6.35803    84.79647
  n-local -2180.39582 -2180.86039 -2195.67016    -0.13578     0.46576    -0.32848
  augment  1164.03577  1164.30724  1164.06420    -0.01787     0.09803     1.09084
  Kinetic 15126.57017 15133.84091 15056.58475    -0.92057     1.18410    18.02788
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total     -46.73928   -43.90972   -45.71683     0.46645    -0.05894     1.25563
  in kB     -45.70508   -42.93813   -44.70525     0.45613    -0.05764     1.22785
  external pressure =      -44.45 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
 -----------------------------------------------------------------------------------------------
   0.870E+02 0.217E+00 0.102E+03   -.104E+03 0.101E+02 -.128E+03   0.171E+02 -.103E+02 0.266E+02   -.712E-03 -.423E-03 0.112E-02
   0.834E+02 -.204E+01 0.918E+02   -.986E+02 0.134E+02 -.120E+03   0.152E+02 -.113E+02 0.277E+02   0.840E-04 -.232E-03 -.250E-03
   0.930E+02 0.636E+01 0.112E+03   -.110E+03 0.306E+01 -.139E+03   0.173E+02 -.942E+01 0.270E+02   -.645E-03 -.526E-03 0.601E-03
   -.930E+02 -.636E+01 -.112E+03   0.110E+03 -.306E+01 0.139E+03   -.173E+02 0.943E+01 -.270E+02   0.634E-03 0.509E-03 -.626E-03
   -.834E+02 0.204E+01 -.918E+02   0.986E+02 -.134E+02 0.119E+03   -.152E+02 0.113E+02 -.277E+02   -.102E-03 0.226E-03 0.272E-03
   -.870E+02 -.214E+00 -.102E+03   0.104E+03 -.101E+02 0.128E+03   -.171E+02 0.103E+02 -.266E+02   0.694E-03 0.415E-03 -.121E-02
   -.444E+02 0.760E+02 0.995E+02   0.445E+02 -.957E+02 -.127E+03   -.139E+00 0.196E+02 0.275E+02   -.716E-03 0.109E-03 -.768E-03
   -.401E+02 0.751E+02 0.923E+02   0.385E+02 -.944E+02 -.120E+03   0.164E+01 0.193E+02 0.275E+02   0.805E-04 0.102E-03 -.623E-03
   -.514E+02 0.790E+02 0.110E+03   0.529E+02 -.992E+02 -.137E+03   -.147E+01 0.202E+02 0.267E+02   -.792E-03 0.275E-03 0.189E-03
   0.514E+02 -.790E+02 -.110E+03   -.529E+02 0.992E+02 0.137E+03   0.146E+01 -.202E+02 -.267E+02   0.808E-03 -.275E-03 -.198E-03
   0.401E+02 -.751E+02 -.923E+02   -.385E+02 0.944E+02 0.120E+03   -.164E+01 -.193E+02 -.275E+02   -.686E-04 -.111E-03 0.645E-03
   0.444E+02 -.760E+02 -.995E+02   -.445E+02 0.957E+02 0.127E+03   0.138E+00 -.196E+02 -.275E+02   0.750E-03 -.115E-03 0.694E-03
   -.418E+02 -.782E+02 0.100E+03   0.589E+02 0.875E+02 -.128E+03   -.171E+02 -.923E+01 0.276E+02   0.266E-03 0.377E-03 -.858E-04
   -.429E+02 -.718E+02 0.931E+02   0.601E+02 0.797E+02 -.121E+03   -.171E+02 -.787E+01 0.278E+02   0.106E-03 -.641E-04 -.242E-03
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   -.300E+02 0.310E+02 0.400E+01   0.288E+02 -.316E+02 -.382E+01   0.121E+01 0.590E+00 -.196E+00   -.836E-04 -.630E-04 -.462E-03
   -.112E+01 -.174E+00 0.722E+02   0.129E+01 0.232E+00 -.800E+02   -.174E+00 -.535E-01 0.785E+01   -.164E-05 0.141E-04 0.937E-04
   -.160E+00 0.123E+00 -.707E+02   0.181E+00 -.137E+00 0.786E+02   -.242E-01 0.158E-01 -.789E+01   -.145E-04 -.254E-05 0.115E-03
   0.201E+02 0.242E+01 -.661E+02   -.231E+02 -.282E+01 0.733E+02   0.292E+01 0.429E+00 -.719E+01   -.259E-04 0.443E-04 -.765E-04
   -.201E+02 -.242E+01 0.662E+02   0.230E+02 0.282E+01 -.734E+02   -.291E+01 -.427E+00 0.720E+01   0.264E-04 -.448E-04 0.520E-04
   0.159E+00 -.121E+00 0.707E+02   -.180E+00 0.135E+00 -.786E+02   0.240E-01 -.157E-01 0.789E+01   0.154E-04 0.223E-05 -.112E-03
   0.113E+01 0.174E+00 -.722E+02   -.130E+01 -.231E+00 0.800E+02   0.175E+00 0.536E-01 -.785E+01   0.259E-05 -.153E-04 -.983E-04
 -----------------------------------------------------------------------------------------------
   0.430E-01 -.897E-02 0.135E-01   0.746E-13 -.830E-13 -.711E-13   -.421E-01 0.115E-01 -.124E-01   0.398E-04 -.254E-04 -.407E-04
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      2.84212      0.71366      0.48610        -0.018204     -0.008218     -0.006761
      2.95753      0.75169      7.35222        -0.005035     -0.004895      0.008336
      2.84772      0.68934     14.30826        -0.008837     -0.009647      0.008602
      1.92960      7.58293      6.42640         0.008779      0.010852     -0.008270
      1.82034      7.52090     13.38231         0.004562      0.005147     -0.009564
      1.93554      7.55889     20.24832         0.018097      0.008482      0.006454
      7.53245      2.13117      0.46519        -0.014114     -0.008842      0.010990
      7.44393      2.16383      7.36827        -0.001752      0.012555      0.003676
      7.58102      2.10976     14.31968        -0.004498     -0.006903     -0.012140
     -2.80335      6.16276      6.41491         0.003805      0.005840      0.012431
     -2.66628      6.10862     13.36630         0.001188     -0.013275     -0.005034
     -2.75524      6.14129     20.26939         0.013834      0.008926     -0.011163
      3.94032      5.39931      0.45716        -0.004722      0.016516     -0.028879
      3.93520      5.34531      7.36279        -0.001458     -0.002745      0.000310
      3.93931      5.45917     14.30235        -0.006154     -0.003090     -0.021539
      0.83835      2.81313      6.43210         0.006582      0.003015      0.021876
      0.84245      2.92708     13.37183         0.002271      0.002978     -0.001842
      0.83698      2.87312     20.27736         0.005001     -0.016574      0.029165
      1.87803      7.55824      3.91953         0.006708     -0.011133     -0.005461
      1.99818      7.63189     10.88939        -0.007425     -0.000033      0.001878
      1.87959      7.55360     17.74378        -0.014877      0.001001     -0.000843
      2.89747      0.71860      2.99059         0.014033     -0.000351      0.002605
      2.77941      0.64048      9.84509         0.007445     -0.000015     -0.001880
      2.89960      0.71419     16.81518        -0.006529      0.012422      0.005073
     -2.67452      6.09918      3.91851        -0.012314     -0.003977      0.007957
     -2.77347      6.15888     10.86800        -0.006986      0.006881     -0.008888
     -2.76766      6.15685     17.76380         0.007716      0.019924      0.018963
      7.54489      2.11573      2.97076        -0.007987     -0.021040     -0.017116
      7.55137      2.11351      9.86652         0.006677     -0.006558      0.008769
      7.45197      2.17327     16.81611         0.011556      0.002908     -0.007441
      0.81274      2.88460      3.93502         0.015154     -0.001620     -0.013441
      0.82018      2.75618     10.87552         0.001530     -0.003335     -0.007298
      0.82181      2.78716     17.77466         0.032570     -0.005396     -0.001494
      3.95561      5.48516      2.95988        -0.031760      0.005943      0.002675
      3.95755      5.51638      9.85905        -0.002042      0.002998      0.007061
      3.96469      5.38770     16.79946        -0.013446      0.001873      0.014549
     -0.85887      4.04191      1.72750         0.000425     -0.020957      0.005823
     -0.83826      4.01957      8.62083        -0.003534      0.002958      0.001354
     -0.85372      4.04796     15.56752        -0.002981     -0.018337      0.012467
      5.63130      4.22451      5.16715         0.000792      0.016124     -0.012147
      5.61604      4.25286     12.11362         0.001557     -0.004248     -0.001219
      5.63629      4.23054     19.00701        -0.003613      0.018396     -0.005899
      1.70538      5.50452      1.73028         0.024601      0.000325     -0.014911
      1.71075      5.53546      8.64182        -0.001620      0.000488     -0.003181
      1.71109      5.51316     15.56479         0.013626     -0.012227     -0.008074
      3.06648      2.75920      5.16959        -0.011196      0.011775      0.007997
      3.06690      2.73688     12.09278         0.003891     -0.001392      0.003411
      3.07194      2.76803     19.00434        -0.020783     -0.001442      0.014784
     -0.88956      6.98841      1.72039         0.015223      0.007965      0.008090
     -0.87256      6.98393      8.60734        -0.000847     -0.006264      0.010107
     -0.85841      6.99535     15.55434         0.006288      0.003400     -0.014365
      5.63590      1.27712      5.18025        -0.006339     -0.002225      0.014582
      5.65022      1.28846     12.12715         0.000339      0.008805     -0.010106
      5.66708      1.28397     19.01410        -0.016084     -0.003596     -0.008396
      5.03075      1.01111      1.69545        -0.011580     -0.002592     -0.002495
      5.02445      1.01678      8.73437         0.005321     -0.000274      0.001536
      5.02577      1.03603     15.52622        -0.005699      0.006341     -0.017278
     -0.24825      7.23634      5.20818         0.005648     -0.004256      0.017453
     -0.24675      7.25562     12.00036        -0.004292      0.000646     -0.001844
     -0.25344      7.26138     19.03945         0.013186      0.003891      0.002339
      6.14329      3.79819      1.73393        -0.011362      0.025325      0.001683
      6.15155      3.85293      8.69171         0.005165      0.004110      0.002746
      6.14393      3.83275     15.48227         0.005383      0.020178      0.019494
     -1.36631      4.43977      5.25227        -0.006946     -0.020917     -0.018829
     -1.37380      4.41950     12.04295        -0.005683     -0.004123     -0.002840
     -1.36594      4.47441     19.00058         0.010372     -0.025009     -0.001539
      3.17605      3.40641      1.76947        -0.012864     -0.001829     -0.006829
      3.14361      3.40511      8.73174        -0.000838      0.004822      0.002209
      3.15612      3.39497     15.52580        -0.007195      0.003099     -0.010199
      1.62139      4.87737      5.20863         0.008268     -0.004046      0.010111
      1.63416      4.86733     12.00296         0.000818     -0.005786     -0.002131
      1.60125      4.86605     18.96506         0.013157      0.000291      0.007214
      0.04951      0.00362      1.62652         0.017374     -0.009383     -0.028077
      9.54731      0.00318      8.26673        -0.000585      0.001159      0.005033
     -4.78051      8.26986     15.79280        -0.003897     -0.005241     -0.006915
      0.00575      0.00254      4.94198         0.004167      0.005376      0.003876
     -4.76967      8.26931     12.46772         0.000726     -0.001324     -0.004935
     -0.04850     -0.00363     19.10792        -0.019017      0.009121      0.032364
      1.20588      2.13795      1.77614         0.002648      0.008717     -0.000166
      1.18334      2.04405      8.64722         0.001752     -0.001662     -0.002639
      1.19094      2.07220     15.54189        -0.003435      0.000006      0.007428
      3.58655      6.20017      5.19269         0.002940      0.000258     -0.007246
      3.59430      6.22840     12.08737        -0.002038      0.001811      0.002351
      3.57150      6.13415     18.95827        -0.002905     -0.008216      0.000337
      7.18494     -0.00760      1.73179         0.002669      0.005129      0.008147
      7.18665      0.00598      8.64933         0.005383      0.002781      0.006774
      7.15418     -0.00049     15.54393        -0.003639      0.006304     -0.003308
      2.39940      0.00057      5.19064         0.003313     -0.007024      0.003164
     -2.40894      8.26644     12.08524        -0.005442     -0.003022     -0.006883
      2.36835      0.00761     19.00288        -0.002906     -0.005454     -0.008080
     -3.56076      6.14834      1.75985         0.001776      0.005541     -0.000146
      5.95165      6.23249      8.64616         0.004040     -0.004860     -0.011903
     -3.57591      6.19902     15.53614         0.000081     -0.007625      0.000565
      8.35337      2.07347      5.19842         0.000635      0.007879     -0.000647
     -1.17392      2.04000     12.08841        -0.004062      0.004942      0.011883
     -1.21411      2.12431     18.97469        -0.001155     -0.005618      0.000401
      0.02524      5.51832      6.92776        -0.016865     -0.011064     -0.005154
      0.01584      5.51454     13.81202        -0.007313      0.004707     -0.001187
      0.00990      5.51480      0.01091        -0.015852     -0.001051     -0.000675
      4.76174      2.75782      6.92257         0.007118     -0.004658      0.001670
      4.75246      2.75416     13.80677         0.016974      0.011015      0.004798
      4.76746      2.75759     20.72367         0.015728      0.000997      0.000912
      4.77729      2.71903      3.47305         0.006862     -0.004255     -0.008753
      4.80077      2.76471     10.40396        -0.006021     -0.001874     -0.003790
      4.79938      2.75320     17.27336        -0.013835     -0.011994     -0.000079
     -0.02197      5.51913      3.46114         0.013740      0.012171      0.000188
     -0.02304      5.50773     10.33060         0.005915      0.001652      0.003841
      0.00031      5.55363     17.26152        -0.007199      0.004104      0.008300
      3.66496      0.24988      1.72251         0.008299      0.001054      0.009476
      3.67000      0.24457      8.63639         0.000048      0.013075     -0.016121
      3.67337      0.25296     15.55117        -0.001892     -0.000947      0.007743
      1.10411      8.01955      5.18343         0.002460     -0.004405     -0.007840
      1.10771      8.02788     12.09815         0.000295     -0.015724      0.017409
      1.11242      8.02259     19.01204        -0.008199     -0.007305     -0.010347
      7.50998      3.04008      1.72223         0.006413      0.017366      0.018803
      7.49629      3.05968      8.63501        -0.004629     -0.010556     -0.002246
      7.50250      3.06298     15.54217        -0.003615      0.003923      0.011488
     -2.72499      5.20943      5.19248         0.008133      0.000746     -0.013193
     -2.71858      5.21274     12.09953         0.007939      0.012108      0.003807
     -2.73273      5.23242     19.01232        -0.001714     -0.014319     -0.020602
      3.16070      4.96907      1.72864        -0.000242      0.019415      0.010266
      3.15342      4.96533      8.64926         0.016746     -0.000505     -0.013019
      3.15608      4.95685     15.54538        -0.004535     -0.006872     -0.005553
      1.62154      3.31547      5.18905        -0.001284      0.008319      0.004501
      1.62431      3.30707     12.08537        -0.019388      0.002440      0.013765
      1.61668      3.30335     19.00593        -0.004065     -0.017571     -0.011694
      0.02732      0.00952      3.96233        -0.003530      0.003846     -0.007076
     -4.76624      8.26710     13.44575        -0.003353      0.002048      0.004807
      9.14101     -0.05859     20.01447        -0.010832      0.029973     -0.011458
      0.41075      0.05837      0.71950         0.012485     -0.029519      0.007220
      9.54391      0.00539      7.28871         0.003258     -0.002065     -0.005028
     -4.80221      8.26288     16.77238         0.003553     -0.003907      0.010005
 -----------------------------------------------------------------------------------
    total drift:                                0.000888      0.002464      0.001077


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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -934.61499685 eV

  energy  without entropy=     -934.61499685  energy(sigma->0) =     -934.61499685
 
 d Force = 0.9676784E-03[ 0.790E-03, 0.115E-02]  d Energy = 0.9767213E-03-0.904E-05
 d Force =-0.4900164E-01[-0.507E-01,-0.473E-01]  d Ewald  =-0.4900045E-01-0.119E-05


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


    POTLOK:  cpu time    0.04: real time    0.04


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


 stress matrix after NEB project (eV)
    -46.73928      0.46645      1.25563
      0.46645    -43.90972     -0.05894
      1.25563     -0.05894    -45.71683
  FORCES: max atom, RMS     0.038630    0.017185
  FORCE total and by dimension    0.197440    0.032570
  Stress total and by dimension   78.779741   46.739277
 Conjugate gradient step on ions:
 trial-energy change:   -0.000977  1 .order   -0.000968   -0.001145   -0.000790
  (g-gl).g = 0.169E-02      g.g   = 0.145E-02  gl.gl    = 0.150E-02
 g(Force)  = 0.145E-02   g(Stress)= 0.000E+00 ortho     = 0.228E-03
 gamma     =   1.12518
 trial     =   0.66957
 opt step  =   1.73633  (harmonic =   2.15888) maximal distance =0.00371580
 next E    =  -934.615663   (d E  =  -0.00164)


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


    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   :      61322.78 KBytes
  max/ min on nodes  :       5747.23       4784.12

    ORTHCH:  cpu time    0.24: real time    0.24
     LOOP+:  cpu time   12.34: real time   12.41


----------------------------------------- Iteration   36(   1)  ---------------------------------------


    POTLOK:  cpu time    0.03: real time    0.03
    SETDIJ:  cpu time    0.01: real time    0.01
     EDDAV:  cpu time    1.74: real time    1.74
       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    1.82: real time    1.83

 eigenvalue-minimisations  :  4176
 total energy-change (2. order) : 0.1204902E-02  (-0.8926945E-01)
 number of electron     863.9999953 magnetization 
 augmentation part      122.8596655 magnetization 

 Broyden mixing:
  rms(total) = 0.23539E-01    rms(broyden)= 0.23443E-01
  rms(prec ) = 0.23939E-01
  weight for this iteration     100.00

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      3158.96111844
  Ewald energy   TEWEN  =    -49540.94348098
  -Hartree energ DENC   =    -17290.94280452
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      3631.59054058
  PAW double counting   =    101748.26780252  -101744.50669456
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -8039.72655760
  atomic energy  EATOM  =     67142.68628395
  ---------------------------------------------------
  free energy    TOTEN  =      -934.61379217 eV

  energy without entropy =     -934.61379217  energy(sigma->0) =     -934.61379217


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




----------------------------------------- Iteration   36(   2)  ---------------------------------------


    POTLOK:  cpu time    0.03: real time    0.03
    SETDIJ:  cpu time    0.01: real time    0.01
    EDDIAG:  cpu time    0.34: real time    0.34
  RMM-DIIS:  cpu time    0.73: real time    0.73
    ORTHCH:  cpu time    0.12: real time    0.12
       DOS:  cpu time    0.00: real time    0.00
    CHARGE:  cpu time    0.04: real time    0.04
    MIXING:  cpu time    0.00: real time    0.00
    --------------------------------------------
      LOOP:  cpu time    1.27: real time    1.28

 eigenvalue-minimisations  :  4176
 total energy-change (2. order) :-0.2241769E-02  (-0.2618587E-02)
 number of electron     863.9999953 magnetization 
 augmentation part      122.8595712 magnetization 

 Broyden mixing:
  rms(total) = 0.89168E-02    rms(broyden)= 0.88879E-02
  rms(prec ) = 0.93240E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.0064
  1.0064

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      3158.96111844
  Ewald energy   TEWEN  =    -49540.94348098
  -Hartree energ DENC   =    -17290.98783455
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      3631.59293917
  PAW double counting   =    101752.43370858  -101748.67390354
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -8039.68486500
  atomic energy  EATOM  =     67142.68628395
  ---------------------------------------------------
  free energy    TOTEN  =      -934.61603394 eV

  energy without entropy =     -934.61603394  energy(sigma->0) =     -934.61603394


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




----------------------------------------- Iteration   36(   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  :  5162
 total energy-change (2. order) : 0.1844627E-03  (-0.8575696E-04)
 number of electron     863.9999953 magnetization 
 augmentation part      122.8595929 magnetization 

 Broyden mixing:
  rms(total) = 0.54407E-02    rms(broyden)= 0.54363E-02
  rms(prec ) = 0.57159E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.6474
  1.0438  2.2510

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      3158.96111844
  Ewald energy   TEWEN  =    -49540.94348098
  -Hartree energ DENC   =    -17291.00280261
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      3631.59345314
  PAW double counting   =    101753.12794213  -101749.36913707
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -8039.66922647
  atomic energy  EATOM  =     67142.68628395
  ---------------------------------------------------
  free energy    TOTEN  =      -934.61584948 eV

  energy without entropy =     -934.61584948  energy(sigma->0) =     -934.61584948


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




----------------------------------------- Iteration   36(   4)  ---------------------------------------


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

 eigenvalue-minimisations  :  4500
 total energy-change (2. order) : 0.3482655E-04  (-0.4828561E-04)
 number of electron     863.9999953 magnetization 
 augmentation part      122.8596319 magnetization 

 Broyden mixing:
  rms(total) = 0.20069E-02    rms(broyden)= 0.20047E-02
  rms(prec ) = 0.21288E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.3180
  2.2175  0.8931  0.8434

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      3158.96111844
  Ewald energy   TEWEN  =    -49540.94348098
  -Hartree energ DENC   =    -17291.02141580
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      3631.59421544
  PAW double counting   =    101754.07762892  -101750.31998879
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -8039.65017583
  atomic energy  EATOM  =     67142.68628395
  ---------------------------------------------------
  free energy    TOTEN  =      -934.61581465 eV

  energy without entropy =     -934.61581465  energy(sigma->0) =     -934.61581465


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




----------------------------------------- Iteration   36(   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    1.19: real time    1.19
    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    1.74

 eigenvalue-minimisations  :  6517
 total energy-change (2. order) : 0.1103785E-04  (-0.3804397E-05)
 number of electron     863.9999953 magnetization 
 augmentation part      122.8596162 magnetization 

 Broyden mixing:
  rms(total) = 0.11135E-02    rms(broyden)= 0.11134E-02
  rms(prec ) = 0.11769E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.4252
  2.3219  0.8756  1.2517  1.2517

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      3158.96111844
  Ewald energy   TEWEN  =    -49540.94348098
  -Hartree energ DENC   =    -17291.02152837
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      3631.59424087
  PAW double counting   =    101754.19092677  -101750.43323989
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -8039.65012439
  atomic energy  EATOM  =     67142.68628395
  ---------------------------------------------------
  free energy    TOTEN  =      -934.61580362 eV

  energy without entropy =     -934.61580362  energy(sigma->0) =     -934.61580362


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




----------------------------------------- Iteration   36(   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    0.98: real time    0.99
    ORTHCH:  cpu time    0.12: real time    0.12
       DOS:  cpu time    0.00: real time    0.00
    CHARGE:  cpu time    0.04: real time    0.04
    MIXING:  cpu time    0.00: real time    0.00
    --------------------------------------------
      LOOP:  cpu time    1.53: real time    1.54

 eigenvalue-minimisations  :  5514
 total energy-change (2. order) :-0.3411697E-06  (-0.3945664E-05)
 number of electron     863.9999953 magnetization 
 augmentation part      122.8595698 magnetization 

 Broyden mixing:
  rms(total) = 0.55391E-03    rms(broyden)= 0.55304E-03
  rms(prec ) = 0.59427E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.3723
  2.4390  1.0905  1.0905  1.1207  1.1207

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      3158.96111844
  Ewald energy   TEWEN  =    -49540.94348098
  -Hartree energ DENC   =    -17291.02172295
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      3631.59430023
  PAW double counting   =    101754.43806781  -101750.68021330
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -8039.65015715
  atomic energy  EATOM  =     67142.68628395
  ---------------------------------------------------
  free energy    TOTEN  =      -934.61580396 eV

  energy without entropy =     -934.61580396  energy(sigma->0) =     -934.61580396


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




----------------------------------------- Iteration   36(   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    0.90: real time    0.91
    ORTHCH:  cpu time    0.12: real time    0.12
       DOS:  cpu time    0.00: real time    0.00
    --------------------------------------------
      LOOP:  cpu time    1.40: real time    1.41

 eigenvalue-minimisations  :  4777
 total energy-change (2. order) : 0.4246103E-06  (-0.8850518E-06)
 number of electron     863.9999953 magnetization 
 augmentation part      122.8595698 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      3158.96111844
  Ewald energy   TEWEN  =    -49540.94348098
  -Hartree energ DENC   =    -17291.02113703
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      3631.59425510
  PAW double counting   =    101754.43883748  -101750.68092196
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -8039.65075853
  atomic energy  EATOM  =     67142.68628395
  ---------------------------------------------------
  free energy    TOTEN  =      -934.61580353 eV

  energy without entropy =     -934.61580353  energy(sigma->0) =     -934.61580353


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




 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 -71.5122       2 -71.4718       3 -71.5021       4 -71.5020       5 -71.4729
       6 -71.5128       7 -71.4981       8 -71.4700       9 -71.4753      10 -71.4753
      11 -71.4711      12 -71.4988      13 -71.4862      14 -71.4545      15 -71.4980
      16 -71.4977      17 -71.4560      18 -71.4869      19 -71.4654      20 -71.4855
      21 -71.4951      22 -71.4938      23 -71.4850      24 -71.4654      25 -71.4861
      26 -71.4903      27 -71.5259      28 -71.5247      29 -71.4898      30 -71.4860
      31 -71.5144      32 -71.4915      33 -71.5179      34 -71.5169      35 -71.4912
      36 -71.5146      37 -71.7454      38 -71.7350      39 -71.6927      40 -71.6907
      41 -71.7341      42 -71.7440      43 -71.7425      44 -71.7343      45 -71.7160
      46 -71.7137      47 -71.7333      48 -71.7412      49 -71.7112      50 -71.7314
      51 -71.7100      52 -71.7081      53 -71.7303      54 -71.7097      55 -71.6974
      56 -71.6967      57 -71.6960      58 -71.6963      59 -71.6978      60 -71.6986
      61 -71.7354      62 -71.6977      63 -71.6815      64 -71.6820      65 -71.6988
      66 -71.7364      67 -71.7375      68 -71.6901      69 -71.7008      70 -71.7011
      71 -71.6911      72 -71.7391      73 -71.3361      74 -71.0895      75 -71.1491
      76 -71.1487      77 -71.0900      78 -71.3366      79 -44.6648      80 -44.5869
      81 -44.6267      82 -44.6261      83 -44.5871      84 -44.6653      85 -44.7075
      86 -44.6027      87 -44.6120      88 -44.6116      89 -44.6030      90 -44.7080
      91 -44.6037      92 -44.5904      93 -44.6213      94 -44.6207      95 -44.5906
      96 -44.6037      97 -44.7899      98 -44.9530      99 -44.8781     100 -44.9512
     101 -44.7892     102 -44.8768     103 -44.8332     104 -44.8649     105 -44.8974
     106 -44.8982     107 -44.8663     108 -44.8353     109 -86.5518     110 -86.5433
     111 -86.5381     112 -86.5377     113 -86.5437     114 -86.5521     115 -86.5727
     116 -86.5439     117 -86.5306     118 -86.5303     119 -86.5444     120 -86.5731
     121 -86.5671     122 -86.5405     123 -86.5506     124 -86.5500     125 -86.5410
     126 -86.5676     127 -35.7898     128 -35.7636     129 -36.2630     130 -36.2612
     131 -35.7631     132 -35.7893
 
 
 
 E-fermi :   2.0554     XC(G=0): -10.0062     alpha+bet :-11.5698


 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -36.0599      2.00000
      2     -36.0580      2.00000
      3     -36.0136      2.00000
      4     -36.0128      2.00000
      5     -35.9925      2.00000
      6     -35.9913      2.00000
      7     -35.9876      2.00000
      8     -35.9862      2.00000
      9     -35.9531      2.00000
     10     -35.9510      2.00000
     11     -35.9125      2.00000
     12     -35.9118      2.00000
     13     -35.8270      2.00000
     14     -35.8266      2.00000
     15     -35.7934      2.00000
     16     -35.7929      2.00000
     17     -35.7497      2.00000
     18     -35.7491      2.00000
     19     -35.7446      2.00000
     20     -35.7440      2.00000
     21     -35.7363      2.00000
     22     -35.7359      2.00000
     23     -35.7331      2.00000
     24     -35.7330      2.00000
     25     -35.7262      2.00000
     26     -35.7256      2.00000
     27     -35.7141      2.00000
     28     -35.7136      2.00000
     29     -35.7109      2.00000
     30     -35.7100      2.00000
     31     -18.3183      2.00000
     32     -18.2987      2.00000
     33     -18.2953      2.00000
     34     -18.2786      2.00000
     35     -18.2696      2.00000
     36     -18.2593      2.00000
     37     -18.2558      2.00000
     38     -18.2474      2.00000
     39     -18.2445      2.00000
     40     -18.2240      2.00000
     41     -18.2220      2.00000
     42     -18.1719      2.00000
     43     -18.1655      2.00000
     44     -18.1592      2.00000
     45     -18.1520      2.00000
     46     -18.1474      2.00000
     47     -18.0712      2.00000
     48     -18.0646      2.00000
     49     -17.5637      2.00000
     50     -17.4502      2.00000
     51     -17.4439      2.00000
     52     -17.3008      2.00000
     53     -17.2925      2.00000
     54     -17.2746      2.00000
     55     -17.2432      2.00000
     56     -17.2410      2.00000
     57     -17.2347      2.00000
     58     -17.2346      2.00000
     59     -17.2280      2.00000
     60     -17.2267      2.00000
     61     -17.2127      2.00000
     62     -17.1864      2.00000
     63     -17.1814      2.00000
     64     -17.1793      2.00000
     65     -17.1784      2.00000
     66     -17.1708      2.00000
     67     -17.1617      2.00000
     68     -17.1477      2.00000
     69     -17.1296      2.00000
     70     -17.1133      2.00000
     71     -17.1062      2.00000
     72     -17.1042      2.00000
     73     -17.0872      2.00000
     74     -17.0857      2.00000
     75     -17.0799      2.00000
     76     -17.0789      2.00000
     77     -17.0769      2.00000
     78     -17.0712      2.00000
     79     -17.0703      2.00000
     80     -17.0531      2.00000
     81     -17.0505      2.00000
     82     -17.0433      2.00000
     83     -17.0407      2.00000
     84     -17.0381      2.00000
     85     -17.0363      2.00000
     86     -17.0295      2.00000
     87     -17.0271      2.00000
     88     -17.0047      2.00000
     89     -16.9919      2.00000
     90     -16.9620      2.00000
     91     -16.9610      2.00000
     92     -16.9491      2.00000
     93     -16.9346      2.00000
     94     -16.9340      2.00000
     95     -16.9253      2.00000
     96     -16.9177      2.00000
     97     -16.9061      2.00000
     98     -16.8961      2.00000
     99     -16.8914      2.00000
    100     -16.8890      2.00000
    101     -16.8858      2.00000
    102     -16.8820      2.00000
    103     -16.8818      2.00000
    104     -16.8750      2.00000
    105     -16.8732      2.00000
    106     -16.8690      2.00000
    107     -16.8624      2.00000
    108     -16.8621      2.00000
    109     -16.8541      2.00000
    110     -16.8502      2.00000
    111     -16.8493      2.00000
    112     -16.8448      2.00000
    113     -16.8443      2.00000
    114     -16.8399      2.00000
    115     -16.8345      2.00000
    116     -16.8037      2.00000
    117     -16.8035      2.00000
    118     -16.7919      2.00000
    119     -16.7827      2.00000
    120     -16.7763      2.00000
    121     -16.7713      2.00000
    122     -16.7365      2.00000
    123     -16.7285      2.00000
    124     -16.7018      2.00000
    125     -16.6945      2.00000
    126     -16.6932      2.00000
    127     -16.6845      2.00000
    128     -16.6839      2.00000
    129     -16.6823      2.00000
    130     -16.6736      2.00000
    131     -16.6441      2.00000
    132     -16.6428      2.00000
    133     -16.6390      2.00000
    134     -16.6269      2.00000
    135     -16.6140      2.00000
    136     -16.6117      2.00000
    137     -16.5966      2.00000
    138     -16.5934      2.00000
    139     -15.5864      2.00000
    140     -15.4427      2.00000
    141     -15.4413      2.00000
    142     -15.4353      2.00000
    143     -15.4230      2.00000
    144     -15.3888      2.00000
    145     -15.3819      2.00000
    146     -15.3812      2.00000
    147     -15.3726      2.00000
    148     -15.3584      2.00000
    149     -15.3496      2.00000
    150     -15.3473      2.00000
    151     -15.3245      2.00000
    152     -15.3183      2.00000
    153     -15.3177      2.00000
    154     -15.3029      2.00000
    155     -15.2552      2.00000
    156     -15.2407      2.00000
    157     -15.2373      2.00000
    158     -15.2302      2.00000
    159     -15.2297      2.00000
    160     -15.2239      2.00000
    161     -15.2210      2.00000
    162     -15.2049      2.00000
    163     -15.2044      2.00000
    164     -15.1887      2.00000
    165     -15.1874      2.00000
    166     -15.1871      2.00000
    167     -15.1838      2.00000
    168     -15.1790      2.00000
    169     -15.1700      2.00000
    170     -15.1693      2.00000
    171     -15.1669      2.00000
    172     -15.1630      2.00000
    173     -15.1425      2.00000
    174     -15.1408      2.00000
    175     -15.1095      2.00000
    176     -15.1027      2.00000
    177     -15.0912      2.00000
    178     -15.0868      2.00000
    179     -15.0839      2.00000
    180     -15.0801      2.00000
    181     -15.0800      2.00000
    182     -15.0577      2.00000
    183     -15.0554      2.00000
    184     -15.0412      2.00000
    185     -15.0384      2.00000
    186     -15.0340      2.00000
    187     -15.0329      2.00000
    188     -15.0176      2.00000
    189     -15.0123      2.00000
    190     -14.9709      2.00000
    191     -14.9522      2.00000
    192     -14.9462      2.00000
    193     -14.9310      2.00000
    194     -14.8230      2.00000
    195     -14.7409      2.00000
    196     -14.7218      2.00000
    197     -14.6524      2.00000
    198     -14.6397      2.00000
    199      -5.3272      2.00000
    200      -5.1829      2.00000
    201      -5.1764      2.00000
    202      -5.0005      2.00000
    203      -4.9934      2.00000
    204      -4.9337      2.00000
    205      -4.9255      2.00000
    206      -4.9106      2.00000
    207      -4.9066      2.00000
    208      -4.9059      2.00000
    209      -4.8916      2.00000
    210      -4.8518      2.00000
    211      -4.8429      2.00000
    212      -4.8272      2.00000
    213      -4.8214      2.00000
    214      -4.8203      2.00000
    215      -4.8193      2.00000
    216      -4.8125      2.00000
    217      -3.3188      2.00000
    218      -3.1325      2.00000
    219      -3.0830      2.00000
    220      -3.0706      2.00000
    221      -3.0353      2.00000
    222      -3.0214      2.00000
    223      -3.0158      2.00000
    224      -3.0155      2.00000
    225      -3.0052      2.00000
    226      -2.9944      2.00000
    227      -2.9920      2.00000
    228      -2.9801      2.00000
    229      -2.9786      2.00000
    230      -2.9716      2.00000
    231      -2.9664      2.00000
    232      -2.9335      2.00000
    233      -2.9293      2.00000
    234      -2.9260      2.00000
    235      -2.8661      2.00000
    236      -2.8452      2.00000
    237      -2.8168      2.00000
    238      -2.7778      2.00000
    239      -2.7734      2.00000
    240      -2.7503      2.00000
    241      -2.7482      2.00000
    242      -2.7197      2.00000
    243      -2.6890      2.00000
    244      -2.6557      2.00000
    245      -2.6521      2.00000
    246      -2.6394      2.00000
    247      -2.6379      2.00000
    248      -2.6308      2.00000
    249      -2.6071      2.00000
    250      -2.6011      2.00000
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    252      -2.5582      2.00000
    253      -2.5516      2.00000
    254      -2.5495      2.00000
    255      -2.5439      2.00000
    256      -2.5401      2.00000
    257      -2.4823      2.00000
    258      -2.4821      2.00000
    259      -2.4709      2.00000
    260      -2.4640      2.00000
    261      -2.4593      2.00000
    262      -2.4541      2.00000
    263      -2.4392      2.00000
    264      -2.4354      2.00000
    265      -2.4219      2.00000
    266      -2.4199      2.00000
    267      -2.4114      2.00000
    268      -2.4106      2.00000
    269      -2.4031      2.00000
    270      -2.3593      2.00000
    271      -2.3391      2.00000
    272      -2.3205      2.00000
    273      -2.3132      2.00000
    274      -2.1587      2.00000
    275      -1.8670      2.00000
    276      -1.7461      2.00000
    277      -1.1034      2.00000
    278      -1.0842      2.00000
    279      -1.0826      2.00000
    280      -1.0639      2.00000
    281      -1.0448      2.00000
    282      -1.0110      2.00000
    283      -0.8839      2.00000
    284      -0.8708      2.00000
    285      -0.8689      2.00000
    286      -0.8609      2.00000
    287      -0.7933      2.00000
    288      -0.7863      2.00000
    289      -0.7401      2.00000
    290      -0.7373      2.00000
    291      -0.7167      2.00000
    292      -0.6929      2.00000
    293      -0.6827      2.00000
    294      -0.6788      2.00000
    295      -0.6763      2.00000
    296      -0.6685      2.00000
    297      -0.6591      2.00000
    298      -0.6143      2.00000
    299      -0.5298      2.00000
    300      -0.5160      2.00000
    301      -0.5112      2.00000
    302      -0.5072      2.00000
    303      -0.5020      2.00000
    304      -0.4967      2.00000
    305      -0.4913      2.00000
    306      -0.4676      2.00000
    307      -0.4632      2.00000
    308      -0.4612      2.00000
    309      -0.4601      2.00000
    310      -0.4497      2.00000
    311      -0.4371      2.00000
    312      -0.4039      2.00000
    313      -0.3984      2.00000
    314      -0.3820      2.00000
    315      -0.3717      2.00000
    316      -0.3589      2.00000
    317      -0.3523      2.00000
    318      -0.3468      2.00000
    319      -0.3462      2.00000
    320      -0.3275      2.00000
    321      -0.3216      2.00000
    322      -0.3102      2.00000
    323      -0.2982      2.00000
    324      -0.2736      2.00000
    325      -0.2694      2.00000
    326      -0.2667      2.00000
    327      -0.2608      2.00000
    328      -0.2427      2.00000
    329      -0.0624      2.00000
    330      -0.0530      2.00000
    331       0.0121      2.00000
    332       0.0194      2.00000
    333       0.0409      2.00000
    334       0.0468      2.00000
    335       0.0474      2.00000
    336       0.0492      2.00000
    337       0.0524      2.00000
    338       0.0939      2.00000
    339       0.1080      2.00000
    340       0.1233      2.00000
    341       0.1245      2.00000
    342       0.1258      2.00000
    343       0.1417      2.00000
    344       0.1770      2.00000
    345       0.1802      2.00000
    346       0.1827      2.00000
    347       0.1924      2.00000
    348       0.2000      2.00000
    349       0.2027      2.00000
    350       0.2038      2.00000
    351       0.2351      2.00000
    352       0.2383      2.00000
    353       0.2599      2.00000
    354       0.2650      2.00000
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    513       9.7064      0.00000
    514       9.7239      0.00000
    515       9.7385      0.00000
    516       9.7526      0.00000
    517       9.7719      0.00000
    518       9.7966      0.00000
    519       9.8039      0.00000
    520       9.8366      0.00000
    521       9.8428      0.00000
    522       9.8636      0.00000

 k-point     4 :       0.5000    0.5000    0.0000
  band No.  band energies     occupation 
      1     -36.0598      2.00000
      2     -36.0580      2.00000
      3     -36.0136      2.00000
      4     -36.0128      2.00000
      5     -35.9925      2.00000
      6     -35.9913      2.00000
      7     -35.9876      2.00000
      8     -35.9862      2.00000
      9     -35.9531      2.00000
     10     -35.9510      2.00000
     11     -35.9125      2.00000
     12     -35.9118      2.00000
     13     -35.8270      2.00000
     14     -35.8266      2.00000
     15     -35.7934      2.00000
     16     -35.7929      2.00000
     17     -35.7497      2.00000
     18     -35.7491      2.00000
     19     -35.7446      2.00000
     20     -35.7440      2.00000
     21     -35.7363      2.00000
     22     -35.7359      2.00000
     23     -35.7331      2.00000
     24     -35.7330      2.00000
     25     -35.7262      2.00000
     26     -35.7256      2.00000
     27     -35.7141      2.00000
     28     -35.7136      2.00000
     29     -35.7109      2.00000
     30     -35.7099      2.00000
     31     -18.3123      2.00000
     32     -18.3115      2.00000
     33     -18.2938      2.00000
     34     -18.2933      2.00000
     35     -18.2833      2.00000
     36     -18.2818      2.00000
     37     -18.2359      2.00000
     38     -18.2342      2.00000
     39     -18.2267      2.00000
     40     -18.2254      2.00000
     41     -18.2237      2.00000
     42     -18.2119      2.00000
     43     -18.1683      2.00000
     44     -18.1672      2.00000
     45     -18.1272      2.00000
     46     -18.1269      2.00000
     47     -18.1180      2.00000
     48     -18.0274      2.00000
     49     -17.4132      2.00000
     50     -17.3960      2.00000
     51     -17.3681      2.00000
     52     -17.3652      2.00000
     53     -17.3504      2.00000
     54     -17.3454      2.00000
     55     -17.2500      2.00000
     56     -17.2457      2.00000
     57     -17.2410      2.00000
     58     -17.2356      2.00000
     59     -17.2211      2.00000
     60     -17.2151      2.00000
     61     -17.2098      2.00000
     62     -17.2029      2.00000
     63     -17.1931      2.00000
     64     -17.1839      2.00000
     65     -17.1785      2.00000
     66     -17.1554      2.00000
     67     -17.1507      2.00000
     68     -17.1440      2.00000
     69     -17.1378      2.00000
     70     -17.1350      2.00000
     71     -17.1311      2.00000
     72     -17.1179      2.00000
     73     -17.1134      2.00000
     74     -17.1101      2.00000
     75     -17.1067      2.00000
     76     -17.0901      2.00000
     77     -17.0713      2.00000
     78     -17.0604      2.00000
     79     -17.0594      2.00000
     80     -17.0514      2.00000
     81     -17.0464      2.00000
     82     -17.0428      2.00000
     83     -17.0327      2.00000
     84     -17.0312      2.00000
     85     -17.0162      2.00000
     86     -17.0137      2.00000
     87     -17.0075      2.00000
     88     -16.9914      2.00000
     89     -16.9910      2.00000
     90     -16.9742      2.00000
     91     -16.9503      2.00000
     92     -16.9488      2.00000
     93     -16.9323      2.00000
     94     -16.9311      2.00000
     95     -16.9240      2.00000
     96     -16.9087      2.00000
     97     -16.9072      2.00000
     98     -16.9011      2.00000
     99     -16.8990      2.00000
    100     -16.8981      2.00000
    101     -16.8941      2.00000
    102     -16.8853      2.00000
    103     -16.8820      2.00000
    104     -16.8818      2.00000
    105     -16.8766      2.00000
    106     -16.8727      2.00000
    107     -16.8669      2.00000
    108     -16.8632      2.00000
    109     -16.8541      2.00000
    110     -16.8513      2.00000
    111     -16.8490      2.00000
    112     -16.8414      2.00000
    113     -16.8392      2.00000
    114     -16.8303      2.00000
    115     -16.8200      2.00000
    116     -16.8078      2.00000
    117     -16.7974      2.00000
    118     -16.7887      2.00000
    119     -16.7791      2.00000
    120     -16.7784      2.00000
    121     -16.7754      2.00000
    122     -16.7554      2.00000
    123     -16.7261      2.00000
    124     -16.7221      2.00000
    125     -16.7071      2.00000
    126     -16.7047      2.00000
    127     -16.6840      2.00000
    128     -16.6751      2.00000
    129     -16.6679      2.00000
    130     -16.6595      2.00000
    131     -16.6441      2.00000
    132     -16.6422      2.00000
    133     -16.6312      2.00000
    134     -16.6263      2.00000
    135     -16.6165      2.00000
    136     -16.6114      2.00000
    137     -16.6030      2.00000
    138     -16.5971      2.00000
    139     -15.5187      2.00000
    140     -15.4837      2.00000
    141     -15.4396      2.00000
    142     -15.4259      2.00000
    143     -15.4175      2.00000
    144     -15.4144      2.00000
    145     -15.3895      2.00000
    146     -15.3846      2.00000
    147     -15.3682      2.00000
    148     -15.3587      2.00000
    149     -15.3482      2.00000
    150     -15.3461      2.00000
    151     -15.3436      2.00000
    152     -15.3141      2.00000
    153     -15.3120      2.00000
    154     -15.3080      2.00000
    155     -15.3065      2.00000
    156     -15.2981      2.00000
    157     -15.2633      2.00000
    158     -15.2561      2.00000
    159     -15.2511      2.00000
    160     -15.2492      2.00000
    161     -15.2185      2.00000
    162     -15.2172      2.00000
    163     -15.2106      2.00000
    164     -15.2070      2.00000
    165     -15.1957      2.00000
    166     -15.1858      2.00000
    167     -15.1779      2.00000
    168     -15.1752      2.00000
    169     -15.1621      2.00000
    170     -15.1609      2.00000
    171     -15.1277      2.00000
    172     -15.1216      2.00000
    173     -15.1146      2.00000
    174     -15.1135      2.00000
    175     -15.1076      2.00000
    176     -15.0956      2.00000
    177     -15.0852      2.00000
    178     -15.0823      2.00000
    179     -15.0691      2.00000
    180     -15.0675      2.00000
    181     -15.0655      2.00000
    182     -15.0582      2.00000
    183     -15.0558      2.00000
    184     -15.0501      2.00000
    185     -15.0463      2.00000
    186     -15.0416      2.00000
    187     -15.0404      2.00000
    188     -14.9981      2.00000
    189     -14.9975      2.00000
    190     -14.9719      2.00000
    191     -14.9684      2.00000
    192     -14.9516      2.00000
    193     -14.9027      2.00000
    194     -14.8102      2.00000
    195     -14.7241      2.00000
    196     -14.7140      2.00000
    197     -14.6526      2.00000
    198     -14.6431      2.00000
    199      -5.1915      2.00000
    200      -5.1241      2.00000
    201      -5.0856      2.00000
    202      -5.0749      2.00000
    203      -5.0070      2.00000
    204      -5.0045      2.00000
    205      -4.9949      2.00000
    206      -4.9284      2.00000
    207      -4.9264      2.00000
    208      -4.9181      2.00000
    209      -4.9104      2.00000
    210      -4.9070      2.00000
    211      -4.8572      2.00000
    212      -4.8374      2.00000
    213      -4.8291      2.00000
    214      -4.7909      2.00000
    215      -4.7803      2.00000
    216      -4.7398      2.00000
    217      -3.3276      2.00000
    218      -3.3130      2.00000
    219      -3.2447      2.00000
    220      -3.2251      2.00000
    221      -3.2065      2.00000
    222      -3.1933      2.00000
    223      -3.1873      2.00000
    224      -2.9941      2.00000
    225      -2.9817      2.00000
    226      -2.9749      2.00000
    227      -2.9682      2.00000
    228      -2.9573      2.00000
    229      -2.9527      2.00000
    230      -2.9135      2.00000
    231      -2.8951      2.00000
    232      -2.8905      2.00000
    233      -2.8690      2.00000
    234      -2.8662      2.00000
    235      -2.8526      2.00000
    236      -2.8478      2.00000
    237      -2.8451      2.00000
    238      -2.8265      2.00000
    239      -2.8180      2.00000
    240      -2.8047      2.00000
    241      -2.7887      2.00000
    242      -2.7867      2.00000
    243      -2.7550      2.00000
    244      -2.6715      2.00000
    245      -2.6580      2.00000
    246      -2.6468      2.00000
    247      -2.6333      2.00000
    248      -2.6195      2.00000
    249      -2.6133      2.00000
    250      -2.6111      2.00000
    251      -2.5838      2.00000
    252      -2.5750      2.00000
    253      -2.5590      2.00000
    254      -2.5419      2.00000
    255      -2.4898      2.00000
    256      -2.4689      2.00000
    257      -2.4612      2.00000
    258      -2.4486      2.00000
    259      -2.4481      2.00000
    260      -2.4351      2.00000
    261      -2.4216      2.00000
    262      -2.4197      2.00000
    263      -2.4152      2.00000
    264      -2.3736      2.00000
    265      -2.3715      2.00000
    266      -2.3464      2.00000
    267      -2.3433      2.00000
    268      -2.3370      2.00000
    269      -2.3348      2.00000
    270      -2.3215      2.00000
    271      -2.2843      2.00000
    272      -2.2793      2.00000
    273      -2.2073      2.00000
    274      -2.1530      2.00000
    275      -1.8691      2.00000
    276      -1.7247      2.00000
    277      -1.0607      2.00000
    278      -0.9951      2.00000
    279      -0.9940      2.00000
    280      -0.9832      2.00000
    281      -0.9827      2.00000
    282      -0.9678      2.00000
    283      -0.9548      2.00000
    284      -0.8416      2.00000
    285      -0.8343      2.00000
    286      -0.8187      2.00000
    287      -0.8002      2.00000
    288      -0.7969      2.00000
    289      -0.7774      2.00000
    290      -0.7761      2.00000
    291      -0.7511      2.00000
    292      -0.6840      2.00000
    293      -0.6777      2.00000
    294      -0.6170      2.00000
    295      -0.6158      2.00000
    296      -0.5950      2.00000
    297      -0.5783      2.00000
    298      -0.5750      2.00000
    299      -0.5609      2.00000
    300      -0.5505      2.00000
    301      -0.5491      2.00000
    302      -0.5393      2.00000
    303      -0.5282      2.00000
    304      -0.4873      2.00000
    305      -0.4837      2.00000
    306      -0.4834      2.00000
    307      -0.4722      2.00000
    308      -0.4676      2.00000
    309      -0.4559      2.00000
    310      -0.4557      2.00000
    311      -0.4315      2.00000
    312      -0.4231      2.00000
    313      -0.4162      2.00000
    314      -0.3979      2.00000
    315      -0.3954      2.00000
    316      -0.3489      2.00000
    317      -0.3419      2.00000
    318      -0.3375      2.00000
    319      -0.3190      2.00000
    320      -0.3155      2.00000
    321      -0.3095      2.00000
    322      -0.2914      2.00000
    323      -0.2797      2.00000
    324      -0.2534      2.00000
    325      -0.2497      2.00000
    326      -0.2441      2.00000
    327      -0.2071      2.00000
    328      -0.1983      2.00000
    329      -0.1946      2.00000
    330      -0.1538      2.00000
    331      -0.1042      2.00000
    332      -0.0930      2.00000
    333      -0.0506      2.00000
    334      -0.0457      2.00000
    335      -0.0410      2.00000
    336      -0.0322      2.00000
    337       0.0253      2.00000
    338       0.0477      2.00000
    339       0.0601      2.00000
    340       0.0961      2.00000
    341       0.1134      2.00000
    342       0.1167      2.00000
    343       0.1506      2.00000
    344       0.1527      2.00000
    345       0.1660      2.00000
    346       0.1702      2.00000
    347       0.1719      2.00000
    348       0.1864      2.00000
    349       0.2090      2.00000
    350       0.2187      2.00000
    351       0.2273      2.00000
    352       0.2307      2.00000
    353       0.2748      2.00000
    354       0.3086      2.00000
    355       0.3134      2.00000
    356       0.3385      2.00000
    357       0.3396      2.00000
    358       0.4190      2.00000
    359       0.4364      2.00000
    360       0.4544      2.00000
    361       0.4754      2.00000
    362       0.5015      2.00000
    363       0.5037      2.00000
    364       0.5079      2.00000
    365       0.5188      2.00000
    366       0.5627      2.00000
    367       0.8290      2.00000
    368       0.8622      2.00000
    369       0.9157      2.00000
    370       0.9239      2.00000
    371       0.9351      2.00000
    372       0.9559      2.00000
    373       0.9914      2.00000
    374       1.0239      2.00000
    375       1.0659      2.00000
    376       1.0682      2.00000
    377       1.0927      2.00000
    378       1.1006      2.00000
    379       1.1375      2.00000
    380       1.1445      2.00000
    381       1.1506      2.00000
    382       1.1615      2.00000
    383       1.1753      2.00000
    384       1.1937      2.00000
    385       1.2002      2.00000
    386       1.2179      2.00000
    387       1.2292      2.00000
    388       1.2309      2.00000
    389       1.2363      2.00000
    390       1.2453      2.00000
    391       1.2622      2.00000
    392       1.2659      2.00000
    393       1.2906      2.00000
    394       1.3002      2.00000
    395       1.3167      2.00000
    396       1.3169      2.00000
    397       1.3352      2.00000
    398       1.3429      2.00000
    399       1.3449      2.00000
    400       1.3648      2.00000
    401       1.3716      2.00000
    402       1.3889      2.00000
    403       1.4034      2.00000
    404       1.4171      2.00000
    405       1.4366      2.00000
    406       1.4429      2.00000
    407       1.4701      2.00000
    408       1.4713      2.00000
    409       1.4830      2.00000
    410       1.4837      2.00000
    411       1.5071      2.00000
    412       1.5219      2.00000
    413       1.5484      2.00000
    414       1.5503      2.00000
    415       1.5523      2.00000
    416       1.5673      2.00000
    417       1.5691      2.00000
    418       1.5882      2.00000
    419       1.5945      2.00000
    420       1.6035      2.00000
    421       1.6096      2.00000
    422       1.6310      2.00000
    423       1.6345      2.00000
    424       1.6675      2.00000
    425       1.6687      2.00000
    426       1.7417      2.00000
    427       1.7739      2.00000
    428       1.7808      2.00000
    429       1.7963      2.00000
    430       1.8021      2.00000
    431       1.8033      2.00000
    432       1.8179      2.00000
    433       7.6111      0.00000
    434       8.1120      0.00000
    435       8.1279      0.00000
    436       8.1735      0.00000
    437       8.1945      0.00000
    438       8.4137      0.00000
    439       8.4460      0.00000
    440       8.4557      0.00000
    441       8.4713      0.00000
    442       8.4822      0.00000
    443       8.5226      0.00000
    444       8.5518      0.00000
    445       8.5554      0.00000
    446       8.6049      0.00000
    447       8.6327      0.00000
    448       8.6547      0.00000
    449       8.6708      0.00000
    450       8.7565      0.00000
    451       8.7705      0.00000
    452       8.7893      0.00000
    453       8.8291      0.00000
    454       8.8425      0.00000
    455       8.8771      0.00000
    456       8.8793      0.00000
    457       8.8960      0.00000
    458       8.9003      0.00000
    459       8.9150      0.00000
    460       8.9229      0.00000
    461       8.9351      0.00000
    462       8.9741      0.00000
    463       8.9787      0.00000
    464       8.9883      0.00000
    465       9.0238      0.00000
    466       9.0781      0.00000
    467       9.0812      0.00000
    468       9.0921      0.00000
    469       9.1288      0.00000
    470       9.1430      0.00000
    471       9.1455      0.00000
    472       9.1633      0.00000
    473       9.1657      0.00000
    474       9.1792      0.00000
    475       9.2143      0.00000
    476       9.2293      0.00000
    477       9.2357      0.00000
    478       9.2443      0.00000
    479       9.2566      0.00000
    480       9.2759      0.00000
    481       9.2984      0.00000
    482       9.3192      0.00000
    483       9.3199      0.00000
    484       9.3465      0.00000
    485       9.3609      0.00000
    486       9.3620      0.00000
    487       9.3652      0.00000
    488       9.3894      0.00000
    489       9.3917      0.00000
    490       9.3969      0.00000
    491       9.4060      0.00000
    492       9.4063      0.00000
    493       9.4299      0.00000
    494       9.4406      0.00000
    495       9.4486      0.00000
    496       9.4536      0.00000
    497       9.4575      0.00000
    498       9.4774      0.00000
    499       9.4796      0.00000
    500       9.4890      0.00000
    501       9.4927      0.00000
    502       9.5011      0.00000
    503       9.5178      0.00000
    504       9.5503      0.00000
    505       9.5637      0.00000
    506       9.5764      0.00000
    507       9.5900      0.00000
    508       9.6110      0.00000
    509       9.6409      0.00000
    510       9.6547      0.00000
    511       9.6741      0.00000
    512       9.6923      0.00000
    513       9.7027      0.00000
    514       9.7132      0.00000
    515       9.7483      0.00000
    516       9.7490      0.00000
    517       9.7583      0.00000
    518       9.7888      0.00000
    519       9.8114      0.00000
    520       9.8386      0.00000
    521       9.8401      0.00000
    522       9.8705      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
 12.377 -15.075   0.025  -0.065  -0.042  -0.032   0.082   0.053
-15.075  18.382  -0.032   0.083   0.054   0.040  -0.105  -0.068
  0.025  -0.032  -8.570   0.028   0.020  10.313  -0.037  -0.027
 -0.065   0.083   0.028  -8.645  -0.052  -0.037  10.412   0.070
 -0.042   0.054   0.020  -0.052  -8.598  -0.027   0.070  10.350
 -0.032   0.040  10.313  -0.037  -0.027 -12.260   0.050   0.036
  0.082  -0.105  -0.037  10.412   0.070   0.050 -12.395  -0.094
  0.053  -0.068  -0.027   0.070  10.350   0.036  -0.094 -12.311
 total augmentation occupancy for first ion, spin component:           1
  2.915   0.520  -0.094   0.247   0.162  -0.040   0.109   0.071
  0.520   0.137  -0.089   0.231   0.150  -0.022   0.060   0.039
 -0.094  -0.089   2.211  -0.041  -0.043   0.264  -0.039  -0.031
  0.247   0.231  -0.041   2.374   0.109  -0.039   0.376   0.078
  0.162   0.150  -0.043   0.109   2.257  -0.031   0.079   0.303
 -0.040  -0.022   0.264  -0.039  -0.031   0.036  -0.012  -0.009
  0.109   0.060  -0.039   0.376   0.079  -0.012   0.069   0.023
  0.071   0.039  -0.031   0.078   0.303  -0.009   0.023   0.048


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


    CHARGE:  cpu time    0.05: real time    0.05
    FORLOC:  cpu time    0.01: real time    0.01
    FORNL :  cpu time    0.44: real time    0.44
    STRESS:  cpu time    1.33: real time    1.33
    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  3158.96112  3158.96112  3158.96112
  Ewald  -16828.90169-16864.07309-15848.43710    25.86410     3.60248   -79.81714
  Hartree  5625.32110  5603.84526  6061.85508    12.51954     0.87277   -21.45196
  E(xc)   -4053.15353 -4053.29996 -4048.52752     0.07788    -0.02674    -0.28161
  Local   -2059.07194 -2006.67031 -3394.65176   -36.90772    -6.27660    83.99021
  n-local -2180.34977 -2180.87108 -2195.68543    -0.10763     0.45122    -0.30508
  augment  1164.02639  1164.31923  1164.07207    -0.02099     0.09885     1.08997
  Kinetic 15126.46946 15133.89654 15056.70438    -0.91034     1.22697    17.97569
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total     -46.69887   -43.89230   -45.70916     0.51484    -0.05104     1.20007
  in kB     -45.66557   -42.92110   -44.69776     0.50345    -0.04991     1.17352
  external pressure =      -44.43 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
 -----------------------------------------------------------------------------------------------
   0.870E+02 0.194E+00 0.102E+03   -.104E+03 0.101E+02 -.129E+03   0.172E+02 -.103E+02 0.266E+02   -.108E-02 -.625E-03 0.171E-02
   0.836E+02 -.199E+01 0.920E+02   -.988E+02 0.133E+02 -.120E+03   0.152E+02 -.113E+02 0.277E+02   0.165E-03 -.322E-03 -.381E-03
   0.931E+02 0.639E+01 0.112E+03   -.110E+03 0.301E+01 -.139E+03   0.173E+02 -.941E+01 0.270E+02   -.103E-02 -.712E-03 0.881E-03
   -.931E+02 -.640E+01 -.112E+03   0.110E+03 -.300E+01 0.139E+03   -.173E+02 0.941E+01 -.270E+02   0.101E-02 0.703E-03 -.922E-03
   -.836E+02 0.199E+01 -.920E+02   0.988E+02 -.133E+02 0.120E+03   -.152E+02 0.113E+02 -.277E+02   -.186E-03 0.330E-03 0.407E-03
   -.870E+02 -.201E+00 -.102E+03   0.104E+03 -.101E+02 0.129E+03   -.172E+02 0.103E+02 -.266E+02   0.106E-02 0.629E-03 -.184E-02
   -.443E+02 0.758E+02 0.991E+02   0.444E+02 -.954E+02 -.127E+03   -.108E+00 0.196E+02 0.275E+02   -.105E-02 0.161E-03 -.113E-02
   -.401E+02 0.751E+02 0.923E+02   0.384E+02 -.944E+02 -.120E+03   0.164E+01 0.193E+02 0.275E+02   0.132E-03 0.151E-03 -.101E-02
   -.514E+02 0.790E+02 0.110E+03   0.528E+02 -.992E+02 -.137E+03   -.141E+01 0.202E+02 0.267E+02   -.118E-02 0.488E-03 0.416E-03
   0.514E+02 -.790E+02 -.110E+03   -.528E+02 0.992E+02 0.137E+03   0.141E+01 -.202E+02 -.267E+02   0.118E-02 -.495E-03 -.432E-03
   0.401E+02 -.751E+02 -.923E+02   -.385E+02 0.944E+02 0.120E+03   -.163E+01 -.193E+02 -.275E+02   -.132E-03 -.167E-03 0.103E-02
   0.443E+02 -.758E+02 -.992E+02   -.444E+02 0.953E+02 0.127E+03   0.115E+00 -.196E+02 -.275E+02   0.108E-02 -.174E-03 0.102E-02
   -.418E+02 -.780E+02 0.100E+03   0.590E+02 0.872E+02 -.128E+03   -.171E+02 -.920E+01 0.276E+02   0.427E-03 0.590E-03 -.201E-03
   -.431E+02 -.719E+02 0.933E+02   0.603E+02 0.797E+02 -.121E+03   -.172E+02 -.787E+01 0.279E+02   0.105E-03 -.918E-04 -.440E-03
   -.414E+02 -.837E+02 0.112E+03   0.582E+02 0.941E+02 -.139E+03   -.169E+02 -.105E+02 0.270E+02   0.533E-03 -.571E-03 0.416E-03
   0.414E+02 0.837E+02 -.112E+03   -.582E+02 -.941E+02 0.139E+03   0.169E+02 0.105E+02 -.270E+02   -.516E-03 0.600E-03 -.460E-03
   0.431E+02 0.719E+02 -.933E+02   -.603E+02 -.798E+02 0.121E+03   0.172E+02 0.787E+01 -.279E+02   -.792E-04 0.102E-03 0.437E-03
   0.418E+02 0.780E+02 -.100E+03   -.590E+02 -.872E+02 0.128E+03   0.171E+02 0.921E+01 -.276E+02   -.423E-03 -.576E-03 0.984E-04
   -.870E+02 -.107E+01 0.982E+02   0.103E+03 -.926E+01 -.126E+03   -.165E+02 0.103E+02 0.274E+02   -.168E-03 -.364E-03 0.132E-02
   -.105E+03 -.734E+01 0.106E+03   0.123E+03 -.114E+01 -.132E+03   -.187E+02 0.849E+01 0.265E+02   -.182E-03 -.242E-03 -.305E-04
   -.890E+02 -.524E+01 0.106E+03   0.105E+03 -.495E+01 -.133E+03   -.164E+02 0.102E+02 0.273E+02   -.201E-02 -.653E-03 -.107E-02
   0.890E+02 0.523E+01 -.106E+03   -.105E+03 0.495E+01 0.133E+03   0.164E+02 -.102E+02 -.273E+02   0.197E-02 0.682E-03 0.106E-02
   0.105E+03 0.734E+01 -.106E+03   -.124E+03 0.115E+01 0.132E+03   0.187E+02 -.849E+01 -.265E+02   0.191E-03 0.214E-03 0.206E-03
   0.869E+02 0.106E+01 -.982E+02   -.103E+03 0.927E+01 0.126E+03   0.165E+02 -.103E+02 -.274E+02   0.142E-03 0.370E-03 -.135E-02
   0.449E+02 -.754E+02 0.918E+02   -.433E+02 0.947E+02 -.119E+03   -.152E+01 -.192E+02 0.271E+02   -.371E-04 0.698E-03 0.568E-03
   0.589E+02 -.851E+02 0.106E+03   -.599E+02 0.105E+03 -.133E+03   0.945E+00 -.199E+02 0.268E+02   -.341E-04 0.363E-03 0.614E-03
   0.461E+02 -.781E+02 0.107E+03   -.467E+02 0.977E+02 -.134E+03   0.539E+00 -.196E+02 0.272E+02   -.461E-03 0.799E-03 -.141E-02
   -.462E+02 0.781E+02 -.107E+03   0.467E+02 -.977E+02 0.134E+03   -.532E+00 0.196E+02 -.272E+02   0.468E-03 -.839E-03 0.139E-02
   -.589E+02 0.851E+02 -.106E+03   0.599E+02 -.105E+03 0.133E+03   -.945E+00 0.199E+02 -.268E+02   0.637E-04 -.341E-03 -.432E-03
   -.448E+02 0.754E+02 -.917E+02   0.433E+02 -.946E+02 0.119E+03   0.153E+01 0.192E+02 -.271E+02   0.359E-04 -.737E-03 -.584E-03
   0.448E+02 0.759E+02 0.898E+02   -.625E+02 -.848E+02 -.116E+03   0.178E+02 0.888E+01 0.266E+02   0.789E-03 0.373E-03 0.905E-03
   0.458E+02 0.952E+02 0.105E+03   -.628E+02 -.107E+03 -.131E+03   0.170E+02 0.114E+02 0.264E+02   0.155E-03 -.328E-03 0.365E-03
   0.414E+02 0.820E+02 0.108E+03   -.583E+02 -.928E+02 -.135E+03   0.169E+02 0.107E+02 0.269E+02   0.336E-03 -.555E-03 -.667E-04
   -.414E+02 -.820E+02 -.108E+03   0.583E+02 0.927E+02 0.135E+03   -.169E+02 -.107E+02 -.269E+02   -.300E-03 0.574E-03 0.450E-04
   -.458E+02 -.952E+02 -.105E+03   0.628E+02 0.107E+03 0.131E+03   -.170E+02 -.114E+02 -.264E+02   -.179E-03 0.340E-03 -.184E-03
   -.448E+02 -.759E+02 -.898E+02   0.625E+02 0.847E+02 0.116E+03   -.178E+02 -.887E+01 -.266E+02   -.748E-03 -.357E-03 -.924E-03
   -.595E+02 -.289E+02 -.221E+01   0.846E+02 0.490E+02 0.229E+01   -.251E+02 -.201E+02 -.686E-01   -.326E-04 0.372E-03 0.759E-03
   -.643E+02 -.216E+02 -.532E+01   0.902E+02 0.404E+02 0.480E+01   -.259E+02 -.188E+02 0.520E+00   0.211E-03 0.299E-03 -.622E-03
   -.640E+02 -.273E+02 0.497E+01   0.896E+02 0.470E+02 -.450E+01   -.257E+02 -.198E+02 -.453E+00   0.282E-03 0.191E-03 -.902E-04
   0.639E+02 0.272E+02 -.499E+01   -.896E+02 -.470E+02 0.453E+01   0.257E+02 0.198E+02 0.451E+00   -.486E-03 -.342E-03 0.287E-04
   0.643E+02 0.216E+02 0.533E+01   -.902E+02 -.404E+02 -.481E+01   0.259E+02 0.188E+02 -.516E+00   -.333E-03 -.393E-03 0.779E-03
   0.594E+02 0.289E+02 0.221E+01   -.845E+02 -.489E+02 -.228E+01   0.251E+02 0.201E+02 0.676E-01   -.115E-03 -.484E-03 -.865E-03
   0.555E+02 -.454E+02 -.453E+01   -.853E+02 0.575E+02 0.479E+01   0.299E+02 -.121E+02 -.275E+00   -.185E-03 0.647E-03 -.202E-03
   0.506E+02 -.461E+02 -.963E+01   -.798E+02 0.590E+02 0.959E+01   0.292E+02 -.129E+02 0.379E-01   -.112E-03 0.469E-03 -.104E-02
   0.549E+02 -.397E+02 0.827E+01   -.847E+02 0.523E+02 -.795E+01   0.298E+02 -.127E+02 -.330E+00   -.301E-03 -.337E-03 -.767E-03
   -.549E+02 0.397E+02 -.828E+01   0.847E+02 -.523E+02 0.795E+01   -.298E+02 0.127E+02 0.330E+00   0.513E-03 0.264E-03 0.719E-03
   -.506E+02 0.461E+02 0.965E+01   0.797E+02 -.590E+02 -.961E+01   -.292E+02 0.129E+02 -.332E-01   0.234E-03 -.523E-03 0.120E-02
   -.554E+02 0.454E+02 0.453E+01   0.853E+02 -.575E+02 -.480E+01   -.299E+02 0.121E+02 0.272E+00   0.361E-03 -.712E-03 0.869E-04
   0.621E+01 0.667E+02 -.950E+00   -.273E+01 -.989E+02 0.878E+00   -.346E+01 0.322E+02 0.825E-01   0.476E-04 0.134E-02 0.126E-02
   0.127E+02 0.663E+02 -.518E+01   -.909E+01 -.980E+02 0.448E+01   -.357E+01 0.317E+02 0.713E+00   0.297E-03 -.960E-04 -.642E-03
   0.115E+02 0.684E+02 0.104E+02   -.760E+01 -.100E+03 -.107E+02   -.388E+01 0.320E+02 0.252E+00   -.170E-03 0.840E-03 0.681E-03
   -.115E+02 -.683E+02 -.104E+02   0.762E+01 0.100E+03 0.106E+02   0.388E+01 -.320E+02 -.250E+00   0.143E-03 -.591E-03 -.731E-03
   -.127E+02 -.663E+02 0.518E+01   0.909E+01 0.980E+02 -.448E+01   0.357E+01 -.317E+02 -.710E+00   -.330E-03 0.223E-03 0.800E-03
   -.621E+01 -.667E+02 0.939E+00   0.274E+01 0.989E+02 -.865E+00   0.345E+01 -.322E+02 -.847E-01   -.647E-04 -.117E-02 -.136E-02
   -.899E+02 0.146E+02 0.213E+01   0.119E+03 -.155E+00 -.288E+01   -.287E+02 -.144E+02 0.754E+00   -.128E-02 -.698E-03 -.703E-03
   -.871E+02 0.122E+02 -.145E+02   0.116E+03 0.256E+01 0.165E+02   -.286E+02 -.147E+02 -.201E+01   -.236E-03 -.325E-04 -.779E-03
   -.851E+02 0.119E+02 0.107E+02   0.113E+03 0.294E+01 -.113E+02   -.283E+02 -.149E+02 0.576E+00   -.723E-03 0.280E-03 -.108E-02
   0.851E+02 -.120E+02 -.106E+02   -.113E+03 -.294E+01 0.112E+02   0.283E+02 0.149E+02 -.572E+00   0.788E-03 -.243E-03 0.104E-02
   0.871E+02 -.122E+02 0.145E+02   -.116E+03 -.255E+01 -.165E+02   0.286E+02 0.147E+02 0.201E+01   0.254E-03 0.437E-04 0.903E-03
   0.900E+02 -.146E+02 -.217E+01   -.119E+03 0.164E+00 0.293E+01   0.287E+02 0.144E+02 -.765E+00   0.136E-02 0.757E-03 0.612E-03
   0.351E+02 -.738E+02 -.509E+01   -.625E+02 0.901E+02 0.539E+01   0.274E+02 -.163E+02 -.305E+00   -.141E-03 0.657E-03 0.171E-02
   0.335E+02 -.833E+02 -.889E+01   -.606E+02 0.101E+03 0.994E+01   0.270E+02 -.176E+02 -.104E+01   0.115E-03 0.448E-04 -.599E-03
   0.311E+02 -.794E+02 0.142E+02   -.583E+02 0.963E+02 -.156E+02   0.272E+02 -.169E+02 0.137E+01   0.286E-04 0.647E-03 0.130E-02
   -.311E+02 0.794E+02 -.143E+02   0.583E+02 -.963E+02 0.156E+02   -.272E+02 0.169E+02 -.137E+01   -.859E-04 -.625E-03 -.135E-02
   -.335E+02 0.833E+02 0.890E+01   0.606E+02 -.101E+03 -.995E+01   -.270E+02 0.176E+02 0.104E+01   -.148E-03 -.131E-04 0.723E-03
   -.351E+02 0.738E+02 0.511E+01   0.625E+02 -.901E+02 -.542E+01   -.274E+02 0.163E+02 0.306E+00   0.751E-04 -.634E-03 -.178E-02
   0.455E+02 0.655E+02 -.517E+01   -.460E+02 -.974E+02 0.595E+01   0.491E+00 0.318E+02 -.782E+00   0.130E-04 -.948E-04 0.991E-04
   0.540E+02 0.713E+02 -.150E+02   -.556E+02 -.103E+03 0.168E+02   0.159E+01 0.322E+02 -.185E+01   -.883E-04 -.103E-03 -.395E-03
   0.546E+02 0.689E+02 0.634E+01   -.558E+02 -.101E+03 -.653E+01   0.124E+01 0.321E+02 0.178E+00   0.601E-03 -.578E-03 -.590E-03
   -.546E+02 -.689E+02 -.634E+01   0.558E+02 0.101E+03 0.653E+01   -.124E+01 -.321E+02 -.177E+00   -.585E-03 0.502E-03 0.544E-03
   -.540E+02 -.713E+02 0.150E+02   0.556E+02 0.104E+03 -.168E+02   -.160E+01 -.322E+02 0.185E+01   0.796E-04 0.630E-04 0.522E-03
   -.455E+02 -.655E+02 0.515E+01   0.460E+02 0.973E+02 -.593E+01   -.495E+00 -.318E+02 0.780E+00   0.186E-05 0.216E-04 -.174E-03
   0.191E+02 0.349E+01 -.449E+02   -.313E+02 -.536E+01 0.763E+02   0.122E+02 0.187E+01 -.314E+02   0.167E-02 -.108E-02 -.340E-04
   0.997E-01 0.859E-01 -.486E+02   0.293E-01 -.159E+00 0.812E+02   -.130E+00 0.746E-01 -.326E+02   0.235E-03 -.175E-05 -.559E-03
   -.142E+01 -.668E+00 0.358E+02   0.213E+01 0.945E+00 -.681E+02   -.714E+00 -.281E+00 0.323E+02   -.162E-03 -.215E-03 -.746E-03
   0.141E+01 0.668E+00 -.358E+02   -.211E+01 -.943E+00 0.681E+02   0.711E+00 0.280E+00 -.323E+02   0.166E-03 0.216E-03 0.591E-03
   -.108E+00 -.675E-01 0.486E+02   -.210E-01 0.141E+00 -.812E+02   0.131E+00 -.743E-01 0.326E+02   -.224E-03 -.758E-06 0.651E-03
   -.192E+02 -.351E+01 0.449E+02   0.314E+02 0.539E+01 -.762E+02   -.123E+02 -.187E+01 0.314E+02   -.170E-02 0.106E-02 0.735E-04
   0.102E+03 0.507E+02 -.476E+01   -.100E+03 -.509E+02 0.514E+01   -.209E+01 0.225E+00 -.387E+00   0.255E-03 -.299E-03 0.154E-02
   0.110E+03 0.520E+02 -.249E+02   -.108E+03 -.530E+02 0.247E+02   -.189E+01 0.101E+01 0.105E+00   0.328E-04 -.154E-03 -.109E-02
   0.107E+03 0.479E+02 0.155E+02   -.105E+03 -.486E+02 -.154E+02   -.198E+01 0.688E+00 -.125E+00   0.203E-03 -.569E-03 -.242E-03
   -.107E+03 -.479E+02 -.156E+02   0.105E+03 0.486E+02 0.154E+02   0.198E+01 -.687E+00 0.126E+00   -.228E-03 0.602E-03 0.138E-03
   -.110E+03 -.520E+02 0.249E+02   0.108E+03 0.530E+02 -.248E+02   0.189E+01 -.101E+01 -.105E+00   -.663E-04 0.209E-03 0.139E-02
   -.102E+03 -.507E+02 0.476E+01   0.100E+03 0.509E+02 -.513E+01   0.209E+01 -.221E+00 0.387E+00   -.299E-03 0.343E-03 -.174E-02
   -.890E+02 0.692E+02 -.995E+01   0.885E+02 -.670E+02 0.985E+01   0.507E+00 -.210E+01 0.109E+00   -.792E-04 -.285E-03 0.915E-03
   -.986E+02 0.712E+02 -.250E+02   0.986E+02 -.691E+02 0.249E+02   0.358E-01 -.216E+01 0.164E+00   -.189E-04 -.106E-03 -.120E-02
   -.977E+02 0.647E+02 0.174E+02   0.972E+02 -.627E+02 -.174E+02   0.444E+00 -.199E+01 -.463E-01   -.351E-03 -.112E-03 -.130E-03
   0.977E+02 -.647E+02 -.174E+02   -.972E+02 0.627E+02 0.174E+02   -.444E+00 0.198E+01 0.471E-01   0.345E-03 0.301E-04 0.354E-04
   0.986E+02 -.712E+02 0.251E+02   -.986E+02 0.691E+02 -.249E+02   -.357E-01 0.216E+01 -.164E+00   -.187E-04 0.331E-04 0.149E-02
   0.890E+02 -.692E+02 0.995E+01   -.885E+02 0.671E+02 -.985E+01   -.509E+00 0.210E+01 -.111E+00   0.654E-04 0.214E-03 -.111E-02
   -.875E+01 -.112E+03 -.700E+01   0.738E+01 0.110E+03 0.736E+01   0.138E+01 0.150E+01 -.360E+00   0.478E-03 0.182E-03 0.119E-02
   -.103E+02 -.121E+03 -.250E+02   0.848E+01 0.120E+03 0.248E+02   0.184E+01 0.114E+01 0.213E+00   0.137E-03 0.204E-03 -.111E-02
   -.127E+02 -.117E+03 0.175E+02   0.112E+02 0.115E+03 -.174E+02   0.154E+01 0.135E+01 -.116E+00   -.121E-03 0.482E-03 -.167E-03
   0.127E+02 0.117E+03 -.175E+02   -.112E+02 -.115E+03 0.174E+02   -.154E+01 -.135E+01 0.115E+00   0.174E-03 -.456E-03 0.804E-04
   0.103E+02 0.121E+03 0.250E+02   -.852E+01 -.120E+03 -.248E+02   -.184E+01 -.114E+01 -.212E+00   -.495E-04 -.203E-03 0.139E-02
   0.873E+01 0.112E+03 0.697E+01   -.735E+01 -.110E+03 -.732E+01   -.138E+01 -.150E+01 0.361E+00   -.384E-03 -.148E-03 -.138E-02
   0.311E+01 -.163E+01 -.681E+02   -.310E+01 0.160E+01 0.682E+02   -.386E-01 0.181E-01 -.525E-01   -.906E-04 0.981E-04 -.156E-02
   0.224E+01 -.554E+00 -.312E+02   -.218E+01 0.485E+00 0.317E+02   -.663E-01 0.717E-01 -.475E+00   -.352E-04 0.406E-03 0.156E-02
   -.131E+01 -.544E+01 -.506E+02   0.121E+01 0.540E+01 0.508E+02   0.813E-01 0.372E-01 -.182E+00   -.333E-03 0.394E-03 0.587E-04
   -.224E+01 0.517E+00 0.312E+02   0.218E+01 -.448E+00 -.316E+02   0.664E-01 -.709E-01 0.477E+00   0.343E-04 -.404E-03 -.149E-02
   -.312E+01 0.166E+01 0.681E+02   0.310E+01 -.163E+01 -.682E+02   0.385E-01 -.187E-01 0.532E-01   0.730E-04 -.904E-04 0.168E-02
   0.129E+01 0.546E+01 0.506E+02   -.120E+01 -.541E+01 -.508E+02   -.803E-01 -.376E-01 0.182E+00   0.322E-03 -.383E-03 -.254E-03
   -.794E+01 -.411E+01 -.577E+02   0.777E+01 0.402E+01 0.580E+02   0.182E+00 0.958E-01 -.342E+00   -.135E-03 -.626E-03 0.157E-02
   0.266E+01 0.189E+01 -.492E+02   -.263E+01 -.188E+01 0.491E+02   -.348E-01 -.764E-02 0.314E-01   -.102E-03 -.278E-03 0.328E-03
   0.508E+01 0.280E+01 -.453E+02   -.495E+01 -.288E+01 0.454E+02   -.143E+00 0.747E-01 -.138E+00   -.547E-04 -.373E-03 -.187E-02
   -.508E+01 -.280E+01 0.453E+02   0.495E+01 0.288E+01 -.455E+02   0.143E+00 -.742E-01 0.137E+00   0.447E-04 0.385E-03 0.165E-02
   -.266E+01 -.190E+01 0.492E+02   0.263E+01 0.189E+01 -.492E+02   0.346E-01 0.784E-02 -.313E-01   0.911E-04 0.279E-03 0.476E-04
   0.800E+01 0.415E+01 0.577E+02   -.782E+01 -.405E+01 -.580E+02   -.183E+00 -.966E-01 0.340E+00   0.125E-03 0.629E-03 -.176E-02
   0.830E+01 0.412E+02 -.127E+00   -.918E+01 -.406E+02 0.272E+00   0.863E+00 -.599E+00 -.172E+00   0.317E-05 0.308E-04 0.708E-03
   0.871E+01 0.395E+02 -.794E+01   -.980E+01 -.386E+02 0.781E+01   0.110E+01 -.835E+00 0.140E+00   0.156E-04 0.433E-05 -.569E-03
   0.112E+02 0.409E+02 0.744E+01   -.122E+02 -.403E+02 -.723E+01   0.103E+01 -.623E+00 -.209E+00   -.270E-04 -.136E-05 -.363E-04
   -.112E+02 -.410E+02 -.745E+01   0.122E+02 0.404E+02 0.723E+01   -.103E+01 0.644E+00 0.211E+00   0.267E-04 -.675E-04 -.588E-05
   -.870E+01 -.395E+02 0.795E+01   0.980E+01 0.387E+02 -.782E+01   -.110E+01 0.843E+00 -.143E+00   -.253E-04 -.725E-04 0.694E-03
   -.830E+01 -.412E+02 0.114E+00   0.917E+01 0.406E+02 -.258E+00   -.864E+00 0.611E+00 0.174E+00   -.695E-05 -.103E-03 -.787E-03
   -.371E+02 -.104E+02 -.295E+01   0.371E+02 0.910E+01 0.284E+01   -.830E-02 0.130E+01 0.107E+00   0.483E-04 0.161E-03 0.544E-03
   -.401E+02 -.124E+02 -.600E+01   0.399E+02 0.110E+02 0.589E+01   0.204E+00 0.138E+01 0.125E+00   0.452E-04 -.677E-04 -.621E-03
   -.415E+02 -.129E+02 0.924E+01   0.414E+02 0.117E+02 -.921E+01   0.671E-01 0.121E+01 -.269E-01   -.155E-03 0.122E-04 -.528E-04
   0.415E+02 0.130E+02 -.926E+01   -.414E+02 -.117E+02 0.923E+01   -.798E-01 -.122E+01 0.301E-01   0.207E-03 0.301E-04 0.536E-05
   0.401E+02 0.124E+02 0.601E+01   -.399E+02 -.110E+02 -.590E+01   -.213E+00 -.138E+01 -.126E+00   0.177E-04 0.102E-03 0.744E-03
   0.372E+02 0.104E+02 0.295E+01   -.371E+02 -.912E+01 -.284E+01   -.289E-03 -.130E+01 -.107E+00   0.111E-04 -.122E-03 -.626E-03
   0.301E+02 -.309E+02 -.390E+01   -.289E+02 0.315E+02 0.372E+01   -.121E+01 -.597E+00 0.160E+00   0.525E-05 0.227E-03 0.489E-03
   0.304E+02 -.284E+02 -.803E+01   -.290E+02 0.289E+02 0.780E+01   -.132E+01 -.518E+00 0.250E+00   0.768E-06 0.105E-03 -.523E-03
   0.318E+02 -.289E+02 0.887E+01   -.307E+02 0.294E+02 -.885E+01   -.108E+01 -.514E+00 -.338E-01   0.317E-04 -.101E-03 -.154E-03
   -.319E+02 0.289E+02 -.886E+01   0.308E+02 -.294E+02 0.884E+01   0.109E+01 0.508E+00 0.317E-01   -.850E-04 0.129E-03 0.111E-03
   -.304E+02 0.284E+02 0.804E+01   0.291E+02 -.289E+02 -.781E+01   0.133E+01 0.514E+00 -.252E+00   -.559E-04 -.709E-04 0.650E-03
   -.301E+02 0.309E+02 0.389E+01   0.289E+02 -.315E+02 -.371E+01   0.122E+01 0.594E+00 -.158E+00   -.597E-04 -.192E-03 -.568E-03
   -.111E+01 -.197E+00 0.721E+02   0.128E+01 0.254E+00 -.799E+02   -.174E+00 -.544E-01 0.783E+01   -.557E-05 0.210E-04 0.157E-03
   -.139E+00 0.111E+00 -.706E+02   0.160E+00 -.124E+00 0.785E+02   -.243E-01 0.151E-01 -.788E+01   -.104E-04 -.585E-05 0.190E-03
   0.201E+02 0.245E+01 -.662E+02   -.231E+02 -.286E+01 0.735E+02   0.293E+01 0.429E+00 -.721E+01   -.417E-04 0.647E-04 -.108E-03
   -.201E+02 -.245E+01 0.663E+02   0.230E+02 0.285E+01 -.735E+02   -.292E+01 -.427E+00 0.722E+01   0.419E-04 -.652E-04 0.721E-04
   0.139E+00 -.109E+00 0.706E+02   -.159E+00 0.122E+00 -.785E+02   0.242E-01 -.152E-01 0.788E+01   0.118E-04 0.537E-05 -.186E-03
   0.112E+01 0.197E+00 -.721E+02   -.129E+01 -.254E+00 0.799E+02   0.175E+00 0.545E-01 -.783E+01   0.690E-05 -.227E-04 -.166E-03
 -----------------------------------------------------------------------------------------------
   0.456E-01 -.985E-02 0.978E-02   0.245E-12 -.154E-12 0.654E-12   -.441E-01 0.115E-01 -.102E-01   0.496E-04 -.493E-05 -.751E-04
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      2.84034      0.71328      0.48793        -0.018354     -0.012492     -0.011733
      2.95753      0.75148      7.35267        -0.012935     -0.000510     -0.005716
      2.84612      0.68850     14.30822        -0.012944     -0.009697      0.008995
      1.93120      7.58378      6.42641         0.013523      0.009404     -0.006948
      1.82033      7.52114     13.38185         0.013511     -0.001359      0.007192
      1.93731      7.55929     20.24647         0.019176      0.010651      0.012334
      7.53126      2.13202      0.46435        -0.014043      0.004415      0.038689
      7.44397      2.16417      7.36820        -0.002868      0.008999     -0.005330
      7.57963      2.11074     14.31979        -0.000716     -0.000107     -0.005381
     -2.80198      6.16177      6.41479         0.000949      0.000392      0.006658
     -2.66634      6.10825     13.36636         0.003466     -0.007884      0.006771
     -2.75404      6.14044     20.27022         0.015242     -0.002999     -0.038085
      3.94078      5.39993      0.45646        -0.016146      0.015615     -0.015859
      3.93555      5.34502      7.36290         0.005712      0.001700     -0.016167
      3.93972      5.45838     14.30204        -0.014845     -0.002938     -0.018239
      0.83795      2.81393      6.43239         0.013053      0.002857      0.020601
      0.84212      2.92736     13.37169        -0.007615     -0.001617      0.018409
      0.83654      2.87248     20.27806         0.014644     -0.015075      0.016658
      1.87807      7.55762      3.91961         0.013403     -0.016288     -0.017182
      1.99787      7.63172     10.88892        -0.012316      0.000201      0.010773
      1.87736      7.55240     17.74307        -0.002451     -0.009649     -0.034242
      2.89969      0.71983      2.99135         0.003559      0.007550      0.031922
      2.77974      0.64066      9.84554         0.011689     -0.001221     -0.009716
      2.89954      0.71484     16.81514        -0.012171      0.015448      0.013998
     -2.67487      6.09986      3.91843        -0.014612     -0.006133      0.008779
     -2.77357      6.15920     10.86837        -0.006872      0.004361     -0.006299
     -2.76834      6.15784     17.76370         0.005391      0.017678      0.028658
      7.54555      2.11472      2.97089        -0.004444     -0.015902     -0.030516
      7.55146      2.11319      9.86613         0.007544     -0.003871      0.007248
      7.45232      2.17256     16.81623         0.015108      0.008084     -0.012144
      0.81390      2.88527      3.93541         0.014756     -0.003502     -0.015683
      0.82029      2.75589     10.87559         0.003079     -0.000729     -0.000493
      0.82243      2.78676     17.77570         0.030977     -0.014589     -0.020758
      3.95502      5.48555      2.95889        -0.032971      0.014785      0.018535
      3.95744      5.51665      9.85895        -0.004235      0.001316      0.001375
      3.96356      5.38704     16.79910        -0.015955      0.003539      0.013601
     -0.85889      4.04203      1.72778         0.006721     -0.020231      0.009503
     -0.83810      4.01980      8.62119        -0.009891     -0.001668     -0.001135
     -0.85299      4.04813     15.56782         0.000145     -0.017593      0.015654
      5.63045      4.22424      5.16684         0.007657      0.023923     -0.015273
      5.61580      4.25256     12.11326         0.014637      0.006039      0.001598
      5.63622      4.23036     19.00673        -0.001680      0.025172     -0.009905
      1.70498      5.50517      1.72882         0.017779      0.003062     -0.009336
      1.71085      5.53581      8.64124         0.005901     -0.003365     -0.003919
      1.71069      5.51245     15.56362         0.005709     -0.009897     -0.008239
      3.06700      2.75988      5.17077        -0.014763      0.013502      0.008378
      3.06687      2.73649     12.09335        -0.011658      0.005290      0.004559
      3.07244      2.76734     19.00579        -0.024085     -0.000517      0.008954
     -0.88936      6.98940      1.72137         0.018647     -0.023896      0.011523
     -0.87223      6.98390      8.60753        -0.003279      0.002397      0.010463
     -0.85871      6.99612     15.55527         0.008915     -0.010464     -0.019736
      5.63620      1.27650      5.17933        -0.006832     -0.000679      0.020036
      5.64987      1.28856     12.12695         0.004205     -0.007864     -0.010295
      5.66688      1.28307     19.01313        -0.017765      0.017329     -0.012160
      5.03030      1.01079      1.69335         0.022743      0.011595      0.003548
      5.02439      1.01693      8.73418         0.010642      0.001303      0.000807
      5.02465      1.03656     15.52466        -0.001672      0.006196     -0.014165
     -0.24709      7.23584      5.20975        -0.001948     -0.007587      0.014261
     -0.24669      7.25550     12.00053        -0.011253     -0.003421     -0.000805
     -0.25294      7.26175     19.04153        -0.024837     -0.014517     -0.003909
      6.14322      3.79889      1.73568         0.005046      0.010037      0.001995
      6.15156      3.85295      8.69192         0.005737      0.003685      0.000552
      6.14429      3.83378     15.48430         0.011935      0.017251      0.017693
     -1.36670      4.43875      5.25023        -0.009844     -0.018499     -0.017324
     -1.37385      4.41948     12.04274        -0.002812     -0.004254     -0.000237
     -1.36592      4.47369     18.99883        -0.002149     -0.009770     -0.002305
      3.17623      3.40693      1.76828        -0.018363      0.003503     -0.002436
      3.14360      3.40515      8.73194        -0.000721      0.004782     -0.001052
      3.15647      3.39426     15.52506        -0.016014      0.005609     -0.009258
      1.62105      4.87805      5.20937         0.015387     -0.002267      0.009055
      1.63417      4.86726     12.00275        -0.000668     -0.002918      0.001600
      1.60109      4.86549     18.96626         0.016955     -0.001018      0.002219
      0.05152      0.00261      1.62618        -0.004454     -0.003650      0.003841
      9.54758      0.00314      8.26686        -0.001098      0.001111     -0.011519
     -4.78125      8.26979     15.79248        -0.005621     -0.004804      0.026606
      0.00648      0.00263      4.94223         0.005960      0.004867     -0.024572
     -4.76994      8.26934     12.46759         0.001332     -0.001219      0.012306
     -0.05051     -0.00263     19.10836         0.005908      0.003914     -0.006998
      1.20619      2.13858      1.77694         0.004375      0.005521     -0.007759
      1.18385      2.04374      8.64734        -0.001136      0.000746     -0.000872
      1.19100      2.07195     15.54222        -0.006928      0.002042      0.007194
      3.58649      6.20043      5.19234         0.007540     -0.002768     -0.006806
      3.59378      6.22871     12.08725         0.001926     -0.001219      0.000186
      3.57117      6.13353     18.95747        -0.003240     -0.005958      0.008426
      7.18597     -0.00811      1.73068        -0.000514      0.007805      0.007450
      7.18674      0.00568      8.64954         0.006577      0.004204      0.007707
      7.15290     -0.00069     15.54447        -0.000097      0.013306     -0.008787
      2.40067      0.00075      5.19010         0.000199     -0.012291      0.008851
     -2.40904      8.26673     12.08503        -0.006516     -0.003244     -0.008336
      2.36733      0.00810     19.00399         0.000444     -0.006428     -0.006932
     -3.56139      6.14909      1.76007         0.003713     -0.003024     -0.002366
      5.95188      6.23242      8.64598         0.004861     -0.005898     -0.010360
     -3.57640      6.19996     15.53524        -0.001371     -0.013042      0.005691
      8.35387      2.07254      5.19931         0.000646      0.012609     -0.005742
     -1.17414      2.04006     12.08861        -0.006002      0.005363      0.009822
     -1.21345      2.12355     18.97447        -0.004813      0.002421      0.003117
      0.02474      5.51777      6.92805        -0.021375     -0.013211     -0.005371
      0.01517      5.51487     13.81206        -0.008111      0.003065     -0.003497
      0.00761      5.51476      0.01164        -0.012611     -0.003245     -0.008409
      4.76242      2.75749      6.92253         0.007788     -0.002940      0.003182
      4.75296      2.75471     13.80648         0.021447      0.013054      0.004921
      4.76975      2.75763     20.72294         0.012534      0.003064      0.008616
      4.77602      2.71740      3.47321         0.009752      0.001630     -0.015769
      4.80022      2.76438     10.40396        -0.004953     -0.000246     -0.002436
      4.79865      2.75265     17.27294        -0.011442     -0.010236      0.001901
     -0.02124      5.51969      3.46156         0.011544      0.010338     -0.001181
     -0.02251      5.50806     10.33060         0.004811      0.000050      0.002167
      0.00158      5.55526     17.26137        -0.010211     -0.001845      0.015897
      3.66534      0.25010      1.72329        -0.012588      0.009713     -0.026280
      3.67009      0.24474      8.63639         0.002690     -0.002045      0.000659
      3.67239      0.25335     15.55091         0.006245      0.002588      0.006203
      1.10508      8.01900      5.18369        -0.005893      0.009947     -0.005701
      1.10762      8.02758     12.09817        -0.002812      0.011876     -0.002899
      1.11206      8.02217     19.01122         0.011852      0.003177      0.028915
      7.51018      3.04028      1.72296        -0.020563      0.004494      0.003600
      7.49632      3.05978      8.63478        -0.000276     -0.007002      0.016819
      7.50299      3.06371     15.54309        -0.024853     -0.013129      0.001003
     -2.72533      5.20881      5.19154         0.014303      0.006295     -0.000329
     -2.71851      5.21270     12.09980        -0.007757      0.002021     -0.018855
     -2.73279      5.23234     19.01157         0.011881     -0.012679     -0.002286
      3.16007      4.96979      1.72796         0.026717      0.001751     -0.019960
      3.15368      4.96534      8.64878         0.004123      0.002624      0.010292
      3.15537      4.95616     15.54473         0.023945     -0.006865     -0.008638
      1.62208      3.31625      5.18970        -0.012798      0.000507      0.008423
      1.62392      3.30712     12.08589         0.005185     -0.006502     -0.014539
      1.61717      3.30269     19.00658        -0.015847     -0.007263      0.021688
      0.02813      0.00975      3.96197        -0.004023      0.003273      0.020704
     -4.76649      8.26719     13.44597        -0.003676      0.002311     -0.011288
      9.13884     -0.05725     20.01391        -0.025958      0.024864      0.026365
      0.41294      0.05706      0.71998         0.024750     -0.024890     -0.023445
      9.54414      0.00530      7.28850         0.003568     -0.002352      0.010639
     -4.80302      8.26265     16.77279         0.004108     -0.003238     -0.022872
 -----------------------------------------------------------------------------------
    total drift:                                0.001476      0.001624     -0.000469


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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -934.61580353 eV

  energy  without entropy=     -934.61580353  energy(sigma->0) =     -934.61580353
 
 d Force = 0.7980555E-03[ 0.337E-03, 0.126E-02]  d Energy = 0.8066809E-03-0.863E-05
 d Force =-0.8496236E-01[-0.892E-01,-0.807E-01]  d Ewald  =-0.8496194E-01-0.420E-06


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


    POTLOK:  cpu time    0.04: real time    0.04


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


 stress matrix after NEB project (eV)
    -46.69887      0.51484      1.20007
      0.51484    -43.89230     -0.05104
      1.20007     -0.05104    -45.70916
  FORCES: max atom, RMS     0.044577    0.020459
  FORCE total and by dimension    0.235058    0.038689
  Stress total and by dimension   78.740474   46.698870


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


    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   :      61321.68 KBytes
  max/ min on nodes  :       5747.46       4784.36

    ORTHCH:  cpu time    0.25: real time    0.24
     LOOP+:  cpu time   12.81: real time   12.87


----------------------------------------- Iteration   37(   1)  ---------------------------------------


    POTLOK:  cpu time    0.03: real time    0.03
    SETDIJ:  cpu time    0.01: real time    0.01
     EDDAV:  cpu time    1.80: real time    1.81
       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    1.89: real time    1.90

 eigenvalue-minimisations  :  4356
 total energy-change (2. order) : 0.2020570E-03  (-0.1198258E-01)
 number of electron     863.9999954 magnetization 
 augmentation part      122.8596659 magnetization 

 Broyden mixing:
  rms(total) = 0.86483E-02    rms(broyden)= 0.86131E-02
  rms(prec ) = 0.87962E-02
  weight for this iteration     100.00

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      3158.96111844
  Ewald energy   TEWEN  =    -49540.91025239
  -Hartree energ DENC   =    -17291.03172829
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      3631.59467585
  PAW double counting   =    101754.47497498  -101750.71687729
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -8039.67379716
  atomic energy  EATOM  =     67142.68628395
  ---------------------------------------------------
  free energy    TOTEN  =      -934.61560190 eV

  energy without entropy =     -934.61560190  energy(sigma->0) =     -934.61560190


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




----------------------------------------- Iteration   37(   2)  ---------------------------------------


    POTLOK:  cpu time    0.03: real time    0.03
    SETDIJ:  cpu time    0.01: real time    0.01
    EDDIAG:  cpu time    0.34: real time    0.34
  RMM-DIIS:  cpu time    0.73: real time    0.73
    ORTHCH:  cpu time    0.12: real time    0.12
       DOS:  cpu time    0.00: real time    0.00
    CHARGE:  cpu time    0.04: real time    0.04
    MIXING:  cpu time    0.00: real time    0.00
    --------------------------------------------
      LOOP:  cpu time    1.27: real time    1.28

 eigenvalue-minimisations  :  4176
 total energy-change (2. order) :-0.3048770E-03  (-0.3557935E-03)
 number of electron     863.9999954 magnetization 
 augmentation part      122.8596202 magnetization 

 Broyden mixing:
  rms(total) = 0.32670E-02    rms(broyden)= 0.32563E-02
  rms(prec ) = 0.34176E-02
  weight for this iteration     100.00

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

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      3158.96111844
  Ewald energy   TEWEN  =    -49540.91025239
  -Hartree energ DENC   =    -17291.05246772
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      3631.59582961
  PAW double counting   =    101755.86526417  -101752.10725483
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -8039.65442801
  atomic energy  EATOM  =     67142.68628395
  ---------------------------------------------------
  free energy    TOTEN  =      -934.61590678 eV

  energy without entropy =     -934.61590678  energy(sigma->0) =     -934.61590678


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




----------------------------------------- Iteration   37(   3)  ---------------------------------------


    POTLOK:  cpu time    0.03: real time    0.03
    SETDIJ:  cpu time    0.01: real time    0.01
    EDDIAG:  cpu time    0.34: real time    0.34
  RMM-DIIS:  cpu time    0.92: real time    0.93
    ORTHCH:  cpu time    0.12: real time    0.12
       DOS:  cpu time    0.00: real time    0.00
    CHARGE:  cpu time    0.04: real time    0.04
    MIXING:  cpu time    0.00: real time    0.00
    --------------------------------------------
      LOOP:  cpu time    1.47: real time    1.48

 eigenvalue-minimisations  :  5186
 total energy-change (2. order) : 0.2614471E-04  (-0.1199401E-04)
 number of electron     863.9999954 magnetization 
 augmentation part      122.8596459 magnetization 

 Broyden mixing:
  rms(total) = 0.19979E-02    rms(broyden)= 0.19963E-02
  rms(prec ) = 0.21001E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.6470
  1.0444  2.2496

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      3158.96111844
  Ewald energy   TEWEN  =    -49540.91025239
  -Hartree energ DENC   =    -17291.05518323
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      3631.59582073
  PAW double counting   =    101756.15029374  -101752.39249030
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -8039.65147157
  atomic energy  EATOM  =     67142.68628395
  ---------------------------------------------------
  free energy    TOTEN  =      -934.61588063 eV

  energy without entropy =     -934.61588063  energy(sigma->0) =     -934.61588063


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




----------------------------------------- Iteration   37(   4)  ---------------------------------------


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

 eigenvalue-minimisations  :  4490
 total energy-change (2. order) : 0.4610003E-05  (-0.6746550E-05)
 number of electron     863.9999954 magnetization 
 augmentation part      122.8596838 magnetization 

 Broyden mixing:
  rms(total) = 0.74484E-03    rms(broyden)= 0.74400E-03
  rms(prec ) = 0.79042E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.3155
  2.2177  0.9112  0.8176

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      3158.96111844
  Ewald energy   TEWEN  =    -49540.91025239
  -Hartree energ DENC   =    -17291.05976275
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      3631.59593803
  PAW double counting   =    101756.56116760  -101752.80368930
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -8039.64667960
  atomic energy  EATOM  =     67142.68628395
  ---------------------------------------------------
  free energy    TOTEN  =      -934.61587602 eV

  energy without entropy =     -934.61587602  energy(sigma->0) =     -934.61587602


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




----------------------------------------- Iteration   37(   5)  ---------------------------------------


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

 eigenvalue-minimisations  :  3561
 total energy-change (2. order) : 0.1566383E-05  (-0.5066413E-06)
 number of electron     863.9999954 magnetization 
 augmentation part      122.8596787 magnetization 

 Broyden mixing:
  rms(total) = 0.42291E-03    rms(broyden)= 0.42286E-03
  rms(prec ) = 0.44809E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.4282
  2.2894  0.8890  1.2673  1.2673

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      3158.96111844
  Ewald energy   TEWEN  =    -49540.91025239
  -Hartree energ DENC   =    -17291.06060283
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      3631.59600413
  PAW double counting   =    101756.60665963  -101752.84920238
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -8039.64588301
  atomic energy  EATOM  =     67142.68628395
  ---------------------------------------------------
  free energy    TOTEN  =      -934.61587446 eV

  energy without entropy =     -934.61587446  energy(sigma->0) =     -934.61587446


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




----------------------------------------- Iteration   37(   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
    --------------------------------------------
      LOOP:  cpu time    1.27: real time    1.27

 eigenvalue-minimisations  :  4221
 total energy-change (2. order) :-0.1295120E-06  (-0.7599145E-06)
 number of electron     863.9999954 magnetization 
 augmentation part      122.8596787 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      3158.96111844
  Ewald energy   TEWEN  =    -49540.91025239
  -Hartree energ DENC   =    -17291.06130360
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      3631.59607245
  PAW double counting   =    101756.70846607  -101752.95104087
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -8039.64521864
  atomic energy  EATOM  =     67142.68628395
  ---------------------------------------------------
  free energy    TOTEN  =      -934.61587459 eV

  energy without entropy =     -934.61587459  energy(sigma->0) =     -934.61587459


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




 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 -71.5093       2 -71.4726       3 -71.5035       4 -71.5034       5 -71.4742
       6 -71.5102       7 -71.4973       8 -71.4708       9 -71.4737      10 -71.4737
      11 -71.4724      12 -71.4983      13 -71.4840      14 -71.4551      15 -71.4982
      16 -71.4979      17 -71.4572      18 -71.4850      19 -71.4666      20 -71.4858
      21 -71.4971      22 -71.4953      23 -71.4851      24 -71.4667      25 -71.4865
      26 -71.4892      27 -71.5267      28 -71.5250      29 -71.4885      30 -71.4862
      31 -71.5140      32 -71.4904      33 -71.5177      34 -71.5162      35 -71.4900
      36 -71.5141      37 -71.7463      38 -71.7347      39 -71.6942      40 -71.6912
      41 -71.7333      42 -71.7442      43 -71.7437      44 -71.7334      45 -71.7187
      46 -71.7153      47 -71.7320      48 -71.7416      49 -71.7111      50 -71.7309
      51 -71.7108      52 -71.7078      53 -71.7293      54 -71.7087      55 -71.6973
      56 -71.6970      57 -71.6962      58 -71.6968      59 -71.6986      60 -71.6990
      61 -71.7335      62 -71.6973      63 -71.6806      64 -71.6813      65 -71.6989
      66 -71.7351      67 -71.7352      68 -71.6898      69 -71.7021      70 -71.7026
      71 -71.6913      72 -71.7374      73 -71.3357      74 -71.0895      75 -71.1501
      76 -71.1496      77 -71.0902      78 -71.3364      79 -44.6638      80 -44.5866
      81 -44.6277      82 -44.6268      83 -44.5868      84 -44.6644      85 -44.7093
      86 -44.6024      87 -44.6134      88 -44.6128      89 -44.6028      90 -44.7099
      91 -44.6016      92 -44.5902      93 -44.6216      94 -44.6207      95 -44.5906
      96 -44.6017      97 -44.7895      98 -44.9543      99 -44.8776     100 -44.9514
     101 -44.7884     102 -44.8756     103 -44.8331     104 -44.8640     105 -44.8975
     106 -44.8988     107 -44.8659     108 -44.8363     109 -86.5502     110 -86.5433
     111 -86.5386     112 -86.5380     113 -86.5440     114 -86.5507     115 -86.5730
     116 -86.5436     117 -86.5307     118 -86.5303     119 -86.5443     120 -86.5736
     121 -86.5662     122 -86.5400     123 -86.5516     124 -86.5508     125 -86.5407
     126 -86.5668     127 -35.7880     128 -35.7623     129 -36.2661     130 -36.2635
     131 -35.7617     132 -35.7873
 
 
 
 E-fermi :   2.0552     XC(G=0): -10.0062     alpha+bet :-11.5698


 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -36.0611      2.00000
      2     -36.0583      2.00000
      3     -36.0141      2.00000
      4     -36.0128      2.00000
      5     -35.9922      2.00000
      6     -35.9902      2.00000
      7     -35.9873      2.00000
      8     -35.9853      2.00000
      9     -35.9540      2.00000
     10     -35.9509      2.00000
     11     -35.9121      2.00000
     12     -35.9110      2.00000
     13     -35.8288      2.00000
     14     -35.8283      2.00000
     15     -35.7925      2.00000
     16     -35.7919      2.00000
     17     -35.7507      2.00000
     18     -35.7498      2.00000
     19     -35.7450      2.00000
     20     -35.7442      2.00000
     21     -35.7376      2.00000
     22     -35.7370      2.00000
     23     -35.7312      2.00000
     24     -35.7311      2.00000
     25     -35.7261      2.00000
     26     -35.7254      2.00000
     27     -35.7140      2.00000
     28     -35.7134      2.00000
     29     -35.7107      2.00000
     30     -35.7097      2.00000
     31     -18.3181      2.00000
     32     -18.2989      2.00000
     33     -18.2951      2.00000
     34     -18.2778      2.00000
     35     -18.2698      2.00000
     36     -18.2595      2.00000
     37     -18.2555      2.00000
     38     -18.2473      2.00000
     39     -18.2447      2.00000
     40     -18.2242      2.00000
     41     -18.2223      2.00000
     42     -18.1722      2.00000
     43     -18.1647      2.00000
     44     -18.1595      2.00000
     45     -18.1525      2.00000
     46     -18.1472      2.00000
     47     -18.0708      2.00000
     48     -18.0651      2.00000
     49     -17.5637      2.00000
     50     -17.4498      2.00000
     51     -17.4443      2.00000
     52     -17.3009      2.00000
     53     -17.2924      2.00000
     54     -17.2746      2.00000
     55     -17.2432      2.00000
     56     -17.2409      2.00000
     57     -17.2351      2.00000
     58     -17.2343      2.00000
     59     -17.2283      2.00000
     60     -17.2264      2.00000
     61     -17.2127      2.00000
     62     -17.1865      2.00000
     63     -17.1813      2.00000
     64     -17.1791      2.00000
     65     -17.1785      2.00000
     66     -17.1707      2.00000
     67     -17.1619      2.00000
     68     -17.1479      2.00000
     69     -17.1297      2.00000
     70     -17.1135      2.00000
     71     -17.1060      2.00000
     72     -17.1043      2.00000
     73     -17.0874      2.00000
     74     -17.0857      2.00000
     75     -17.0798      2.00000
     76     -17.0789      2.00000
     77     -17.0769      2.00000
     78     -17.0712      2.00000
     79     -17.0704      2.00000
     80     -17.0531      2.00000
     81     -17.0504      2.00000
     82     -17.0433      2.00000
     83     -17.0406      2.00000
     84     -17.0380      2.00000
     85     -17.0363      2.00000
     86     -17.0295      2.00000
     87     -17.0272      2.00000
     88     -17.0048      2.00000
     89     -16.9918      2.00000
     90     -16.9622      2.00000
     91     -16.9609      2.00000
     92     -16.9493      2.00000
     93     -16.9347      2.00000
     94     -16.9343      2.00000
     95     -16.9255      2.00000
     96     -16.9170      2.00000
     97     -16.9056      2.00000
     98     -16.8961      2.00000
     99     -16.8912      2.00000
    100     -16.8890      2.00000
    101     -16.8860      2.00000
    102     -16.8823      2.00000
    103     -16.8820      2.00000
    104     -16.8754      2.00000
    105     -16.8734      2.00000
    106     -16.8693      2.00000
    107     -16.8627      2.00000
    108     -16.8619      2.00000
    109     -16.8540      2.00000
    110     -16.8503      2.00000
    111     -16.8489      2.00000
    112     -16.8449      2.00000
    113     -16.8442      2.00000
    114     -16.8396      2.00000
    115     -16.8346      2.00000
    116     -16.8036      2.00000
    117     -16.8034      2.00000
    118     -16.7920      2.00000
    119     -16.7828      2.00000
    120     -16.7763      2.00000
    121     -16.7714      2.00000
    122     -16.7366      2.00000
    123     -16.7284      2.00000
    124     -16.7023      2.00000
    125     -16.6941      2.00000
    126     -16.6932      2.00000
    127     -16.6845      2.00000
    128     -16.6838      2.00000
    129     -16.6823      2.00000
    130     -16.6735      2.00000
    131     -16.6439      2.00000
    132     -16.6430      2.00000
    133     -16.6393      2.00000
    134     -16.6264      2.00000
    135     -16.6144      2.00000
    136     -16.6118      2.00000
    137     -16.5965      2.00000
    138     -16.5933      2.00000
    139     -15.5865      2.00000
    140     -15.4429      2.00000
    141     -15.4411      2.00000
    142     -15.4354      2.00000
    143     -15.4233      2.00000
    144     -15.3882      2.00000
    145     -15.3827      2.00000
    146     -15.3811      2.00000
    147     -15.3729      2.00000
    148     -15.3583      2.00000
    149     -15.3500      2.00000
    150     -15.3472      2.00000
    151     -15.3243      2.00000
    152     -15.3182      2.00000
    153     -15.3177      2.00000
    154     -15.3034      2.00000
    155     -15.2557      2.00000
    156     -15.2403      2.00000
    157     -15.2369      2.00000
    158     -15.2305      2.00000
    159     -15.2292      2.00000
    160     -15.2245      2.00000
    161     -15.2211      2.00000
    162     -15.2050      2.00000
    163     -15.2047      2.00000
    164     -15.1885      2.00000
    165     -15.1876      2.00000
    166     -15.1864      2.00000
    167     -15.1835      2.00000
    168     -15.1793      2.00000
    169     -15.1699      2.00000
    170     -15.1695      2.00000
    171     -15.1664      2.00000
    172     -15.1633      2.00000
    173     -15.1426      2.00000
    174     -15.1405      2.00000
    175     -15.1095      2.00000
    176     -15.1028      2.00000
    177     -15.0907      2.00000
    178     -15.0875      2.00000
    179     -15.0841      2.00000
    180     -15.0800      2.00000
    181     -15.0796      2.00000
    182     -15.0577      2.00000
    183     -15.0557      2.00000
    184     -15.0411      2.00000
    185     -15.0389      2.00000
    186     -15.0333      2.00000
    187     -15.0330      2.00000
    188     -15.0171      2.00000
    189     -15.0129      2.00000
    190     -14.9708      2.00000
    191     -14.9526      2.00000
    192     -14.9457      2.00000
    193     -14.9308      2.00000
    194     -14.8236      2.00000
    195     -14.7405      2.00000
    196     -14.7216      2.00000
    197     -14.6519      2.00000
    198     -14.6392      2.00000
    199      -5.3272      2.00000
    200      -5.1826      2.00000
    201      -5.1767      2.00000
    202      -5.0003      2.00000
    203      -4.9934      2.00000
    204      -4.9334      2.00000
    205      -4.9259      2.00000
    206      -4.9103      2.00000
    207      -4.9062      2.00000
    208      -4.9061      2.00000
    209      -4.8914      2.00000
    210      -4.8515      2.00000
    211      -4.8427      2.00000
    212      -4.8273      2.00000
    213      -4.8216      2.00000
    214      -4.8202      2.00000
    215      -4.8191      2.00000
    216      -4.8125      2.00000
    217      -3.3184      2.00000
    218      -3.1324      2.00000
    219      -3.0829      2.00000
    220      -3.0705      2.00000
    221      -3.0355      2.00000
    222      -3.0210      2.00000
    223      -3.0158      2.00000
    224      -3.0152      2.00000
    225      -3.0056      2.00000
    226      -2.9941      2.00000
    227      -2.9917      2.00000
    228      -2.9805      2.00000
    229      -2.9784      2.00000
    230      -2.9715      2.00000
    231      -2.9667      2.00000
    232      -2.9336      2.00000
    233      -2.9293      2.00000
    234      -2.9260      2.00000
    235      -2.8661      2.00000
    236      -2.8452      2.00000
    237      -2.8169      2.00000
    238      -2.7778      2.00000
    239      -2.7735      2.00000
    240      -2.7504      2.00000
    241      -2.7479      2.00000
    242      -2.7197      2.00000
    243      -2.6889      2.00000
    244      -2.6559      2.00000
    245      -2.6523      2.00000
    246      -2.6394      2.00000
    247      -2.6376      2.00000
    248      -2.6307      2.00000
    249      -2.6070      2.00000
    250      -2.6012      2.00000
    251      -2.5729      2.00000
    252      -2.5584      2.00000
    253      -2.5513      2.00000
    254      -2.5499      2.00000
    255      -2.5437      2.00000
    256      -2.5402      2.00000
    257      -2.4825      2.00000
    258      -2.4820      2.00000
    259      -2.4705      2.00000
    260      -2.4641      2.00000
    261      -2.4590      2.00000
    262      -2.4542      2.00000
    263      -2.4391      2.00000
    264      -2.4353      2.00000
    265      -2.4219      2.00000
    266      -2.4197      2.00000
    267      -2.4116      2.00000
    268      -2.4106      2.00000
    269      -2.4032      2.00000
    270      -2.3598      2.00000
    271      -2.3389      2.00000
    272      -2.3203      2.00000
    273      -2.3131      2.00000
    274      -2.1591      2.00000
    275      -1.8669      2.00000
    276      -1.7464      2.00000
    277      -1.1032      2.00000
    278      -1.0834      2.00000
    279      -1.0829      2.00000
    280      -1.0642      2.00000
    281      -1.0451      2.00000
    282      -1.0107      2.00000
    283      -0.8836      2.00000
    284      -0.8711      2.00000
    285      -0.8692      2.00000
    286      -0.8607      2.00000
    287      -0.7932      2.00000
    288      -0.7864      2.00000
    289      -0.7397      2.00000
    290      -0.7373      2.00000
    291      -0.7167      2.00000
    292      -0.6930      2.00000
    293      -0.6828      2.00000
    294      -0.6787      2.00000
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    451       8.7549      0.00000
    452       8.7631      0.00000
    453       8.8002      0.00000
    454       8.8477      0.00000
    455       8.8554      0.00000
    456       8.8745      0.00000
    457       8.8921      0.00000
    458       8.9033      0.00000
    459       8.9221      0.00000
    460       8.9307      0.00000
    461       8.9659      0.00000
    462       8.9767      0.00000
    463       8.9932      0.00000
    464       9.0010      0.00000
    465       9.0336      0.00000
    466       9.0614      0.00000
    467       9.0791      0.00000
    468       9.0902      0.00000
    469       9.1271      0.00000
    470       9.1501      0.00000
    471       9.1520      0.00000
    472       9.1665      0.00000
    473       9.1683      0.00000
    474       9.1859      0.00000
    475       9.2031      0.00000
    476       9.2303      0.00000
    477       9.2307      0.00000
    478       9.2501      0.00000
    479       9.2519      0.00000
    480       9.2772      0.00000
    481       9.3063      0.00000
    482       9.3218      0.00000
    483       9.3331      0.00000
    484       9.3368      0.00000
    485       9.3530      0.00000
    486       9.3596      0.00000
    487       9.3598      0.00000
    488       9.3817      0.00000
    489       9.3839      0.00000
    490       9.4036      0.00000
    491       9.4073      0.00000
    492       9.4160      0.00000
    493       9.4366      0.00000
    494       9.4376      0.00000
    495       9.4415      0.00000
    496       9.4432      0.00000
    497       9.4546      0.00000
    498       9.4606      0.00000
    499       9.4747      0.00000
    500       9.4921      0.00000
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    502       9.5087      0.00000
    503       9.5180      0.00000
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    505       9.5607      0.00000
    506       9.5778      0.00000
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    508       9.6136      0.00000
    509       9.6368      0.00000
    510       9.6587      0.00000
    511       9.6796      0.00000
    512       9.6817      0.00000
    513       9.7068      0.00000
    514       9.7238      0.00000
    515       9.7386      0.00000
    516       9.7524      0.00000
    517       9.7719      0.00000
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    519       9.8039      0.00000
    520       9.8366      0.00000
    521       9.8428      0.00000
    522       9.8632      0.00000

 k-point     4 :       0.5000    0.5000    0.0000
  band No.  band energies     occupation 
      1     -36.0611      2.00000
      2     -36.0583      2.00000
      3     -36.0141      2.00000
      4     -36.0128      2.00000
      5     -35.9922      2.00000
      6     -35.9902      2.00000
      7     -35.9873      2.00000
      8     -35.9853      2.00000
      9     -35.9540      2.00000
     10     -35.9509      2.00000
     11     -35.9121      2.00000
     12     -35.9110      2.00000
     13     -35.8288      2.00000
     14     -35.8283      2.00000
     15     -35.7925      2.00000
     16     -35.7919      2.00000
     17     -35.7507      2.00000
     18     -35.7498      2.00000
     19     -35.7450      2.00000
     20     -35.7442      2.00000
     21     -35.7376      2.00000
     22     -35.7369      2.00000
     23     -35.7312      2.00000
     24     -35.7311      2.00000
     25     -35.7261      2.00000
     26     -35.7254      2.00000
     27     -35.7140      2.00000
     28     -35.7134      2.00000
     29     -35.7107      2.00000
     30     -35.7097      2.00000
     31     -18.3118      2.00000
     32     -18.3105      2.00000
     33     -18.2941      2.00000
     34     -18.2934      2.00000
     35     -18.2833      2.00000
     36     -18.2816      2.00000
     37     -18.2371      2.00000
     38     -18.2349      2.00000
     39     -18.2261      2.00000
     40     -18.2257      2.00000
     41     -18.2245      2.00000
     42     -18.2117      2.00000
     43     -18.1676      2.00000
     44     -18.1670      2.00000
     45     -18.1272      2.00000
     46     -18.1270      2.00000
     47     -18.1180      2.00000
     48     -18.0275      2.00000
     49     -17.4132      2.00000
     50     -17.3960      2.00000
     51     -17.3680      2.00000
     52     -17.3654      2.00000
     53     -17.3501      2.00000
     54     -17.3457      2.00000
     55     -17.2502      2.00000
     56     -17.2454      2.00000
     57     -17.2411      2.00000
     58     -17.2358      2.00000
     59     -17.2212      2.00000
     60     -17.2150      2.00000
     61     -17.2101      2.00000
     62     -17.2030      2.00000
     63     -17.1932      2.00000
     64     -17.1838      2.00000
     65     -17.1786      2.00000
     66     -17.1553      2.00000
     67     -17.1507      2.00000
     68     -17.1442      2.00000
     69     -17.1377      2.00000
     70     -17.1349      2.00000
     71     -17.1311      2.00000
     72     -17.1178      2.00000
     73     -17.1134      2.00000
     74     -17.1102      2.00000
     75     -17.1068      2.00000
     76     -17.0900      2.00000
     77     -17.0711      2.00000
     78     -17.0604      2.00000
     79     -17.0594      2.00000
     80     -17.0515      2.00000
     81     -17.0465      2.00000
     82     -17.0427      2.00000
     83     -17.0328      2.00000
     84     -17.0311      2.00000
     85     -17.0163      2.00000
     86     -17.0137      2.00000
     87     -17.0076      2.00000
     88     -16.9913      2.00000
     89     -16.9908      2.00000
     90     -16.9742      2.00000
     91     -16.9502      2.00000
     92     -16.9487      2.00000
     93     -16.9322      2.00000
     94     -16.9313      2.00000
     95     -16.9242      2.00000
     96     -16.9087      2.00000
     97     -16.9066      2.00000
     98     -16.9010      2.00000
     99     -16.8994      2.00000
    100     -16.8981      2.00000
    101     -16.8942      2.00000
    102     -16.8850      2.00000
    103     -16.8821      2.00000
    104     -16.8820      2.00000
    105     -16.8766      2.00000
    106     -16.8725      2.00000
    107     -16.8667      2.00000
    108     -16.8635      2.00000
    109     -16.8547      2.00000
    110     -16.8515      2.00000
    111     -16.8491      2.00000
    112     -16.8414      2.00000
    113     -16.8392      2.00000
    114     -16.8305      2.00000
    115     -16.8203      2.00000
    116     -16.8078      2.00000
    117     -16.7973      2.00000
    118     -16.7888      2.00000
    119     -16.7791      2.00000
    120     -16.7783      2.00000
    121     -16.7755      2.00000
    122     -16.7550      2.00000
    123     -16.7262      2.00000
    124     -16.7219      2.00000
    125     -16.7069      2.00000
    126     -16.7046      2.00000
    127     -16.6839      2.00000
    128     -16.6753      2.00000
    129     -16.6675      2.00000
    130     -16.6596      2.00000
    131     -16.6440      2.00000
    132     -16.6423      2.00000
    133     -16.6315      2.00000
    134     -16.6267      2.00000
    135     -16.6165      2.00000
    136     -16.6112      2.00000
    137     -16.6029      2.00000
    138     -16.5970      2.00000
    139     -15.5187      2.00000
    140     -15.4839      2.00000
    141     -15.4394      2.00000
    142     -15.4256      2.00000
    143     -15.4178      2.00000
    144     -15.4149      2.00000
    145     -15.3902      2.00000
    146     -15.3850      2.00000
    147     -15.3681      2.00000
    148     -15.3584      2.00000
    149     -15.3490      2.00000
    150     -15.3457      2.00000
    151     -15.3434      2.00000
    152     -15.3142      2.00000
    153     -15.3119      2.00000
    154     -15.3078      2.00000
    155     -15.3069      2.00000
    156     -15.2985      2.00000
    157     -15.2632      2.00000
    158     -15.2557      2.00000
    159     -15.2514      2.00000
    160     -15.2493      2.00000
    161     -15.2187      2.00000
    162     -15.2171      2.00000
    163     -15.2104      2.00000
    164     -15.2063      2.00000
    165     -15.1959      2.00000
    166     -15.1859      2.00000
    167     -15.1772      2.00000
    168     -15.1752      2.00000
    169     -15.1618      2.00000
    170     -15.1601      2.00000
    171     -15.1269      2.00000
    172     -15.1225      2.00000
    173     -15.1151      2.00000
    174     -15.1143      2.00000
    175     -15.1074      2.00000
    176     -15.0952      2.00000
    177     -15.0851      2.00000
    178     -15.0822      2.00000
    179     -15.0687      2.00000
    180     -15.0676      2.00000
    181     -15.0661      2.00000
    182     -15.0581      2.00000
    183     -15.0562      2.00000
    184     -15.0504      2.00000
    185     -15.0459      2.00000
    186     -15.0424      2.00000
    187     -15.0404      2.00000
    188     -14.9980      2.00000
    189     -14.9975      2.00000
    190     -14.9718      2.00000
    191     -14.9683      2.00000
    192     -14.9515      2.00000
    193     -14.9025      2.00000
    194     -14.8108      2.00000
    195     -14.7237      2.00000
    196     -14.7138      2.00000
    197     -14.6520      2.00000
    198     -14.6425      2.00000
    199      -5.1914      2.00000
    200      -5.1240      2.00000
    201      -5.0854      2.00000
    202      -5.0751      2.00000
    203      -5.0074      2.00000
    204      -5.0041      2.00000
    205      -4.9946      2.00000
    206      -4.9280      2.00000
    207      -4.9264      2.00000
    208      -4.9174      2.00000
    209      -4.9108      2.00000
    210      -4.9072      2.00000
    211      -4.8570      2.00000
    212      -4.8375      2.00000
    213      -4.8290      2.00000
    214      -4.7905      2.00000
    215      -4.7804      2.00000
    216      -4.7398      2.00000
    217      -3.3272      2.00000
    218      -3.3130      2.00000
    219      -3.2447      2.00000
    220      -3.2249      2.00000
    221      -3.2070      2.00000
    222      -3.1938      2.00000
    223      -3.1869      2.00000
    224      -2.9942      2.00000
    225      -2.9815      2.00000
    226      -2.9748      2.00000
    227      -2.9684      2.00000
    228      -2.9573      2.00000
    229      -2.9527      2.00000
    230      -2.9137      2.00000
    231      -2.8954      2.00000
    232      -2.8901      2.00000
    233      -2.8685      2.00000
    234      -2.8662      2.00000
    235      -2.8526      2.00000
    236      -2.8478      2.00000
    237      -2.8451      2.00000
    238      -2.8265      2.00000
    239      -2.8180      2.00000
    240      -2.8044      2.00000
    241      -2.7887      2.00000
    242      -2.7872      2.00000
    243      -2.7550      2.00000
    244      -2.6715      2.00000
    245      -2.6582      2.00000
    246      -2.6467      2.00000
    247      -2.6334      2.00000
    248      -2.6192      2.00000
    249      -2.6134      2.00000
    250      -2.6108      2.00000
    251      -2.5836      2.00000
    252      -2.5748      2.00000
    253      -2.5589      2.00000
    254      -2.5417      2.00000
    255      -2.4895      2.00000
    256      -2.4689      2.00000
    257      -2.4611      2.00000
    258      -2.4485      2.00000
    259      -2.4480      2.00000
    260      -2.4349      2.00000
    261      -2.4218      2.00000
    262      -2.4199      2.00000
    263      -2.4157      2.00000
    264      -2.3734      2.00000
    265      -2.3713      2.00000
    266      -2.3461      2.00000
    267      -2.3434      2.00000
    268      -2.3371      2.00000
    269      -2.3346      2.00000
    270      -2.3217      2.00000
    271      -2.2846      2.00000
    272      -2.2793      2.00000
    273      -2.2077      2.00000
    274      -2.1534      2.00000
    275      -1.8689      2.00000
    276      -1.7250      2.00000
    277      -1.0603      2.00000
    278      -0.9953      2.00000
    279      -0.9933      2.00000
    280      -0.9834      2.00000
    281      -0.9826      2.00000
    282      -0.9675      2.00000
    283      -0.9547      2.00000
    284      -0.8415      2.00000
    285      -0.8341      2.00000
    286      -0.8185      2.00000
    287      -0.8004      2.00000
    288      -0.7967      2.00000
    289      -0.7777      2.00000
    290      -0.7764      2.00000
    291      -0.7514      2.00000
    292      -0.6837      2.00000
    293      -0.6779      2.00000
    294      -0.6169      2.00000
    295      -0.6159      2.00000
    296      -0.5951      2.00000
    297      -0.5782      2.00000
    298      -0.5748      2.00000
    299      -0.5611      2.00000
    300      -0.5502      2.00000
    301      -0.5491      2.00000
    302      -0.5396      2.00000
    303      -0.5283      2.00000
    304      -0.4875      2.00000
    305      -0.4833      2.00000
    306      -0.4831      2.00000
    307      -0.4723      2.00000
    308      -0.4678      2.00000
    309      -0.4559      2.00000
    310      -0.4557      2.00000
    311      -0.4316      2.00000
    312      -0.4230      2.00000
    313      -0.4166      2.00000
    314      -0.3979      2.00000
    315      -0.3952      2.00000
    316      -0.3488      2.00000
    317      -0.3422      2.00000
    318      -0.3376      2.00000
    319      -0.3189      2.00000
    320      -0.3151      2.00000
    321      -0.3094      2.00000
    322      -0.2915      2.00000
    323      -0.2794      2.00000
    324      -0.2533      2.00000
    325      -0.2494      2.00000
    326      -0.2442      2.00000
    327      -0.2069      2.00000
    328      -0.1982      2.00000
    329      -0.1944      2.00000
    330      -0.1534      2.00000
    331      -0.1044      2.00000
    332      -0.0928      2.00000
    333      -0.0508      2.00000
    334      -0.0457      2.00000
    335      -0.0409      2.00000
    336      -0.0326      2.00000
    337       0.0255      2.00000
    338       0.0475      2.00000
    339       0.0602      2.00000
    340       0.0961      2.00000
    341       0.1134      2.00000
    342       0.1165      2.00000
    343       0.1511      2.00000
    344       0.1526      2.00000
    345       0.1662      2.00000
    346       0.1705      2.00000
    347       0.1720      2.00000
    348       0.1862      2.00000
    349       0.2089      2.00000
    350       0.2185      2.00000
    351       0.2271      2.00000
    352       0.2309      2.00000
    353       0.2749      2.00000
    354       0.3086      2.00000
    355       0.3138      2.00000
    356       0.3386      2.00000
    357       0.3398      2.00000
    358       0.4191      2.00000
    359       0.4362      2.00000
    360       0.4547      2.00000
    361       0.4754      2.00000
    362       0.5017      2.00000
    363       0.5035      2.00000
    364       0.5076      2.00000
    365       0.5186      2.00000
    366       0.5626      2.00000
    367       0.8289      2.00000
    368       0.8623      2.00000
    369       0.9154      2.00000
    370       0.9234      2.00000
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    372       0.9559      2.00000
    373       0.9911      2.00000
    374       1.0240      2.00000
    375       1.0654      2.00000
    376       1.0680      2.00000
    377       1.0928      2.00000
    378       1.1005      2.00000
    379       1.1371      2.00000
    380       1.1442      2.00000
    381       1.1506      2.00000
    382       1.1617      2.00000
    383       1.1755      2.00000
    384       1.1933      2.00000
    385       1.2001      2.00000
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    387       1.2296      2.00000
    388       1.2310      2.00000
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    390       1.2450      2.00000
    391       1.2621      2.00000
    392       1.2663      2.00000
    393       1.2907      2.00000
    394       1.3003      2.00000
    395       1.3169      2.00000
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    397       1.3352      2.00000
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    416       1.5670      2.00000
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    419       1.5950      2.00000
    420       1.6037      2.00000
    421       1.6092      2.00000
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    432       1.8179      2.00000
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    447       8.6325      0.00000
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    520       9.8383      0.00000
    521       9.8399      0.00000
    522       9.8705      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
 12.377 -15.075   0.025  -0.065  -0.042  -0.032   0.082   0.053
-15.075  18.382  -0.032   0.083   0.054   0.040  -0.104  -0.068
  0.025  -0.032  -8.569   0.028   0.020  10.312  -0.037  -0.027
 -0.065   0.083   0.028  -8.644  -0.052  -0.037  10.412   0.070
 -0.042   0.054   0.020  -0.052  -8.597  -0.027   0.070  10.349
 -0.032   0.040  10.312  -0.037  -0.027 -12.259   0.050   0.037
  0.082  -0.104  -0.037  10.412   0.070   0.050 -12.393  -0.094
  0.053  -0.068  -0.027   0.070  10.349   0.037  -0.094 -12.310
 total augmentation occupancy for first ion, spin component:           1
  2.915   0.520  -0.094   0.247   0.162  -0.040   0.109   0.071
  0.520   0.137  -0.089   0.231   0.150  -0.022   0.060   0.039
 -0.094  -0.089   2.211  -0.041  -0.043   0.264  -0.039  -0.031
  0.247   0.231  -0.041   2.374   0.109  -0.039   0.376   0.078
  0.162   0.150  -0.043   0.109   2.257  -0.031   0.079   0.304
 -0.040  -0.022   0.264  -0.039  -0.031   0.036  -0.012  -0.009
  0.109   0.060  -0.039   0.376   0.079  -0.012   0.069   0.023
  0.071   0.039  -0.031   0.078   0.304  -0.009   0.023   0.048


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


    CHARGE:  cpu time    0.05: real time    0.05
    FORLOC:  cpu time    0.01: real time    0.01
    FORNL :  cpu time    0.44: real time    0.44
    STRESS:  cpu time    1.33: real time    1.33
    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  3158.96112  3158.96112  3158.96112
  Ewald  -16829.41612-16863.17110-15848.79157    25.51745     3.52163   -79.62327
  Hartree  5624.83997  5604.46550  6061.75441    12.28384     0.91380   -21.35815
  E(xc)   -4053.15661 -4053.30044 -4048.53048     0.07653    -0.02724    -0.28167
  Local   -2058.03566 -2008.20650 -3394.23140   -36.31932    -6.24299    83.69369
  n-local -2180.33361 -2180.87610 -2195.69006    -0.09701     0.44703    -0.29618
  augment  1164.02199  1164.32269  1164.07401    -0.02211     0.09921     1.08968
  Kinetic 15126.43268 15133.91836 15056.74905    -0.90639     1.24352    17.95731
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total     -46.68625   -43.88647   -45.70491     0.53299    -0.04502     1.18140
  in kB     -45.65322   -42.91540   -44.69360     0.52120    -0.04403     1.15526
  external pressure =      -44.42 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
 -----------------------------------------------------------------------------------------------
   0.870E+02 0.185E+00 0.102E+03   -.104E+03 0.101E+02 -.129E+03   0.172E+02 -.103E+02 0.266E+02   -.471E-04 -.165E-03 0.109E-03
   0.836E+02 -.197E+01 0.921E+02   -.988E+02 0.133E+02 -.120E+03   0.152E+02 -.113E+02 0.277E+02   -.517E-04 -.185E-03 -.615E-03
   0.931E+02 0.640E+01 0.112E+03   -.110E+03 0.299E+01 -.139E+03   0.173E+02 -.940E+01 0.270E+02   0.165E-03 -.337E-03 0.641E-03
   -.931E+02 -.641E+01 -.112E+03   0.110E+03 -.298E+01 0.139E+03   -.174E+02 0.940E+01 -.270E+02   -.178E-03 0.307E-03 -.639E-03
   -.836E+02 0.197E+01 -.921E+02   0.988E+02 -.133E+02 0.120E+03   -.152E+02 0.113E+02 -.277E+02   0.339E-04 0.154E-03 0.654E-03
   -.870E+02 -.195E+00 -.102E+03   0.104E+03 -.101E+02 0.129E+03   -.172E+02 0.103E+02 -.266E+02   0.297E-04 0.126E-03 -.162E-03
   -.443E+02 0.757E+02 0.990E+02   0.444E+02 -.952E+02 -.126E+03   -.965E-01 0.196E+02 0.275E+02   -.259E-03 -.951E-04 -.748E-04
   -.401E+02 0.750E+02 0.923E+02   0.384E+02 -.944E+02 -.120E+03   0.164E+01 0.194E+02 0.275E+02   0.270E-04 0.258E-05 -.480E-03
   -.514E+02 0.789E+02 0.110E+03   0.528E+02 -.991E+02 -.137E+03   -.139E+01 0.202E+02 0.267E+02   -.192E-03 -.382E-03 -.338E-04
   0.514E+02 -.789E+02 -.110E+03   -.528E+02 0.991E+02 0.137E+03   0.139E+01 -.202E+02 -.267E+02   0.225E-03 0.386E-03 0.327E-04
   0.401E+02 -.750E+02 -.923E+02   -.385E+02 0.944E+02 0.120E+03   -.163E+01 -.194E+02 -.275E+02   0.830E-05 0.135E-06 0.520E-03
   0.443E+02 -.757E+02 -.990E+02   -.444E+02 0.952E+02 0.126E+03   0.107E+00 -.196E+02 -.275E+02   0.306E-03 0.957E-04 0.199E-04
   -.419E+02 -.779E+02 0.100E+03   0.590E+02 0.871E+02 -.128E+03   -.171E+02 -.919E+01 0.276E+02   -.108E-03 -.822E-04 0.491E-03
   -.432E+02 -.719E+02 0.933E+02   0.603E+02 0.798E+02 -.121E+03   -.172E+02 -.787E+01 0.279E+02   0.121E-03 0.330E-04 -.259E-03
   -.414E+02 -.837E+02 0.112E+03   0.583E+02 0.941E+02 -.139E+03   -.169E+02 -.105E+02 0.270E+02   0.581E-04 0.802E-04 0.489E-03
   0.414E+02 0.837E+02 -.112E+03   -.582E+02 -.942E+02 0.139E+03   0.169E+02 0.105E+02 -.270E+02   -.787E-04 -.556E-04 -.484E-03
   0.432E+02 0.719E+02 -.933E+02   -.603E+02 -.798E+02 0.121E+03   0.172E+02 0.788E+01 -.279E+02   -.134E-03 -.193E-05 0.296E-03
   0.419E+02 0.779E+02 -.100E+03   -.590E+02 -.872E+02 0.128E+03   0.171E+02 0.920E+01 -.276E+02   0.877E-04 0.119E-03 -.547E-03
   -.870E+02 -.113E+01 0.983E+02   0.103E+03 -.920E+01 -.126E+03   -.165E+02 0.103E+02 0.274E+02   -.101E-03 0.127E-03 0.494E-03
   -.105E+03 -.738E+01 0.106E+03   0.123E+03 -.111E+01 -.132E+03   -.187E+02 0.848E+01 0.265E+02   -.412E-04 0.130E-04 0.291E-03
   -.890E+02 -.520E+01 0.106E+03   0.105E+03 -.499E+01 -.133E+03   -.164E+02 0.102E+02 0.273E+02   -.275E-03 -.985E-04 -.453E-03
   0.890E+02 0.520E+01 -.106E+03   -.105E+03 0.500E+01 0.133E+03   0.164E+02 -.102E+02 -.273E+02   0.253E-03 0.622E-04 0.405E-03
   0.105E+03 0.737E+01 -.106E+03   -.123E+03 0.112E+01 0.132E+03   0.187E+02 -.849E+01 -.265E+02   0.255E-04 -.481E-04 -.176E-03
   0.870E+02 0.112E+01 -.983E+02   -.103E+03 0.922E+01 0.126E+03   0.164E+02 -.103E+02 -.274E+02   0.864E-04 -.164E-03 -.547E-03
   0.449E+02 -.754E+02 0.917E+02   -.433E+02 0.947E+02 -.119E+03   -.153E+01 -.192E+02 0.271E+02   0.101E-03 0.937E-04 0.601E-03
   0.590E+02 -.851E+02 0.106E+03   -.599E+02 0.105E+03 -.133E+03   0.947E+00 -.199E+02 0.268E+02   0.297E-04 0.109E-03 0.155E-03
   0.461E+02 -.781E+02 0.107E+03   -.467E+02 0.977E+02 -.134E+03   0.540E+00 -.196E+02 0.272E+02   -.782E-04 0.109E-04 -.519E-03
   -.462E+02 0.781E+02 -.107E+03   0.467E+02 -.977E+02 0.134E+03   -.530E+00 0.196E+02 -.272E+02   0.116E-03 -.103E-04 0.468E-03
   -.590E+02 0.851E+02 -.106E+03   0.599E+02 -.105E+03 0.133E+03   -.944E+00 0.199E+02 -.268E+02   0.767E-05 -.102E-03 -.446E-04
   -.448E+02 0.754E+02 -.917E+02   0.433E+02 -.946E+02 0.119E+03   0.154E+01 0.192E+02 -.271E+02   -.650E-04 -.877E-04 -.651E-03
   0.448E+02 0.759E+02 0.898E+02   -.626E+02 -.848E+02 -.116E+03   0.178E+02 0.888E+01 0.266E+02   -.209E-03 -.172E-03 0.235E-04
   0.458E+02 0.951E+02 0.105E+03   -.628E+02 -.107E+03 -.131E+03   0.170E+02 0.114E+02 0.264E+02   -.540E-05 -.464E-04 0.157E-03
   0.414E+02 0.820E+02 0.108E+03   -.583E+02 -.927E+02 -.135E+03   0.169E+02 0.107E+02 0.269E+02   -.197E-03 -.179E-03 -.782E-03
   -.415E+02 -.820E+02 -.108E+03   0.583E+02 0.927E+02 0.135E+03   -.169E+02 -.107E+02 -.269E+02   0.185E-03 0.214E-03 0.730E-03
   -.458E+02 -.952E+02 -.105E+03   0.628E+02 0.107E+03 0.131E+03   -.170E+02 -.114E+02 -.264E+02   -.123E-04 0.770E-04 -.421E-04
   -.448E+02 -.759E+02 -.898E+02   0.626E+02 0.848E+02 0.116E+03   -.178E+02 -.887E+01 -.266E+02   0.192E-03 0.199E-03 -.745E-04
   -.595E+02 -.288E+02 -.226E+01   0.846E+02 0.489E+02 0.234E+01   -.251E+02 -.201E+02 -.660E-01   -.102E-03 0.498E-04 0.558E-03
   -.643E+02 -.216E+02 -.536E+01   0.902E+02 0.404E+02 0.485E+01   -.259E+02 -.188E+02 0.510E+00   -.852E-04 0.211E-04 -.376E-03
   -.640E+02 -.273E+02 0.492E+01   0.896E+02 0.470E+02 -.445E+01   -.257E+02 -.198E+02 -.448E+00   -.226E-03 -.997E-04 -.193E-04
   0.639E+02 0.272E+02 -.495E+01   -.895E+02 -.469E+02 0.448E+01   0.257E+02 0.198E+02 0.446E+00   0.236E-03 0.126E-03 -.826E-05
   0.643E+02 0.215E+02 0.537E+01   -.902E+02 -.403E+02 -.487E+01   0.259E+02 0.188E+02 -.505E+00   0.949E-04 -.191E-05 0.462E-03
   0.594E+02 0.288E+02 0.225E+01   -.845E+02 -.489E+02 -.233E+01   0.251E+02 0.201E+02 0.642E-01   0.111E-03 -.280E-04 -.618E-03
   0.555E+02 -.454E+02 -.450E+01   -.853E+02 0.575E+02 0.475E+01   0.299E+02 -.121E+02 -.261E+00   0.135E-03 0.447E-04 0.357E-03
   0.506E+02 -.461E+02 -.963E+01   -.797E+02 0.590E+02 0.959E+01   0.292E+02 -.129E+02 0.378E-01   -.720E-04 0.712E-04 -.292E-03
   0.549E+02 -.397E+02 0.829E+01   -.847E+02 0.523E+02 -.797E+01   0.298E+02 -.127E+02 -.325E+00   0.959E-04 0.792E-04 -.874E-04
   -.548E+02 0.396E+02 -.830E+01   0.846E+02 -.523E+02 0.798E+01   -.298E+02 0.127E+02 0.324E+00   -.117E-03 -.892E-04 0.597E-04
   -.505E+02 0.461E+02 0.965E+01   0.797E+02 -.590E+02 -.961E+01   -.292E+02 0.129E+02 -.321E-01   0.520E-04 -.730E-04 0.381E-03
   -.554E+02 0.454E+02 0.450E+01   0.852E+02 -.575E+02 -.475E+01   -.299E+02 0.121E+02 0.258E+00   -.164E-03 -.398E-04 -.419E-03
   0.618E+01 0.668E+02 -.969E+00   -.270E+01 -.990E+02 0.898E+00   -.346E+01 0.322E+02 0.836E-01   0.118E-04 0.282E-05 0.394E-03
   0.127E+02 0.663E+02 -.517E+01   -.912E+01 -.980E+02 0.447E+01   -.357E+01 0.317E+02 0.712E+00   -.924E-04 -.107E-04 -.510E-03
   0.115E+02 0.685E+02 0.104E+02   -.760E+01 -.101E+03 -.106E+02   -.389E+01 0.320E+02 0.239E+00   0.691E-04 -.744E-04 0.254E-04
   -.115E+02 -.683E+02 -.104E+02   0.763E+01 0.100E+03 0.106E+02   0.388E+01 -.320E+02 -.237E+00   -.554E-04 0.549E-04 -.510E-04
   -.127E+02 -.662E+02 0.517E+01   0.913E+01 0.979E+02 -.447E+01   0.357E+01 -.317E+02 -.708E+00   0.982E-04 -.590E-05 0.597E-03
   -.619E+01 -.668E+02 0.957E+00   0.271E+01 0.990E+02 -.884E+00   0.345E+01 -.322E+02 -.868E-01   -.177E-05 -.193E-04 -.451E-03
   -.901E+02 0.145E+02 0.222E+01   0.119E+03 -.863E-01 -.300E+01   -.287E+02 -.144E+02 0.784E+00   -.144E-03 -.747E-04 0.216E-03
   -.871E+02 0.122E+02 -.145E+02   0.116E+03 0.256E+01 0.165E+02   -.286E+02 -.147E+02 -.201E+01   -.945E-04 -.511E-04 -.426E-03
   -.852E+02 0.119E+02 0.107E+02   0.113E+03 0.296E+01 -.113E+02   -.283E+02 -.149E+02 0.591E+00   0.339E-03 0.118E-04 -.183E-03
   0.852E+02 -.119E+02 -.107E+02   -.114E+03 -.295E+01 0.113E+02   0.283E+02 0.149E+02 -.587E+00   -.328E-03 -.442E-04 0.153E-03
   0.872E+02 -.122E+02 0.145E+02   -.116E+03 -.256E+01 -.165E+02   0.286E+02 0.147E+02 0.201E+01   0.104E-03 0.174E-04 0.508E-03
   0.902E+02 -.145E+02 -.226E+01   -.119E+03 0.938E-01 0.305E+01   0.287E+02 0.144E+02 -.795E+00   0.153E-03 0.328E-04 -.266E-03
   0.351E+02 -.737E+02 -.520E+01   -.625E+02 0.900E+02 0.551E+01   0.274E+02 -.163E+02 -.317E+00   0.239E-04 -.283E-04 0.482E-03
   0.335E+02 -.833E+02 -.893E+01   -.605E+02 0.101E+03 0.998E+01   0.270E+02 -.176E+02 -.105E+01   0.747E-04 0.369E-04 -.362E-03
   0.311E+02 -.794E+02 0.142E+02   -.583E+02 0.963E+02 -.155E+02   0.272E+02 -.169E+02 0.136E+01   -.474E-04 -.971E-05 0.110E-03
   -.311E+02 0.794E+02 -.142E+02   0.583E+02 -.963E+02 0.155E+02   -.272E+02 0.169E+02 -.136E+01   0.640E-04 0.422E-04 -.138E-03
   -.335E+02 0.833E+02 0.894E+01   0.606E+02 -.101E+03 -.999E+01   -.270E+02 0.176E+02 0.105E+01   -.513E-04 -.726E-05 0.442E-03
   -.351E+02 0.737E+02 0.522E+01   0.625E+02 -.900E+02 -.554E+01   -.274E+02 0.163E+02 0.317E+00   0.322E-05 0.632E-04 -.533E-03
   0.454E+02 0.655E+02 -.511E+01   -.459E+02 -.973E+02 0.587E+01   0.475E+00 0.318E+02 -.767E+00   0.538E-04 -.361E-03 0.537E-03
   0.540E+02 0.713E+02 -.150E+02   -.556E+02 -.103E+03 0.168E+02   0.159E+01 0.322E+02 -.185E+01   -.182E-04 -.839E-04 -.289E-03
   0.546E+02 0.689E+02 0.633E+01   -.558E+02 -.101E+03 -.652E+01   0.123E+01 0.321E+02 0.181E+00   0.185E-03 0.332E-03 0.429E-04
   -.546E+02 -.689E+02 -.633E+01   0.558E+02 0.101E+03 0.652E+01   -.123E+01 -.321E+02 -.180E+00   -.221E-03 -.333E-03 -.720E-04
   -.540E+02 -.713E+02 0.150E+02   0.556E+02 0.103E+03 -.168E+02   -.160E+01 -.322E+02 0.186E+01   -.168E-04 0.898E-04 0.371E-03
   -.454E+02 -.655E+02 0.509E+01   0.459E+02 0.973E+02 -.585E+01   -.483E+00 -.318E+02 0.764E+00   -.938E-04 0.364E-03 -.588E-03
   0.192E+02 0.330E+01 -.449E+02   -.315E+02 -.517E+01 0.763E+02   0.122E+02 0.186E+01 -.314E+02   0.190E-03 -.937E-04 0.443E-03
   0.891E-01 0.894E-01 -.485E+02   0.391E-01 -.162E+00 0.811E+02   -.130E+00 0.738E-01 -.326E+02   0.151E-03 0.114E-04 -.404E-03
   -.137E+01 -.691E+00 0.358E+02   0.208E+01 0.971E+00 -.680E+02   -.712E+00 -.285E+00 0.323E+02   -.672E-04 -.779E-04 -.161E-03
   0.135E+01 0.690E+00 -.358E+02   -.206E+01 -.969E+00 0.681E+02   0.709E+00 0.284E+00 -.323E+02   0.720E-04 0.757E-04 0.119E-03
   -.977E-01 -.706E-01 0.485E+02   -.309E-01 0.143E+00 -.811E+02   0.130E+00 -.734E-01 0.326E+02   -.146E-03 -.123E-04 0.460E-03
   -.193E+02 -.333E+01 0.449E+02   0.316E+02 0.520E+01 -.763E+02   -.123E+02 -.187E+01 0.314E+02   -.193E-03 0.893E-04 -.476E-03
   0.102E+03 0.506E+02 -.484E+01   -.100E+03 -.508E+02 0.521E+01   -.210E+01 0.223E+00 -.380E+00   0.136E-03 0.323E-05 0.178E-02
   0.110E+03 0.519E+02 -.248E+02   -.108E+03 -.530E+02 0.247E+02   -.189E+01 0.101E+01 0.103E+00   0.307E-04 -.167E-03 -.657E-03
   0.107E+03 0.479E+02 0.155E+02   -.105E+03 -.486E+02 -.154E+02   -.198E+01 0.689E+00 -.125E+00   -.650E-03 -.127E-03 0.492E-03
   -.107E+03 -.479E+02 -.155E+02   0.105E+03 0.485E+02 0.154E+02   0.198E+01 -.688E+00 0.126E+00   0.606E-03 0.195E-03 -.544E-03
   -.110E+03 -.520E+02 0.248E+02   0.108E+03 0.530E+02 -.247E+02   0.189E+01 -.101E+01 -.103E+00   -.784E-04 0.210E-03 0.813E-03
   -.102E+03 -.506E+02 0.484E+01   0.100E+03 0.509E+02 -.520E+01   0.209E+01 -.219E+00 0.380E+00   -.187E-03 0.502E-04 -.189E-02
   -.889E+02 0.690E+02 -.100E+02   0.884E+02 -.669E+02 0.992E+01   0.507E+00 -.210E+01 0.113E+00   -.198E-03 0.523E-04 0.344E-03
   -.987E+02 0.712E+02 -.250E+02   0.986E+02 -.690E+02 0.249E+02   0.354E-01 -.216E+01 0.162E+00   0.779E-04 0.261E-03 -.337E-03
   -.977E+02 0.646E+02 0.175E+02   0.973E+02 -.626E+02 -.174E+02   0.443E+00 -.199E+01 -.478E-01   -.208E-03 0.265E-03 -.815E-03
   0.977E+02 -.646E+02 -.175E+02   -.973E+02 0.626E+02 0.174E+02   -.444E+00 0.199E+01 0.487E-01   0.190E-03 -.366E-03 0.761E-03
   0.987E+02 -.712E+02 0.251E+02   -.986E+02 0.690E+02 -.249E+02   -.353E-01 0.216E+01 -.162E+00   -.969E-04 -.330E-03 0.490E-03
   0.890E+02 -.690E+02 0.100E+02   -.885E+02 0.669E+02 -.992E+01   -.509E+00 0.210E+01 -.115E+00   0.174E-03 -.108E-03 -.451E-03
   -.882E+01 -.111E+03 -.701E+01   0.744E+01 0.110E+03 0.737E+01   0.139E+01 0.150E+01 -.360E+00   0.153E-03 0.714E-04 0.729E-03
   -.103E+02 -.121E+03 -.250E+02   0.850E+01 0.120E+03 0.248E+02   0.184E+01 0.114E+01 0.212E+00   0.359E-03 0.156E-03 -.991E-03
   -.127E+02 -.117E+03 0.174E+02   0.111E+02 0.115E+03 -.173E+02   0.154E+01 0.136E+01 -.114E+00   -.272E-03 0.282E-04 0.210E-03
   0.127E+02 0.117E+03 -.174E+02   -.111E+02 -.115E+03 0.173E+02   -.154E+01 -.135E+01 0.113E+00   0.362E-03 -.327E-05 -.253E-03
   0.104E+02 0.121E+03 0.250E+02   -.853E+01 -.120E+03 -.248E+02   -.184E+01 -.114E+01 -.211E+00   -.288E-03 -.137E-03 0.115E-02
   0.880E+01 0.111E+03 0.698E+01   -.742E+01 -.110E+03 -.734E+01   -.138E+01 -.150E+01 0.361E+00   -.126E-03 -.123E-05 -.872E-03
   0.320E+01 -.160E+01 -.681E+02   -.319E+01 0.157E+01 0.682E+02   -.393E-01 0.170E-01 -.550E-01   -.569E-03 0.367E-03 -.895E-03
   0.228E+01 -.552E+00 -.312E+02   -.222E+01 0.480E+00 0.317E+02   -.663E-01 0.735E-01 -.473E+00   -.292E-04 0.521E-03 0.772E-03
   -.134E+01 -.538E+01 -.505E+02   0.124E+01 0.534E+01 0.507E+02   0.820E-01 0.373E-01 -.182E+00   -.130E-04 0.473E-03 -.416E-03
   -.228E+01 0.515E+00 0.312E+02   0.222E+01 -.444E+00 -.316E+02   0.665E-01 -.727E-01 0.477E+00   0.260E-04 -.525E-03 -.665E-03
   -.321E+01 0.163E+01 0.681E+02   0.319E+01 -.160E+01 -.681E+02   0.391E-01 -.176E-01 0.563E-01   0.555E-03 -.366E-03 0.976E-03
   0.133E+01 0.540E+01 0.505E+02   -.123E+01 -.536E+01 -.506E+02   -.810E-01 -.376E-01 0.183E+00   0.942E-05 -.465E-03 0.320E-03
   -.805E+01 -.424E+01 -.575E+02   0.788E+01 0.415E+01 0.579E+02   0.182E+00 0.956E-01 -.342E+00   0.554E-04 -.105E-03 0.478E-03
   0.261E+01 0.183E+01 -.492E+02   -.258E+01 -.182E+01 0.491E+02   -.347E-01 -.755E-02 0.300E-01   0.578E-04 -.679E-04 0.602E-04
   0.505E+01 0.275E+01 -.454E+02   -.492E+01 -.284E+01 0.455E+02   -.144E+00 0.739E-01 -.137E+00   0.415E-03 -.482E-04 -.101E-02
   -.505E+01 -.275E+01 0.454E+02   0.492E+01 0.283E+01 -.455E+02   0.144E+00 -.734E-01 0.134E+00   -.422E-03 0.590E-04 0.851E-03
   -.262E+01 -.184E+01 0.492E+02   0.259E+01 0.183E+01 -.491E+02   0.345E-01 0.774E-02 -.300E-01   -.602E-04 0.635E-04 0.142E-03
   0.811E+01 0.428E+01 0.576E+02   -.794E+01 -.419E+01 -.579E+02   -.183E+00 -.964E-01 0.339E+00   -.649E-04 0.103E-03 -.610E-03
   0.832E+01 0.412E+02 -.796E-01   -.919E+01 -.406E+02 0.221E+00   0.849E+00 -.596E+00 -.181E+00   0.996E-04 -.214E-03 -.144E-03
   0.873E+01 0.395E+02 -.796E+01   -.982E+01 -.387E+02 0.782E+01   0.110E+01 -.843E+00 0.150E+00   -.119E-03 -.379E-04 -.675E-03
   0.112E+02 0.409E+02 0.745E+01   -.122E+02 -.403E+02 -.723E+01   0.103E+01 -.619E+00 -.211E+00   0.766E-03 -.524E-03 0.237E-03
   -.112E+02 -.410E+02 -.745E+01   0.122E+02 0.404E+02 0.724E+01   -.104E+01 0.647E+00 0.214E+00   -.756E-03 0.437E-03 -.267E-03
   -.872E+01 -.395E+02 0.798E+01   0.982E+01 0.387E+02 -.783E+01   -.110E+01 0.855E+00 -.155E+00   0.110E-03 -.160E-04 0.755E-03
   -.831E+01 -.413E+02 0.628E-01   0.918E+01 0.407E+02 -.203E+00   -.850E+00 0.615E+00 0.183E+00   -.108E-03 0.142E-03 0.985E-04
   -.371E+02 -.103E+02 -.297E+01   0.371E+02 0.901E+01 0.287E+01   -.162E-01 0.128E+01 0.991E-01   -.163E-04 0.349E-04 0.142E-03
   -.401E+02 -.124E+02 -.602E+01   0.399E+02 0.110E+02 0.592E+01   0.208E+00 0.138E+01 0.129E+00   -.851E-04 -.172E-03 -.205E-03
   -.415E+02 -.129E+02 0.921E+01   0.414E+02 0.117E+02 -.918E+01   0.652E-01 0.120E+01 -.268E-01   -.314E-03 -.525E-03 -.757E-03
   0.416E+02 0.130E+02 -.924E+01   -.415E+02 -.117E+02 0.921E+01   -.840E-01 -.122E+01 0.312E-01   0.378E-03 0.583E-03 0.722E-03
   0.402E+02 0.124E+02 0.603E+01   -.400E+02 -.111E+02 -.593E+01   -.221E+00 -.139E+01 -.132E+00   0.144E-03 0.202E-03 0.279E-03
   0.371E+02 0.103E+02 0.297E+01   -.371E+02 -.905E+01 -.287E+01   0.250E-02 -.129E+01 -.973E-01   0.758E-04 -.205E-05 -.195E-03
   0.301E+02 -.308E+02 -.386E+01   -.289E+02 0.314E+02 0.368E+01   -.121E+01 -.601E+00 0.147E+00   0.350E-03 -.452E-03 0.127E-02
   0.304E+02 -.284E+02 -.806E+01   -.290E+02 0.289E+02 0.782E+01   -.133E+01 -.518E+00 0.260E+00   -.123E-05 0.164E-04 -.110E-03
   0.318E+02 -.289E+02 0.888E+01   -.307E+02 0.294E+02 -.886E+01   -.107E+01 -.515E+00 -.389E-01   0.498E-03 0.600E-03 0.619E-03
   -.319E+02 0.290E+02 -.887E+01   0.308E+02 -.295E+02 0.885E+01   0.109E+01 0.506E+00 0.372E-01   -.569E-03 -.581E-03 -.647E-03
   -.304E+02 0.284E+02 0.807E+01   0.291E+02 -.289E+02 -.783E+01   0.134E+01 0.512E+00 -.264E+00   -.395E-04 0.188E-04 0.192E-03
   -.301E+02 0.308E+02 0.385E+01   0.289E+02 -.314E+02 -.367E+01   0.122E+01 0.596E+00 -.143E+00   -.415E-03 0.490E-03 -.132E-02
   -.111E+01 -.205E+00 0.720E+02   0.128E+01 0.262E+00 -.798E+02   -.174E+00 -.547E-01 0.783E+01   -.320E-05 0.205E-04 0.471E-04
   -.131E+00 0.107E+00 -.706E+02   0.152E+00 -.119E+00 0.785E+02   -.243E-01 0.149E-01 -.788E+01   -.418E-04 0.201E-05 0.121E-03
   0.201E+02 0.247E+01 -.663E+02   -.231E+02 -.287E+01 0.735E+02   0.294E+01 0.429E+00 -.722E+01   0.269E-04 0.155E-04 -.119E-03
   -.201E+02 -.246E+01 0.663E+02   0.230E+02 0.287E+01 -.735E+02   -.292E+01 -.427E+00 0.722E+01   -.246E-04 -.155E-04 0.951E-04
   0.131E+00 -.105E+00 0.706E+02   -.152E+00 0.117E+00 -.785E+02   0.243E-01 -.150E-01 0.788E+01   0.425E-04 -.204E-05 -.118E-03
   0.112E+01 0.205E+00 -.720E+02   -.129E+01 -.263E+00 0.798E+02   0.175E+00 0.548E-01 -.782E+01   0.435E-05 -.216E-04 -.455E-04
 -----------------------------------------------------------------------------------------------
   0.466E-01 -.102E-01 0.840E-02   -.340E-12 0.104E-12 -.128E-12   -.454E-01 0.109E-01 -.895E-02   -.491E-04 0.543E-04 -.760E-04
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      2.83969      0.71314      0.48860        -0.018646     -0.014087     -0.013410
      2.95753      0.75141      7.35283        -0.015913      0.001138     -0.011027
      2.84553      0.68819     14.30820        -0.014200     -0.009904      0.009615
      1.93179      7.58409      6.42641         0.015064      0.008950     -0.006925
      1.82032      7.52123     13.38168         0.016851     -0.003851      0.013548
      1.93796      7.55944     20.24579         0.019738      0.011498      0.014407
      7.53083      2.13233      0.46404        -0.014087      0.009306      0.048662
      7.44398      2.16429      7.36817        -0.003259      0.007774     -0.008726
      7.57912      2.11110     14.31983         0.000854      0.002080     -0.003277
     -2.80148      6.16141      6.41475        -0.000028     -0.001285      0.004907
     -2.66635      6.10812     13.36638         0.004297     -0.005924      0.011176
     -2.75360      6.14013     20.27053         0.015751     -0.007400     -0.047866
      3.94095      5.40016      0.45621        -0.020442      0.015289     -0.010841
      3.93568      5.34491      7.36294         0.008329      0.003327     -0.022213
      3.93987      5.45809     14.30193        -0.018009     -0.002980     -0.016973
      0.83781      2.81422      6.43249         0.015391      0.002786      0.020147
      0.84200      2.92746     13.37163        -0.011253     -0.003328      0.025833
      0.83637      2.87225     20.27831         0.018427     -0.014408      0.011688
      1.87808      7.55739      3.91964         0.015785     -0.018146     -0.021290
      1.99775      7.63166     10.88874        -0.014148      0.000324      0.014190
      1.87654      7.55196     17.74281         0.001870     -0.013473     -0.046367
      2.90051      0.72029      2.99163         0.000022      0.010318      0.042402
      2.77987      0.64073      9.84571         0.013370     -0.001707     -0.012671
      2.89952      0.71508     16.81512        -0.014164      0.016594      0.017043
     -2.67499      6.10011      3.91840        -0.015401     -0.007045      0.009212
     -2.77361      6.15932     10.86851        -0.006813      0.003459     -0.005410
     -2.76858      6.15821     17.76367         0.004460      0.016874      0.032209
      7.54580      2.11435      2.97094        -0.003077     -0.014033     -0.035385
      7.55149      2.11308      9.86599         0.007896     -0.002994      0.006708
      7.45245      2.17230     16.81628         0.016478      0.010007     -0.014026
      0.81432      2.88552      3.93556         0.014394     -0.004374     -0.016757
      0.82034      2.75579     10.87562         0.003649      0.000231      0.001960
      0.82266      2.78662     17.77607         0.030116     -0.018073     -0.028088
      3.95480      5.48569      2.95853        -0.033184      0.018232      0.024608
      3.95740      5.51675      9.85892        -0.005025      0.000743     -0.000681
      3.96315      5.38680     16.79897        -0.016606      0.004278      0.013605
     -0.85890      4.04207      1.72788         0.009009     -0.019946      0.010930
     -0.83805      4.01988      8.62132        -0.012255     -0.003398     -0.002074
     -0.85273      4.04819     15.56793         0.000991     -0.017489      0.016826
      5.63013      4.22415      5.16673         0.010339      0.026932     -0.016415
      5.61572      4.25245     12.11312         0.019497      0.009853      0.002678
      5.63619      4.23029     19.00663        -0.000985      0.027617     -0.011433
      1.70484      5.50541      1.72828         0.015534      0.003970     -0.007385
      1.71088      5.53594      8.64103         0.008554     -0.004739     -0.004260
      1.71054      5.51219     15.56319         0.002892     -0.009172     -0.008410
      3.06720      2.76013      5.17120        -0.016128      0.014217      0.008585
      3.06686      2.73635     12.09355        -0.017289      0.007701      0.005048
      3.07263      2.76708     19.00632        -0.025507     -0.000175      0.006909
     -0.88929      6.98977      1.72173         0.019891     -0.035710      0.012848
     -0.87211      6.98389      8.60760        -0.004197      0.005514      0.010540
     -0.85883      6.99640     15.55561         0.009861     -0.015665     -0.021619
      5.63631      1.27628      5.17900        -0.007052      0.000121      0.021934
      5.64975      1.28860     12.12688         0.005613     -0.013944     -0.010335
      5.66680      1.28274     19.01277        -0.018388      0.025072     -0.013706
      5.03014      1.01067      1.69258         0.035190      0.016784      0.005629
      5.02437      1.01699      8.73411         0.012554      0.001806      0.000506
      5.02425      1.03675     15.52409        -0.000084      0.006251     -0.012966
     -0.24666      7.23565      5.21033        -0.005064     -0.008925      0.013163
     -0.24667      7.25545     12.00059        -0.013725     -0.004883     -0.000377
     -0.25276      7.26188     19.04229        -0.038763     -0.021169     -0.006225
      6.14319      3.79915      1.73632         0.011068      0.004446      0.002079
      6.15156      3.85296      8.69200         0.005959      0.003532     -0.000278
      6.14442      3.83416     15.48505         0.014349      0.016236      0.017185
     -1.36685      4.43837      5.24949        -0.010737     -0.017642     -0.016705
     -1.37386      4.41948     12.04266        -0.001745     -0.004254      0.000763
     -1.36591      4.47343     18.99818        -0.006642     -0.004259     -0.002619
      3.17630      3.40712      1.76784        -0.020394      0.005218     -0.000868
      3.14360      3.40516      8.73201        -0.000709      0.004788     -0.002313
      3.15660      3.39400     15.52479        -0.019199      0.006830     -0.008973
      1.62093      4.87830      5.20964         0.017993     -0.001918      0.008708
      1.63418      4.86723     12.00267        -0.001198     -0.001862      0.002978
      1.60103      4.86528     18.96670         0.018300     -0.001122      0.000393
      0.05225      0.00224      1.62605        -0.012596     -0.001564      0.015797
      9.54768      0.00313      8.26690        -0.001350      0.001075     -0.017648
     -4.78152      8.26976     15.79237        -0.006239     -0.004689      0.038962
      0.00675      0.00266      4.94232         0.006677      0.004682     -0.034927
     -4.77003      8.26935     12.46755         0.001519     -0.001222      0.018674
     -0.05125     -0.00227     19.10852         0.015075      0.002029     -0.021651
      1.20630      2.13882      1.77723         0.004950      0.004308     -0.010486
      1.18403      2.04362      8.64739        -0.002154      0.001617     -0.000253
      1.19102      2.07186     15.54234        -0.008235      0.002833      0.007074
      3.58646      6.20052      5.19221         0.009241     -0.003854     -0.006645
      3.59359      6.22883     12.08721         0.003324     -0.002347     -0.000621
      3.57105      6.13330     18.95717        -0.003403     -0.005154      0.011342
      7.18635     -0.00830      1.73027        -0.001646      0.008762      0.007183
      7.18677      0.00556      8.64962         0.007028      0.004752      0.007999
      7.15243     -0.00076     15.54466         0.001078      0.015861     -0.010836
      2.40114      0.00082      5.18991        -0.000976     -0.014141      0.010945
     -2.40908      8.26683     12.08496        -0.006916     -0.003339     -0.008871
      2.36695      0.00828     19.00440         0.001551     -0.006768     -0.006524
     -3.56163      6.14936      1.76016         0.004497     -0.006221     -0.003207
      5.95196      6.23239      8.64591         0.005138     -0.006273     -0.009800
     -3.57658      6.20031     15.53491        -0.001918     -0.014982      0.007556
      8.35405      2.07220      5.19964         0.000665      0.014345     -0.007597
     -1.17422      2.04009     12.08868        -0.006691      0.005544      0.009079
     -1.21321      2.12327     18.97438        -0.006175      0.005445      0.004039
      0.02456      5.51757      6.92816        -0.023053     -0.014034     -0.005427
      0.01493      5.51500     13.81208        -0.008408      0.002512     -0.004372
      0.00677      5.51474      0.01191        -0.011610     -0.004123     -0.011215
      4.76266      2.75736      6.92252         0.008073     -0.002334      0.003783
      4.75314      2.75491     13.80638         0.023168      0.013858      0.004957
      4.77058      2.75765     20.72267         0.011570      0.003895      0.011447
      4.77555      2.71680      3.47327         0.010792      0.003756     -0.018354
      4.80003      2.76426     10.40396        -0.004601      0.000311     -0.002000
      4.79838      2.75245     17.27279        -0.010585     -0.009572      0.002759
     -0.02097      5.51990      3.46171         0.010832      0.009659     -0.001742
     -0.02231      5.50818     10.33060         0.004457     -0.000501      0.001598
      0.00205      5.55585     17.26131        -0.011258     -0.003953      0.018669
      3.66547      0.25018      1.72357        -0.020193      0.012749     -0.039605
      3.67013      0.24480      8.63640         0.003669     -0.007582      0.006828
      3.67203      0.25349     15.55082         0.009298      0.003955      0.005721
      1.10544      8.01880      5.18378        -0.009360      0.015263     -0.004881
      1.10759      8.02747     12.09818        -0.003950      0.021991     -0.010384
      1.11193      8.02201     19.01092         0.019207      0.007001      0.043366
      7.51025      3.04035      1.72322        -0.030451     -0.000152     -0.001982
      7.49634      3.05982      8.63469         0.001293     -0.005701      0.023872
      7.50317      3.06398     15.54342        -0.032493     -0.019580     -0.002900
     -2.72545      5.20858      5.19119         0.016449      0.008502      0.004480
     -2.71848      5.21269     12.09990        -0.013462     -0.001664     -0.027268
     -2.73281      5.23231     19.01129         0.016872     -0.012153      0.004424
      3.15983      4.97006      1.72771         0.036488     -0.004876     -0.030747
      3.15378      4.96534      8.64861        -0.000554      0.003678      0.018948
      3.15511      4.95591     15.54449         0.034486     -0.006891     -0.009689
      1.62228      3.31653      5.18994        -0.016989     -0.002291      0.009800
      1.62377      3.30714     12.08609         0.014303     -0.009735     -0.024969
      1.61734      3.30245     19.00682        -0.020170     -0.003340      0.033847
      0.02843      0.00983      3.96184        -0.004199      0.003056      0.030819
     -4.76658      8.26722     13.44605        -0.003798      0.002417     -0.017184
      9.13805     -0.05676     20.01371        -0.031568      0.022992      0.040271
      0.41375      0.05658      0.72016         0.029299     -0.023185     -0.034697
      9.54422      0.00526      7.28842         0.003697     -0.002454      0.016371
     -4.80331      8.26257     16.77294         0.004286     -0.002984     -0.034858
 -----------------------------------------------------------------------------------
    total drift:                                0.001165      0.000785     -0.000629


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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -934.61587459 eV

  energy  without entropy=     -934.61587459  energy(sigma->0) =     -934.61587459
 
 d Force = 0.6127855E-04[-0.979E-06, 0.124E-03]  d Energy = 0.7105301E-04-0.977E-05
 d Force =-0.3323234E-01[-0.338E-01,-0.327E-01]  d Ewald  =-0.3322860E-01-0.374E-05


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


    POTLOK:  cpu time    0.04: real time    0.04


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


 stress matrix after NEB project (eV)
    -46.68625      0.53299      1.18140
      0.53299    -43.88647     -0.04502
      1.18140     -0.04502    -45.70491
  FORCES: max atom, RMS     0.056097    0.025272
  FORCE total and by dimension    0.290348    0.048662
  Stress total and by dimension   78.726937   46.686247


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


    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   :      61322.46 KBytes
  max/ min on nodes  :       5745.91       4784.02

    ORTHCH:  cpu time    0.24: real time    0.25
     LOOP+:  cpu time   10.76: real time   10.81


----------------------------------------- Iteration   38(   1)  ---------------------------------------


    POTLOK:  cpu time    0.03: real time    0.03
    SETDIJ:  cpu time    0.01: real time    0.01
     EDDAV:  cpu time    1.74: real time    1.74
       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    1.82: real time    1.83

 eigenvalue-minimisations  :  4176
 total energy-change (2. order) : 0.1094315E-03  (-0.4125885E-01)
 number of electron     863.9999958 magnetization 
 augmentation part      122.8598325 magnetization 

 Broyden mixing:
  rms(total) = 0.12770E-01    rms(broyden)= 0.12693E-01
  rms(prec ) = 0.13054E-01
  weight for this iteration     100.00

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      3158.96111844
  Ewald energy   TEWEN  =    -49540.99719521
  -Hartree energ DENC   =    -17290.94149684
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      3631.59631286
  PAW double counting   =    101756.71007126  -101752.95263043
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -8039.67822904
  atomic energy  EATOM  =     67142.68628395
  ---------------------------------------------------
  free energy    TOTEN  =      -934.61576502 eV

  energy without entropy =     -934.61576502  energy(sigma->0) =     -934.61576502


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




----------------------------------------- Iteration   38(   2)  ---------------------------------------


    POTLOK:  cpu time    0.03: real time    0.03
    SETDIJ:  cpu time    0.01: real time    0.01
    EDDIAG:  cpu time    0.34: real time    0.34
  RMM-DIIS:  cpu time    0.72: real time    0.73
    ORTHCH:  cpu time    0.12: real time    0.12
       DOS:  cpu time    0.00: real time    0.00
    CHARGE:  cpu time    0.04: real time    0.04
    MIXING:  cpu time    0.00: real time    0.00
    --------------------------------------------
      LOOP:  cpu time    1.27: real time    1.28

 eigenvalue-minimisations  :  4176
 total energy-change (2. order) :-0.1013751E-02  (-0.1156612E-02)
 number of electron     863.9999958 magnetization 
 augmentation part      122.8598496 magnetization 

 Broyden mixing:
  rms(total) = 0.55553E-02    rms(broyden)= 0.55360E-02
  rms(prec ) = 0.58038E-02
  weight for this iteration     100.00

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

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      3158.96111844
  Ewald energy   TEWEN  =    -49540.99719521
  -Hartree energ DENC   =    -17290.95260594
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      3631.59749322
  PAW double counting   =    101757.36385873  -101753.60684943
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -8039.66888254
  atomic energy  EATOM  =     67142.68628395
  ---------------------------------------------------
  free energy    TOTEN  =      -934.61677878 eV

  energy without entropy =     -934.61677878  energy(sigma->0) =     -934.61677878


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




----------------------------------------- Iteration   38(   3)  ---------------------------------------


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

 eigenvalue-minimisations  :  5233
 total energy-change (2. order) : 0.7119006E-04  (-0.3753264E-04)
 number of electron     863.9999958 magnetization 
 augmentation part      122.8598694 magnetization 

 Broyden mixing:
  rms(total) = 0.35533E-02    rms(broyden)= 0.35507E-02
  rms(prec ) = 0.37324E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.6669
  1.0547  2.2790

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      3158.96111844
  Ewald energy   TEWEN  =    -49540.99719521
  -Hartree energ DENC   =    -17290.95131909
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      3631.59765578
  PAW double counting   =    101757.44466233  -101753.68797876
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -8039.66993502
  atomic energy  EATOM  =     67142.68628395
  ---------------------------------------------------
  free energy    TOTEN  =      -934.61670759 eV

  energy without entropy =     -934.61670759  energy(sigma->0) =     -934.61670759


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




----------------------------------------- Iteration   38(   4)  ---------------------------------------


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

 eigenvalue-minimisations  :  4483
 total energy-change (2. order) : 0.1429324E-04  (-0.2119573E-04)
 number of electron     863.9999958 magnetization 
 augmentation part      122.8598829 magnetization 

 Broyden mixing:
  rms(total) = 0.13388E-02    rms(broyden)= 0.13375E-02
  rms(prec ) = 0.14185E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.3065
  2.2623  0.9710  0.6863

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      3158.96111844
  Ewald energy   TEWEN  =    -49540.99719521
  -Hartree energ DENC   =    -17290.95127885
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      3631.59798965
  PAW double counting   =    101757.53555369  -101753.77932181
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -8039.66984316
  atomic energy  EATOM  =     67142.68628395
  ---------------------------------------------------
  free energy    TOTEN  =      -934.61669329 eV

  energy without entropy =     -934.61669329  energy(sigma->0) =     -934.61669329


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




----------------------------------------- Iteration   38(   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    1.08: real time    1.08
    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    1.62: real time    1.63

 eigenvalue-minimisations  :  5759
 total energy-change (2. order) : 0.4740912E-05  (-0.1579354E-05)
 number of electron     863.9999958 magnetization 
 augmentation part      122.8598722 magnetization 

 Broyden mixing:
  rms(total) = 0.82140E-03    rms(broyden)= 0.82134E-03
  rms(prec ) = 0.86803E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.4293
  2.2862  0.8992  1.2658  1.2658

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      3158.96111844
  Ewald energy   TEWEN  =    -49540.99719521
  -Hartree energ DENC   =    -17290.95203306
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      3631.59802399
  PAW double counting   =    101757.53601898  -101753.77978719
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -8039.66911844
  atomic energy  EATOM  =     67142.68628395
  ---------------------------------------------------
  free energy    TOTEN  =      -934.61668855 eV

  energy without entropy =     -934.61668855  energy(sigma->0) =     -934.61668855


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




----------------------------------------- Iteration   38(   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    0.88: 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  :  4877
 total energy-change (2. order) :-0.1434528E-06  (-0.2347437E-05)
 number of electron     863.9999958 magnetization 
 augmentation part      122.8598520 magnetization 

 Broyden mixing:
  rms(total) = 0.41201E-03    rms(broyden)= 0.41130E-03
  rms(prec ) = 0.44040E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.3523
  2.4444  1.0454  1.0454  1.1131  1.1131

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      3158.96111844
  Ewald energy   TEWEN  =    -49540.99719521
  -Hartree energ DENC   =    -17290.95328645
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      3631.59806832
  PAW double counting   =    101757.52290179  -101753.76657132
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -8039.66800822
  atomic energy  EATOM  =     67142.68628395
  ---------------------------------------------------
  free energy    TOTEN  =      -934.61668870 eV

  energy without entropy =     -934.61668870  energy(sigma->0) =     -934.61668870


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




----------------------------------------- Iteration   38(   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    0.64: real time    0.64
    ORTHCH:  cpu time    0.12: real time    0.12
       DOS:  cpu time    0.00: real time    0.00
    --------------------------------------------
      LOOP:  cpu time    1.14: real time    1.14

 eigenvalue-minimisations  :  3393
 total energy-change (2. order) : 0.3632158E-06  (-0.4397962E-06)
 number of electron     863.9999958 magnetization 
 augmentation part      122.8598520 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      3158.96111844
  Ewald energy   TEWEN  =    -49540.99719521
  -Hartree energ DENC   =    -17290.95270699
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      3631.59803922
  PAW double counting   =    101757.52445841  -101753.76809263
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -8039.66859353
  atomic energy  EATOM  =     67142.68628395
  ---------------------------------------------------
  free energy    TOTEN  =      -934.61668833 eV

  energy without entropy =     -934.61668833  energy(sigma->0) =     -934.61668833


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




 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 -71.5113       2 -71.4736       3 -71.5029       4 -71.5027       5 -71.4746
       6 -71.5119       7 -71.4977       8 -71.4713       9 -71.4730      10 -71.4730
      11 -71.4723      12 -71.4983      13 -71.4833      14 -71.4538      15 -71.4991
      16 -71.4986      17 -71.4551      18 -71.4840      19 -71.4669      20 -71.4869
      21 -71.4979      22 -71.4968      23 -71.4864      24 -71.4672      25 -71.4863
      26 -71.4896      27 -71.5257      28 -71.5245      29 -71.4891      30 -71.4863
      31 -71.5140      32 -71.4904      33 -71.5163      34 -71.5153      35 -71.4901
      36 -71.5142      37 -71.7460      38 -71.7348      39 -71.6912      40 -71.6895
      41 -71.7342      42 -71.7448      43 -71.7414      44 -71.7326      45 -71.7170
      46 -71.7149      47 -71.7319      48 -71.7403      49 -71.7115      50 -71.7314
      51 -71.7111      52 -71.7095      53 -71.7306      54 -71.7101      55 -71.6984
      56 -71.6977      57 -71.6983      58 -71.6985      59 -71.6987      60 -71.6996
      61 -71.7337      62 -71.6973      63 -71.6807      64 -71.6810      65 -71.6983
      66 -71.7347      67 -71.7341      68 -71.6899      69 -71.7023      70 -71.7023
      71 -71.6908      72 -71.7356      73 -71.3359      74 -71.0895      75 -71.1499
      76 -71.1495      77 -71.0901      78 -71.3365      79 -44.6627      80 -44.5866
      81 -44.6265      82 -44.6258      83 -44.5868      84 -44.6631      85 -44.7118
      86 -44.6025      87 -44.6139      88 -44.6136      89 -44.6028      90 -44.7122
      91 -44.6002      92 -44.5906      93 -44.6218      94 -44.6211      95 -44.5909
      96 -44.6003      97 -44.7895      98 -44.9532      99 -44.8772     100 -44.9515
     101 -44.7892     102 -44.8760     103 -44.8339     104 -44.8646     105 -44.8985
     106 -44.8991     107 -44.8658     108 -44.8359     109 -86.5514     110 -86.5442
     111 -86.5392     112 -86.5388     113 -86.5446     114 -86.5516     115 -86.5730
     116 -86.5439     117 -86.5298     118 -86.5296     119 -86.5445     120 -86.5734
     121 -86.5650     122 -86.5396     123 -86.5514     124 -86.5507     125 -86.5401
     126 -86.5655     127 -35.7914     128 -35.7639     129 -36.2628     130 -36.2605
     131 -35.7634     132 -35.7906
 
 
 
 E-fermi :   2.0555     XC(G=0): -10.0062     alpha+bet :-11.5698


 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -36.0601      2.00000
      2     -36.0584      2.00000
      3     -36.0143      2.00000
      4     -36.0137      2.00000
      5     -35.9918      2.00000
      6     -35.9907      2.00000
      7     -35.9871      2.00000
      8     -35.9860      2.00000
      9     -35.9535      2.00000
     10     -35.9516      2.00000
     11     -35.9121      2.00000
     12     -35.9117      2.00000
     13     -35.8310      2.00000
     14     -35.8305      2.00000
     15     -35.7913      2.00000
     16     -35.7908      2.00000
     17     -35.7496      2.00000
     18     -35.7489      2.00000
     19     -35.7451      2.00000
     20     -35.7445      2.00000
     21     -35.7381      2.00000
     22     -35.7377      2.00000
     23     -35.7300      2.00000
     24     -35.7299      2.00000
     25     -35.7261      2.00000
     26     -35.7254      2.00000
     27     -35.7142      2.00000
     28     -35.7138      2.00000
     29     -35.7107      2.00000
     30     -35.7098      2.00000
     31     -18.3180      2.00000
     32     -18.2991      2.00000
     33     -18.2951      2.00000
     34     -18.2769      2.00000
     35     -18.2702      2.00000
     36     -18.2594      2.00000
     37     -18.2555      2.00000
     38     -18.2472      2.00000
     39     -18.2448      2.00000
     40     -18.2243      2.00000
     41     -18.2227      2.00000
     42     -18.1726      2.00000
     43     -18.1644      2.00000
     44     -18.1596      2.00000
     45     -18.1529      2.00000
     46     -18.1470      2.00000
     47     -18.0704      2.00000
     48     -18.0656      2.00000
     49     -17.5637      2.00000
     50     -17.4499      2.00000
     51     -17.4443      2.00000
     52     -17.3009      2.00000
     53     -17.2924      2.00000
     54     -17.2747      2.00000
     55     -17.2432      2.00000
     56     -17.2410      2.00000
     57     -17.2352      2.00000
     58     -17.2343      2.00000
     59     -17.2282      2.00000
     60     -17.2266      2.00000
     61     -17.2126      2.00000
     62     -17.1867      2.00000
     63     -17.1814      2.00000
     64     -17.1791      2.00000
     65     -17.1787      2.00000
     66     -17.1707      2.00000
     67     -17.1619      2.00000
     68     -17.1480      2.00000
     69     -17.1298      2.00000
     70     -17.1137      2.00000
     71     -17.1059      2.00000
     72     -17.1046      2.00000
     73     -17.0874      2.00000
     74     -17.0856      2.00000
     75     -17.0798      2.00000
     76     -17.0791      2.00000
     77     -17.0770      2.00000
     78     -17.0712      2.00000
     79     -17.0704      2.00000
     80     -17.0533      2.00000
     81     -17.0506      2.00000
     82     -17.0433      2.00000
     83     -17.0407      2.00000
     84     -17.0382      2.00000
     85     -17.0365      2.00000
     86     -17.0296      2.00000
     87     -17.0273      2.00000
     88     -17.0048      2.00000
     89     -16.9920      2.00000
     90     -16.9625      2.00000
     91     -16.9608      2.00000
     92     -16.9495      2.00000
     93     -16.9348      2.00000
     94     -16.9346      2.00000
     95     -16.9259      2.00000
     96     -16.9166      2.00000
     97     -16.9055      2.00000
     98     -16.8962      2.00000
     99     -16.8915      2.00000
    100     -16.8894      2.00000
    101     -16.8861      2.00000
    102     -16.8824      2.00000
    103     -16.8819      2.00000
    104     -16.8756      2.00000
    105     -16.8737      2.00000
    106     -16.8695      2.00000
    107     -16.8628      2.00000
    108     -16.8619      2.00000
    109     -16.8538      2.00000
    110     -16.8504      2.00000
    111     -16.8487      2.00000
    112     -16.8450      2.00000
    113     -16.8440      2.00000
    114     -16.8397      2.00000
    115     -16.8345      2.00000
    116     -16.8035      2.00000
    117     -16.8035      2.00000
    118     -16.7921      2.00000
    119     -16.7827      2.00000
    120     -16.7764      2.00000
    121     -16.7715      2.00000
    122     -16.7366      2.00000
    123     -16.7284      2.00000
    124     -16.7024      2.00000
    125     -16.6941      2.00000
    126     -16.6930      2.00000
    127     -16.6845      2.00000
    128     -16.6838      2.00000
    129     -16.6825      2.00000
    130     -16.6734      2.00000
    131     -16.6439      2.00000
    132     -16.6430      2.00000
    133     -16.6395      2.00000
    134     -16.6259      2.00000
    135     -16.6143      2.00000
    136     -16.6118      2.00000
    137     -16.5967      2.00000
    138     -16.5933      2.00000
    139     -15.5864      2.00000
    140     -15.4422      2.00000
    141     -15.4411      2.00000
    142     -15.4359      2.00000
    143     -15.4228      2.00000
    144     -15.3881      2.00000
    145     -15.3822      2.00000
    146     -15.3813      2.00000
    147     -15.3731      2.00000
    148     -15.3577      2.00000
    149     -15.3501      2.00000
    150     -15.3473      2.00000
    151     -15.3246      2.00000
    152     -15.3179      2.00000
    153     -15.3177      2.00000
    154     -15.3028      2.00000
    155     -15.2554      2.00000
    156     -15.2406      2.00000
    157     -15.2369      2.00000
    158     -15.2307      2.00000
    159     -15.2291      2.00000
    160     -15.2245      2.00000
    161     -15.2207      2.00000
    162     -15.2050      2.00000
    163     -15.2046      2.00000
    164     -15.1888      2.00000
    165     -15.1879      2.00000
    166     -15.1862      2.00000
    167     -15.1836      2.00000
    168     -15.1795      2.00000
    169     -15.1700      2.00000
    170     -15.1698      2.00000
    171     -15.1663      2.00000
    172     -15.1635      2.00000
    173     -15.1432      2.00000
    174     -15.1402      2.00000
    175     -15.1096      2.00000
    176     -15.1028      2.00000
    177     -15.0907      2.00000
    178     -15.0878      2.00000
    179     -15.0841      2.00000
    180     -15.0802      2.00000
    181     -15.0796      2.00000
    182     -15.0579      2.00000
    183     -15.0558      2.00000
    184     -15.0418      2.00000
    185     -15.0386      2.00000
    186     -15.0333      2.00000
    187     -15.0330      2.00000
    188     -15.0172      2.00000
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    411       1.5071      2.00000
    412       1.5219      2.00000
    413       1.5480      2.00000
    414       1.5508      2.00000
    415       1.5532      2.00000
    416       1.5673      2.00000
    417       1.5693      2.00000
    418       1.5886      2.00000
    419       1.5951      2.00000
    420       1.6039      2.00000
    421       1.6091      2.00000
    422       1.6313      2.00000
    423       1.6340      2.00000
    424       1.6680      2.00000
    425       1.6687      2.00000
    426       1.7421      2.00000
    427       1.7735      2.00000
    428       1.7810      2.00000
    429       1.7962      2.00000
    430       1.8024      2.00000
    431       1.8026      2.00000
    432       1.8180      2.00000
    433       7.6128      0.00000
    434       8.1116      0.00000
    435       8.1289      0.00000
    436       8.1737      0.00000
    437       8.1937      0.00000
    438       8.4140      0.00000
    439       8.4453      0.00000
    440       8.4551      0.00000
    441       8.4718      0.00000
    442       8.4812      0.00000
    443       8.5231      0.00000
    444       8.5518      0.00000
    445       8.5558      0.00000
    446       8.6050      0.00000
    447       8.6323      0.00000
    448       8.6543      0.00000
    449       8.6702      0.00000
    450       8.7566      0.00000
    451       8.7702      0.00000
    452       8.7902      0.00000
    453       8.8285      0.00000
    454       8.8426      0.00000
    455       8.8767      0.00000
    456       8.8786      0.00000
    457       8.8964      0.00000
    458       8.9005      0.00000
    459       8.9156      0.00000
    460       8.9227      0.00000
    461       8.9352      0.00000
    462       8.9749      0.00000
    463       8.9783      0.00000
    464       8.9885      0.00000
    465       9.0240      0.00000
    466       9.0783      0.00000
    467       9.0809      0.00000
    468       9.0922      0.00000
    469       9.1283      0.00000
    470       9.1433      0.00000
    471       9.1450      0.00000
    472       9.1635      0.00000
    473       9.1660      0.00000
    474       9.1789      0.00000
    475       9.2145      0.00000
    476       9.2294      0.00000
    477       9.2360      0.00000
    478       9.2448      0.00000
    479       9.2569      0.00000
    480       9.2758      0.00000
    481       9.2978      0.00000
    482       9.3195      0.00000
    483       9.3201      0.00000
    484       9.3467      0.00000
    485       9.3607      0.00000
    486       9.3615      0.00000
    487       9.3645      0.00000
    488       9.3888      0.00000
    489       9.3919      0.00000
    490       9.3973      0.00000
    491       9.4058      0.00000
    492       9.4067      0.00000
    493       9.4306      0.00000
    494       9.4406      0.00000
    495       9.4484      0.00000
    496       9.4526      0.00000
    497       9.4583      0.00000
    498       9.4766      0.00000
    499       9.4801      0.00000
    500       9.4888      0.00000
    501       9.4928      0.00000
    502       9.5009      0.00000
    503       9.5173      0.00000
    504       9.5502      0.00000
    505       9.5638      0.00000
    506       9.5764      0.00000
    507       9.5899      0.00000
    508       9.6113      0.00000
    509       9.6410      0.00000
    510       9.6552      0.00000
    511       9.6738      0.00000
    512       9.6924      0.00000
    513       9.7028      0.00000
    514       9.7132      0.00000
    515       9.7478      0.00000
    516       9.7490      0.00000
    517       9.7584      0.00000
    518       9.7891      0.00000
    519       9.8115      0.00000
    520       9.8381      0.00000
    521       9.8396      0.00000
    522       9.8707      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
 12.377 -15.075   0.025  -0.065  -0.042  -0.032   0.082   0.053
-15.075  18.382  -0.032   0.083   0.054   0.040  -0.104  -0.068
  0.025  -0.032  -8.570   0.028   0.020  10.312  -0.037  -0.027
 -0.065   0.083   0.028  -8.644  -0.052  -0.037  10.412   0.070
 -0.042   0.054   0.020  -0.052  -8.598  -0.027   0.070  10.350
 -0.032   0.040  10.312  -0.037  -0.027 -12.260   0.050   0.037
  0.082  -0.104  -0.037  10.412   0.070   0.050 -12.394  -0.094
  0.053  -0.068  -0.027   0.070  10.350   0.037  -0.094 -12.311
 total augmentation occupancy for first ion, spin component:           1
  2.915   0.520  -0.094   0.247   0.163  -0.040   0.109   0.071
  0.520   0.137  -0.089   0.231   0.151  -0.022   0.060   0.039
 -0.094  -0.089   2.211  -0.041  -0.043   0.264  -0.039  -0.031
  0.247   0.231  -0.041   2.374   0.109  -0.039   0.376   0.079
  0.163   0.151  -0.043   0.109   2.257  -0.031   0.079   0.304
 -0.040  -0.022   0.264  -0.039  -0.031   0.036  -0.012  -0.009
  0.109   0.060  -0.039   0.376   0.079  -0.012   0.069   0.024
  0.071   0.039  -0.031   0.079   0.304  -0.009   0.024   0.048


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


    CHARGE:  cpu time    0.04: real time    0.04
    FORLOC:  cpu time    0.01: real time    0.01
    FORNL :  cpu time    0.44: real time    0.44
    STRESS:  cpu time    1.33: real time    1.33
    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  3158.96112  3158.96112  3158.96112
  Ewald  -16830.83438-16861.42734-15849.20405    24.14465     3.42056   -78.84282
  Hartree  5624.03476  5605.42116  6061.49734    11.53828     1.07305   -21.09821
  E(xc)   -4053.16115 -4053.29918 -4048.53378     0.07363    -0.02723    -0.28169
  Local   -2055.80926 -2010.90909 -3393.55213   -34.22425    -6.31250    82.68407
  n-local -2180.33500 -2180.87671 -2195.70344    -0.09780     0.42209    -0.26451
  augment  1164.01919  1164.33017  1164.07422    -0.02410     0.09836     1.08708
  Kinetic 15126.43427 15133.93387 15056.76033    -0.87754     1.26024    17.88763
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total     -46.69046   -43.86601   -45.70040     0.53286    -0.06542     1.17155
  in kB     -45.65734   -42.89539   -44.68919     0.52107    -0.06397     1.14562
  external pressure =      -44.41 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
 -----------------------------------------------------------------------------------------------
   0.870E+02 0.192E+00 0.102E+03   -.104E+03 0.101E+02 -.129E+03   0.172E+02 -.103E+02 0.265E+02   -.118E-02 -.618E-03 0.843E-03
   0.837E+02 -.194E+01 0.921E+02   -.989E+02 0.133E+02 -.120E+03   0.152E+02 -.113E+02 0.277E+02   -.904E-04 -.209E-03 0.173E-03
   0.931E+02 0.642E+01 0.112E+03   -.110E+03 0.295E+01 -.139E+03   0.174E+02 -.938E+01 0.270E+02   -.927E-03 -.799E-03 0.240E-03
   -.931E+02 -.643E+01 -.112E+03   0.110E+03 -.295E+01 0.139E+03   -.174E+02 0.938E+01 -.270E+02   0.955E-03 0.813E-03 -.229E-03
   -.837E+02 0.194E+01 -.921E+02   0.989E+02 -.133E+02 0.120E+03   -.152E+02 0.113E+02 -.277E+02   0.106E-03 0.212E-03 -.167E-03
   -.870E+02 -.199E+00 -.102E+03   0.104E+03 -.101E+02 0.129E+03   -.172E+02 0.103E+02 -.265E+02   0.120E-02 0.628E-03 -.792E-03
   -.444E+02 0.756E+02 0.990E+02   0.444E+02 -.951E+02 -.126E+03   -.875E-01 0.195E+02 0.275E+02   -.111E-02 0.323E-03 -.979E-04
   -.401E+02 0.750E+02 0.923E+02   0.384E+02 -.943E+02 -.120E+03   0.164E+01 0.193E+02 0.275E+02   -.735E-04 0.250E-03 -.213E-03
   -.514E+02 0.789E+02 0.110E+03   0.527E+02 -.991E+02 -.137E+03   -.138E+01 0.202E+02 0.267E+02   -.892E-03 0.426E-03 -.218E-03
   0.514E+02 -.789E+02 -.110E+03   -.527E+02 0.991E+02 0.137E+03   0.138E+01 -.202E+02 -.267E+02   0.867E-03 -.422E-03 0.235E-03
   0.401E+02 -.750E+02 -.923E+02   -.385E+02 0.943E+02 0.120E+03   -.163E+01 -.193E+02 -.275E+02   0.502E-04 -.242E-03 0.214E-03
   0.444E+02 -.756E+02 -.990E+02   -.444E+02 0.951E+02 0.126E+03   0.943E-01 -.195E+02 -.275E+02   0.111E-02 -.304E-03 0.166E-03
   -.420E+02 -.778E+02 0.100E+03   0.591E+02 0.870E+02 -.128E+03   -.171E+02 -.919E+01 0.276E+02   -.712E-04 0.660E-03 -.356E-03
   -.432E+02 -.719E+02 0.933E+02   0.604E+02 0.797E+02 -.121E+03   -.172E+02 -.786E+01 0.279E+02   0.391E-03 -.109E-03 -.224E-04
   -.414E+02 -.838E+02 0.112E+03   0.583E+02 0.942E+02 -.139E+03   -.169E+02 -.105E+02 0.270E+02   0.653E-04 -.512E-03 -.359E-03
   0.414E+02 0.838E+02 -.112E+03   -.583E+02 -.942E+02 0.139E+03   0.169E+02 0.105E+02 -.270E+02   -.761E-04 0.493E-03 0.379E-03
   0.432E+02 0.719E+02 -.933E+02   -.604E+02 -.797E+02 0.121E+03   0.172E+02 0.786E+01 -.279E+02   -.407E-03 0.831E-04 0.356E-04
   0.420E+02 0.778E+02 -.100E+03   -.591E+02 -.870E+02 0.128E+03   0.171E+02 0.920E+01 -.276E+02   0.690E-04 -.683E-03 0.426E-03
   -.869E+02 -.127E+01 0.984E+02   0.103E+03 -.906E+01 -.126E+03   -.164E+02 0.103E+02 0.274E+02   0.165E-03 -.503E-03 -.918E-04
   -.105E+03 -.739E+01 0.105E+03   0.123E+03 -.110E+01 -.132E+03   -.187E+02 0.849E+01 0.265E+02   -.355E-03 -.492E-04 -.139E-03
   -.889E+02 -.519E+01 0.106E+03   0.105E+03 -.502E+01 -.133E+03   -.163E+02 0.102E+02 0.273E+02   -.144E-02 -.822E-03 -.857E-03
   0.889E+02 0.519E+01 -.106E+03   -.105E+03 0.502E+01 0.133E+03   0.163E+02 -.102E+02 -.273E+02   0.147E-02 0.824E-03 0.859E-03
   0.105E+03 0.739E+01 -.106E+03   -.123E+03 0.110E+01 0.132E+03   0.187E+02 -.849E+01 -.265E+02   0.368E-03 0.722E-04 0.750E-04
   0.869E+02 0.126E+01 -.984E+02   -.103E+03 0.908E+01 0.126E+03   0.164E+02 -.103E+02 -.274E+02   -.144E-03 0.516E-03 0.745E-04
   0.448E+02 -.755E+02 0.917E+02   -.433E+02 0.947E+02 -.119E+03   -.152E+01 -.193E+02 0.271E+02   -.276E-03 0.335E-03 0.906E-04
   0.590E+02 -.851E+02 0.106E+03   -.600E+02 0.105E+03 -.133E+03   0.947E+00 -.200E+02 0.268E+02   -.873E-04 0.298E-03 0.138E-03
   0.462E+02 -.782E+02 0.107E+03   -.467E+02 0.978E+02 -.134E+03   0.549E+00 -.196E+02 0.272E+02   -.302E-03 0.768E-03 0.481E-03
   -.462E+02 0.781E+02 -.107E+03   0.467E+02 -.978E+02 0.134E+03   -.543E+00 0.196E+02 -.272E+02   0.292E-03 -.746E-03 -.472E-03
   -.590E+02 0.851E+02 -.106E+03   0.600E+02 -.105E+03 0.133E+03   -.948E+00 0.200E+02 -.268E+02   0.568E-04 -.293E-03 -.204E-03
   -.448E+02 0.755E+02 -.916E+02   0.433E+02 -.947E+02 0.119E+03   0.152E+01 0.193E+02 -.271E+02   0.270E-03 -.319E-03 -.109E-03
   0.449E+02 0.759E+02 0.898E+02   -.626E+02 -.848E+02 -.116E+03   0.178E+02 0.888E+01 0.266E+02   0.848E-03 0.201E-03 -.267E-03
   0.459E+02 0.951E+02 0.105E+03   -.629E+02 -.107E+03 -.131E+03   0.170E+02 0.114E+02 0.264E+02   0.192E-03 -.244E-03 -.183E-04
   0.415E+02 0.818E+02 0.108E+03   -.583E+02 -.925E+02 -.135E+03   0.169E+02 0.107E+02 0.269E+02   0.625E-03 -.716E-03 0.313E-03
   -.415E+02 -.818E+02 -.108E+03   0.583E+02 0.925E+02 0.135E+03   -.169E+02 -.107E+02 -.269E+02   -.635E-03 0.689E-03 -.309E-03
   -.459E+02 -.952E+02 -.105E+03   0.629E+02 0.107E+03 0.131E+03   -.170E+02 -.114E+02 -.264E+02   -.182E-03 0.224E-03 -.478E-04
   -.448E+02 -.759E+02 -.897E+02   0.626E+02 0.848E+02 0.116E+03   -.178E+02 -.888E+01 -.266E+02   -.843E-03 -.217E-03 0.266E-03
   -.595E+02 -.288E+02 -.236E+01   0.846E+02 0.488E+02 0.244E+01   -.251E+02 -.201E+02 -.693E-01   -.407E-04 0.767E-05 0.857E-04
   -.643E+02 -.215E+02 -.545E+01   0.902E+02 0.403E+02 0.494E+01   -.259E+02 -.188E+02 0.503E+00   -.150E-03 0.185E-03 0.495E-04
   -.640E+02 -.272E+02 0.485E+01   0.896E+02 0.470E+02 -.439E+01   -.257E+02 -.198E+02 -.447E+00   0.255E-03 -.661E-04 0.228E-03
   0.639E+02 0.272E+02 -.488E+01   -.896E+02 -.469E+02 0.442E+01   0.257E+02 0.198E+02 0.445E+00   -.177E-03 0.126E-03 -.218E-03
   0.643E+02 0.215E+02 0.546E+01   -.902E+02 -.403E+02 -.496E+01   0.259E+02 0.188E+02 -.498E+00   0.197E-03 -.145E-03 -.103E-03
   0.594E+02 0.288E+02 0.235E+01   -.845E+02 -.488E+02 -.243E+01   0.251E+02 0.201E+02 0.680E-01   0.958E-04 0.495E-04 -.426E-04
   0.555E+02 -.453E+02 -.444E+01   -.854E+02 0.575E+02 0.469E+01   0.299E+02 -.121E+02 -.251E+00   0.281E-05 0.605E-03 -.837E-03
   0.506E+02 -.461E+02 -.958E+01   -.797E+02 0.590E+02 0.952E+01   0.292E+02 -.129E+02 0.498E-01   0.714E-04 0.267E-03 -.207E-03
   0.549E+02 -.396E+02 0.832E+01   -.847E+02 0.523E+02 -.801E+01   0.298E+02 -.126E+02 -.316E+00   -.277E-03 -.300E-03 -.609E-03
   -.548E+02 0.396E+02 -.832E+01   0.846E+02 -.522E+02 0.802E+01   -.298E+02 0.126E+02 0.315E+00   0.173E-03 0.359E-03 0.625E-03
   -.505E+02 0.461E+02 0.959E+01   0.797E+02 -.590E+02 -.954E+01   -.292E+02 0.129E+02 -.456E-01   -.133E-03 -.244E-03 0.155E-03
   -.555E+02 0.453E+02 0.445E+01   0.853E+02 -.575E+02 -.469E+01   -.299E+02 0.121E+02 0.249E+00   -.730E-04 -.581E-03 0.873E-03
   0.616E+01 0.668E+02 -.103E+01   -.267E+01 -.990E+02 0.979E+00   -.347E+01 0.322E+02 0.629E-01   0.376E-03 0.239E-03 0.491E-03
   0.127E+02 0.663E+02 -.514E+01   -.911E+01 -.980E+02 0.445E+01   -.358E+01 0.317E+02 0.708E+00   0.742E-04 0.941E-04 0.234E-03
   0.115E+02 0.685E+02 0.103E+02   -.762E+01 -.101E+03 -.106E+02   -.389E+01 0.320E+02 0.229E+00   0.602E-05 0.252E-03 0.345E-03
   -.115E+02 -.684E+02 -.103E+02   0.764E+01 0.100E+03 0.105E+02   0.389E+01 -.320E+02 -.227E+00   0.258E-04 -.370E-03 -.333E-03
   -.127E+02 -.663E+02 0.514E+01   0.912E+01 0.980E+02 -.445E+01   0.358E+01 -.317E+02 -.706E+00   -.698E-04 -.155E-03 -.288E-03
   -.616E+01 -.668E+02 0.102E+01   0.268E+01 0.990E+02 -.966E+00   0.347E+01 -.322E+02 -.650E-01   -.358E-03 -.322E-03 -.443E-03
   -.902E+02 0.146E+02 0.236E+01   0.119E+03 -.122E+00 -.317E+01   -.287E+02 -.144E+02 0.814E+00   -.731E-04 -.118E-03 -.116E-02
   -.872E+02 0.122E+02 -.144E+02   0.116E+03 0.255E+01 0.164E+02   -.286E+02 -.147E+02 -.201E+01   -.176E-04 0.117E-03 -.421E-04
   -.852E+02 0.119E+02 0.108E+02   0.114E+03 0.297E+01 -.115E+02   -.283E+02 -.149E+02 0.625E+00   -.396E-03 0.218E-03 -.967E-03
   0.852E+02 -.119E+02 -.108E+02   -.114E+03 -.296E+01 0.114E+02   0.283E+02 0.149E+02 -.621E+00   0.343E-03 -.236E-03 0.981E-03
   0.872E+02 -.122E+02 0.144E+02   -.116E+03 -.255E+01 -.164E+02   0.286E+02 0.147E+02 0.201E+01   -.986E-05 -.115E-03 -.127E-04
   0.902E+02 -.146E+02 -.240E+01   -.119E+03 0.129E+00 0.322E+01   0.287E+02 0.144E+02 -.824E+00   0.452E-04 0.114E-03 0.118E-02
   0.351E+02 -.737E+02 -.539E+01   -.625E+02 0.900E+02 0.573E+01   0.274E+02 -.163E+02 -.341E+00   0.322E-03 0.229E-03 0.749E-03
   0.335E+02 -.833E+02 -.899E+01   -.606E+02 0.101E+03 0.100E+02   0.270E+02 -.176E+02 -.105E+01   0.167E-03 0.525E-04 0.828E-06
   0.311E+02 -.794E+02 0.140E+02   -.583E+02 0.963E+02 -.153E+02   0.272E+02 -.169E+02 0.134E+01   0.510E-03 0.672E-03 0.128E-02
   -.311E+02 0.794E+02 -.140E+02   0.583E+02 -.964E+02 0.154E+02   -.272E+02 0.169E+02 -.133E+01   -.480E-03 -.705E-03 -.128E-02
   -.335E+02 0.833E+02 0.900E+01   0.606E+02 -.101E+03 -.101E+02   -.270E+02 0.176E+02 0.105E+01   -.150E-03 -.822E-04 -.462E-04
   -.352E+02 0.737E+02 0.541E+01   0.625E+02 -.900E+02 -.576E+01   -.274E+02 0.163E+02 0.342E+00   -.306E-03 -.251E-03 -.713E-03
   0.452E+02 0.655E+02 -.503E+01   -.457E+02 -.973E+02 0.578E+01   0.473E+00 0.318E+02 -.757E+00   -.297E-03 -.338E-04 -.529E-03
   0.540E+02 0.712E+02 -.149E+02   -.556E+02 -.103E+03 0.168E+02   0.160E+01 0.322E+02 -.185E+01   0.106E-05 -.112E-03 0.196E-03
   0.546E+02 0.689E+02 0.635E+01   -.558E+02 -.101E+03 -.654E+01   0.123E+01 0.321E+02 0.186E+00   0.136E-03 -.164E-03 -.422E-03
   -.546E+02 -.689E+02 -.634E+01   0.558E+02 0.101E+03 0.654E+01   -.123E+01 -.321E+02 -.186E+00   -.128E-03 0.214E-03 0.428E-03
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   0.194E+02 0.298E+01 -.450E+02   -.317E+02 -.482E+01 0.763E+02   0.122E+02 0.184E+01 -.314E+02   0.105E-02 -.801E-03 -.234E-03
   0.761E-01 0.102E+00 -.485E+02   0.493E-01 -.173E+00 0.811E+02   -.127E+00 0.722E-01 -.326E+02   0.205E-03 0.199E-04 -.119E-03
   -.130E+01 -.697E+00 0.358E+02   0.200E+01 0.985E+00 -.681E+02   -.708E+00 -.293E+00 0.323E+02   -.306E-03 -.124E-03 0.389E-03
   0.128E+01 0.698E+00 -.358E+02   -.198E+01 -.985E+00 0.681E+02   0.705E+00 0.291E+00 -.323E+02   0.306E-03 0.134E-03 -.376E-03
   -.842E-01 -.830E-01 0.485E+02   -.412E-01 0.153E+00 -.811E+02   0.127E+00 -.717E-01 0.326E+02   -.200E-03 -.260E-04 0.998E-04
   -.195E+02 -.300E+01 0.449E+02   0.318E+02 0.484E+01 -.763E+02   -.123E+02 -.185E+01 0.314E+02   -.103E-02 0.805E-03 0.261E-03
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   -.102E+03 -.507E+02 0.501E+01   0.100E+03 0.509E+02 -.537E+01   0.210E+01 -.214E+00 0.373E+00   -.158E-03 0.259E-03 -.164E-03
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   -.987E+02 0.711E+02 -.250E+02   0.987E+02 -.690E+02 0.248E+02   0.350E-01 -.216E+01 0.162E+00   -.213E-05 0.113E-03 0.118E-03
   -.978E+02 0.646E+02 0.176E+02   0.974E+02 -.626E+02 -.176E+02   0.442E+00 -.199E+01 -.514E-01   -.425E-03 0.118E-03 -.317E-04
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   0.889E+02 -.689E+02 0.101E+02   -.884E+02 0.667E+02 -.100E+02   -.508E+00 0.210E+01 -.115E+00   0.276E-04 -.531E-04 0.578E-03
   -.896E+01 -.111E+03 -.699E+01   0.757E+01 0.110E+03 0.735E+01   0.139E+01 0.149E+01 -.365E+00   0.374E-03 0.227E-03 -.173E-03
   -.103E+02 -.121E+03 -.250E+02   0.847E+01 0.120E+03 0.248E+02   0.184E+01 0.114E+01 0.214E+00   0.249E-03 0.969E-04 -.731E-04
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   0.126E+02 0.117E+03 -.172E+02   -.110E+02 -.115E+03 0.171E+02   -.154E+01 -.136E+01 0.110E+00   -.135E-03 -.229E-03 -.738E-04
   0.103E+02 0.121E+03 0.250E+02   -.850E+01 -.120E+03 -.248E+02   -.184E+01 -.114E+01 -.213E+00   -.298E-03 -.109E-03 -.216E-04
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   0.329E+01 -.159E+01 -.681E+02   -.327E+01 0.156E+01 0.681E+02   -.419E-01 0.152E-01 -.571E-01   -.364E-03 0.810E-04 0.701E-04
   0.232E+01 -.542E+00 -.312E+02   -.226E+01 0.465E+00 0.317E+02   -.672E-01 0.768E-01 -.475E+00   -.179E-03 0.352E-03 -.896E-04
   -.144E+01 -.530E+01 -.503E+02   0.135E+01 0.526E+01 0.505E+02   0.847E-01 0.355E-01 -.186E+00   -.603E-03 0.434E-03 0.193E-03
   -.232E+01 0.506E+00 0.312E+02   0.226E+01 -.429E+00 -.317E+02   0.675E-01 -.761E-01 0.478E+00   0.181E-03 -.350E-03 0.445E-04
   -.330E+01 0.162E+01 0.681E+02   0.328E+01 -.159E+01 -.681E+02   0.417E-01 -.157E-01 0.578E-01   0.367E-03 -.808E-04 -.134E-03
   0.143E+01 0.532E+01 0.503E+02   -.134E+01 -.527E+01 -.505E+02   -.836E-01 -.358E-01 0.186E+00   0.601E-03 -.442E-03 -.933E-04
   -.818E+01 -.443E+01 -.574E+02   0.800E+01 0.434E+01 0.578E+02   0.184E+00 0.964E-01 -.344E+00   -.356E-04 -.666E-03 -.119E-03
   0.257E+01 0.172E+01 -.492E+02   -.254E+01 -.172E+01 0.491E+02   -.337E-01 -.661E-02 0.313E-01   0.281E-04 -.279E-03 -.650E-04
   0.500E+01 0.267E+01 -.455E+02   -.487E+01 -.275E+01 0.456E+02   -.143E+00 0.741E-01 -.135E+00   0.103E-03 -.324E-03 0.198E-03
   -.500E+01 -.267E+01 0.455E+02   0.487E+01 0.275E+01 -.456E+02   0.143E+00 -.737E-01 0.133E+00   -.105E-03 0.321E-03 -.121E-03
   -.257E+01 -.173E+01 0.492E+02   0.254E+01 0.172E+01 -.491E+02   0.335E-01 0.683E-02 -.309E-01   -.301E-04 0.281E-03 -.625E-04
   0.823E+01 0.448E+01 0.575E+02   -.806E+01 -.439E+01 -.578E+02   -.185E+00 -.974E-01 0.343E+00   0.461E-04 0.668E-03 0.184E-03
   0.833E+01 0.412E+02 -.667E-01   -.919E+01 -.406E+02 0.200E+00   0.843E+00 -.600E+00 -.165E+00   0.961E-04 -.977E-05 -.398E-04
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   0.112E+02 0.409E+02 0.738E+01   -.122E+02 -.403E+02 -.718E+01   0.103E+01 -.619E+00 -.202E+00   0.116E-03 -.797E-04 0.155E-04
   -.112E+02 -.410E+02 -.739E+01   0.122E+02 0.404E+02 0.718E+01   -.103E+01 0.637E+00 0.203E+00   -.114E-03 0.146E-03 -.746E-05
   -.871E+01 -.395E+02 0.791E+01   0.981E+01 0.387E+02 -.776E+01   -.110E+01 0.849E+00 -.150E+00   0.296E-04 0.537E-04 -.674E-04
   -.832E+01 -.412E+02 0.522E-01   0.918E+01 0.406E+02 -.185E+00   -.843E+00 0.612E+00 0.167E+00   -.907E-04 0.688E-04 0.768E-04
   -.371E+02 -.103E+02 -.307E+01   0.371E+02 0.902E+01 0.297E+01   -.131E-01 0.128E+01 0.973E-01   -.428E-04 -.101E-03 -.116E-03
   -.401E+02 -.124E+02 -.605E+01   0.399E+02 0.110E+02 0.595E+01   0.209E+00 0.138E+01 0.126E+00   -.516E-04 -.130E-04 -.487E-04
   -.415E+02 -.129E+02 0.923E+01   0.414E+02 0.117E+02 -.920E+01   0.761E-01 0.120E+01 -.384E-01   -.998E-04 -.988E-04 0.100E-04
   0.416E+02 0.130E+02 -.926E+01   -.415E+02 -.118E+02 0.923E+01   -.874E-01 -.121E+01 0.420E-01   0.493E-04 0.652E-04 0.751E-06
   0.402E+02 0.124E+02 0.606E+01   -.400E+02 -.110E+02 -.596E+01   -.217E+00 -.139E+01 -.128E+00   -.340E-05 -.117E-04 0.313E-05
   0.371E+02 0.103E+02 0.307E+01   -.371E+02 -.904E+01 -.297E+01   0.457E-02 -.129E+01 -.959E-01   -.352E-05 0.699E-04 0.151E-03
   0.300E+02 -.307E+02 -.384E+01   -.288E+02 0.313E+02 0.367E+01   -.121E+01 -.606E+00 0.145E+00   -.104E-03 0.141E-03 -.586E-05
   0.303E+02 -.284E+02 -.803E+01   -.290E+02 0.289E+02 0.779E+01   -.133E+01 -.518E+00 0.254E+00   -.905E-05 -.268E-05 0.108E-03
   0.318E+02 -.290E+02 0.888E+01   -.307E+02 0.295E+02 -.884E+01   -.108E+01 -.507E+00 -.404E-01   -.280E-04 0.164E-04 0.399E-04
   -.318E+02 0.290E+02 -.887E+01   0.307E+02 -.295E+02 0.884E+01   0.109E+01 0.502E+00 0.396E-01   0.815E-04 -.445E-04 -.388E-04
   -.304E+02 0.284E+02 0.803E+01   0.290E+02 -.289E+02 -.780E+01   0.134E+01 0.514E+00 -.256E+00   0.603E-04 -.241E-04 -.154E-03
   -.301E+02 0.307E+02 0.383E+01   0.288E+02 -.313E+02 -.366E+01   0.122E+01 0.604E+00 -.143E+00   0.152E-03 -.171E-03 0.433E-04
   -.111E+01 -.223E+00 0.721E+02   0.128E+01 0.281E+00 -.799E+02   -.174E+00 -.552E-01 0.783E+01   0.517E-05 0.113E-04 0.794E-05
   -.119E+00 0.985E-01 -.706E+02   0.139E+00 -.110E+00 0.785E+02   -.240E-01 0.142E-01 -.788E+01   -.222E-04 -.272E-05 -.218E-04
   0.201E+02 0.246E+01 -.662E+02   -.231E+02 -.287E+01 0.735E+02   0.294E+01 0.425E+00 -.722E+01   -.527E-04 0.438E-04 0.672E-05
   -.201E+02 -.246E+01 0.663E+02   0.230E+02 0.286E+01 -.735E+02   -.293E+01 -.424E+00 0.722E+01   0.525E-04 -.424E-04 0.904E-05
   0.120E+00 -.967E-01 0.706E+02   -.140E+00 0.108E+00 -.785E+02   0.241E-01 -.143E-01 0.788E+01   0.224E-04 0.208E-05 0.198E-04
   0.111E+01 0.224E+00 -.721E+02   -.128E+01 -.282E+00 0.799E+02   0.175E+00 0.554E-01 -.783E+01   -.524E-05 -.102E-04 -.652E-05
 -----------------------------------------------------------------------------------------------
   0.493E-01 -.793E-02 0.545E-02   0.407E-12 0.666E-14 -.185E-12   -.476E-01 0.890E-02 -.594E-02   0.207E-04 0.266E-04 0.621E-04
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      2.83836      0.71275      0.48964        -0.019709     -0.015115     -0.017533
      2.95736      0.75128      7.35300        -0.015208      0.000871     -0.011209
      2.84436      0.68755     14.30827        -0.015011     -0.009489      0.010807
      1.93298      7.58473      6.42635         0.015360      0.009469     -0.009020
      1.82049      7.52134     13.38152         0.015588     -0.002524      0.012249
      1.93931      7.55982     20.24475         0.020384      0.013337      0.018316
      7.52991      2.13297      0.46401        -0.014797      0.009197      0.045881
      7.44397      2.16459      7.36803        -0.003813      0.007803     -0.007638
      7.57824      2.11175     14.31986        -0.000807      0.004411     -0.001611
     -2.80059      6.16076      6.41473         0.001105     -0.004352      0.002329
     -2.66634      6.10782     13.36653         0.004325     -0.006803      0.008797
     -2.75266      6.13950     20.27056         0.015861     -0.008348     -0.045888
      3.94104      5.40072      0.45565        -0.017217      0.015302     -0.009615
      3.93599      5.34476      7.36277         0.007676      0.002894     -0.018997
      3.93994      5.45755     14.30155        -0.015617     -0.002192     -0.017190
      0.83772      2.81477      6.43288         0.014257      0.002102      0.019056
      0.84166      2.92761     13.37181        -0.009084     -0.002814      0.020640
      0.83628      2.87169     20.27888         0.016010     -0.014677      0.009957
      1.87826      7.55679      3.91947         0.010736     -0.015186     -0.017859
      1.99740      7.63156     10.88859        -0.012776     -0.000546      0.012586
      1.87513      7.55104     17.74187        -0.001974     -0.012440     -0.040442
      2.90194      0.72119      2.99256         0.003195      0.010483      0.038110
      2.78022      0.64083      9.84587         0.012084     -0.000236     -0.011145
      2.89934      0.71566     16.81527        -0.009847      0.014975      0.015084
     -2.67538      6.10047      3.91845        -0.014257     -0.004028      0.005665
     -2.77374      6.15956     10.86869        -0.007517      0.003656     -0.007487
     -2.76897      6.15902     17.76395         0.003650      0.014772      0.031432
      7.54620      2.11355      2.97065        -0.002765     -0.012988     -0.033429
      7.55163      2.11284      9.86581         0.008130     -0.003608      0.008761
      7.45284      2.17194     16.81621         0.014581      0.005883     -0.008946
      0.81522      2.88590      3.93564         0.012292     -0.004306     -0.012383
      0.82045      2.75560     10.87568         0.002242     -0.000952      0.000734
      0.82337      2.78617     17.77644         0.028553     -0.018750     -0.025380
      3.95407      5.48614      2.95815        -0.030396      0.018987      0.023218
      3.95728      5.51694      9.85885        -0.002994      0.001544      0.000398
      3.96225      5.38642     16.79889        -0.013601      0.004160      0.010071
     -0.85882      4.04194      1.72818         0.007857     -0.020586      0.011951
     -0.83808      4.01999      8.62153        -0.012668     -0.004246     -0.001791
     -0.85225      4.04812     15.56830        -0.004310     -0.021330      0.017195
      5.62969      4.22425      5.16636         0.011646      0.027366     -0.016781
      5.61577      4.25237     12.11291         0.016867      0.008197      0.002314
      5.63614      4.23047     19.00633        -0.003142      0.025089     -0.012328
      1.70475      5.50587      1.72727         0.015441      0.003597     -0.006936
      1.71104      5.53612      8.64061         0.008959     -0.005362     -0.003512
      1.71031      5.51164     15.56235         0.006214     -0.009718     -0.008307
      3.06737      2.76071      5.17205        -0.014152      0.012629      0.008380
      3.06667      2.73618     12.09397        -0.013931      0.006891      0.004134
      3.07268      2.76663     19.00733        -0.021039     -0.001347      0.006622
     -0.88895      6.99004      1.72249         0.016555     -0.033383      0.011675
     -0.87194      6.98394      8.60784        -0.004386      0.006067      0.009946
     -0.85892      6.99673     15.55598         0.009944     -0.014809     -0.021758
      5.63642      1.27589      5.17863        -0.008320      0.005085      0.022058
      5.64958      1.28852     12.12664         0.005240     -0.010672     -0.009738
      5.66648      1.28243     19.01200        -0.015916      0.027625     -0.012232
      5.03022      1.01064      1.69129         0.037578      0.018785      0.005575
      5.02447      1.01710      8.73400         0.012050      0.000932     -0.000305
      5.02353      1.03715     15.52295         0.003448      0.007842     -0.009644
     -0.24597      7.23524      5.21148        -0.006736     -0.008677      0.009757
     -0.24677      7.25532     12.00070        -0.012080     -0.002656      0.000394
     -0.25284      7.26190     19.04357        -0.039897     -0.021811     -0.006121
      6.14326      3.79965      1.73748         0.010090      0.001199      0.001976
      6.15163      3.85301      8.69213         0.005291      0.002201      0.001045
      6.14481      3.83499     15.48654         0.009002      0.014057      0.014240
     -1.36722      4.43753      5.24800        -0.007696     -0.014895     -0.013688
     -1.37391      4.41942     12.04253        -0.003054     -0.002542     -0.000701
     -1.36596      4.47292     18.99703        -0.007398     -0.001057     -0.002283
      3.17620      3.40750      1.76706        -0.017432      0.005881     -0.000851
      3.14359      3.40524      8.73212         0.000014      0.003642     -0.002432
      3.15663      3.39361     15.52423        -0.018162      0.003411     -0.008374
      1.62090      4.87872      5.21021         0.017632     -0.000732      0.008243
      1.63417      4.86716     12.00257        -0.001272     -0.002155      0.002929
      1.60112      4.86491     18.96748         0.016126     -0.003911      0.000547
      0.05341      0.00158      1.62599        -0.013962      0.003036      0.007986
      9.54784      0.00312      8.26680        -0.001224      0.001020     -0.011177
     -4.78206      8.26967     15.79257        -0.006486     -0.004665      0.024862
      0.00729      0.00277      4.94212         0.006948      0.004606     -0.021423
     -4.77019      8.26936     12.46766         0.001380     -0.001176      0.011523
     -0.05239     -0.00161     19.10858         0.016135     -0.002666     -0.012735
      1.20655      2.13927      1.77764         0.003035      0.002808     -0.011850
      1.18434      2.04344      8.64747        -0.003336      0.002572     -0.000091
      1.19098      2.07172     15.54263        -0.010905      0.004961      0.006037
      3.58652      6.20065      5.19192         0.011234     -0.005449     -0.005676
      3.59329      6.22900     12.08712         0.004012     -0.002958     -0.000630
      3.57080      6.13285     18.95678        -0.002020     -0.003186      0.012518
      7.18699     -0.00854      1.72963        -0.002823      0.008830      0.009661
      7.18691      0.00542      8.64984         0.007610      0.004804      0.006325
      7.15162     -0.00072     15.54489         0.003597      0.016973     -0.013821
      2.40194      0.00079      5.18968        -0.003499     -0.016061      0.013947
     -2.40922      8.26699     12.08473        -0.007474     -0.003990     -0.007036
      2.36631      0.00852     19.00504         0.002690     -0.007625     -0.009160
     -3.56199      6.14977      1.76027         0.006604     -0.010227     -0.003187
      5.95216      6.23229      8.64569         0.004627     -0.006458     -0.009864
     -3.57691      6.20076     15.53441        -0.001143     -0.015508      0.011265
      8.35438      2.07175      5.20014         0.000628      0.015152     -0.011325
     -1.17444      2.04019     12.08890        -0.005575      0.006029      0.009316
     -1.21285      2.12284     18.97428        -0.007586      0.009838      0.003735
      0.02399      5.51707      6.92829        -0.023605     -0.014866     -0.005698
      0.01441      5.51524     13.81206        -0.007822     -0.000073     -0.003557
      0.00517      5.51467      0.01226        -0.009063     -0.006145     -0.013071
      4.76318      2.75712      6.92253         0.007513      0.000219      0.003384
      4.75371      2.75541     13.80624         0.023771      0.014715      0.005303
      4.77217      2.75772     20.72232         0.009034      0.005915      0.013312
      4.77485      2.71580      3.47317         0.010451      0.007357     -0.018545
      4.79963      2.76405     10.40394        -0.004333      0.001275     -0.002056
      4.79780      2.75200     17.27255        -0.011333     -0.007634      0.004522
     -0.02039      5.52036      3.46196         0.011574      0.007734     -0.003668
     -0.02192      5.50838     10.33062         0.004209     -0.001416      0.001687
      0.00274      5.55686     17.26141        -0.010879     -0.007565      0.018550
      3.66550      0.25046      1.72365        -0.018635      0.006569     -0.031298
      3.67022      0.24483      8.63647         0.006072     -0.009209      0.005146
      3.67150      0.25377     15.55071         0.004899     -0.000293      0.006208
      1.10597      8.01860      5.18390        -0.004415      0.010322     -0.005934
      1.10749      8.02751     12.09808        -0.006374      0.017223     -0.007159
      1.11190      8.02181     19.01085         0.018562      0.005649      0.033766
      7.51006      3.04047      1.72366        -0.026963     -0.001053     -0.002598
      7.49637      3.05982      8.63479         0.001637     -0.004023      0.022173
      7.50314      3.06424     15.54398        -0.021621     -0.015380     -0.010041
     -2.72550      5.20827      5.19064         0.012703      0.008820      0.011072
     -2.71857      5.21265     12.09978        -0.008283     -0.000117     -0.024377
     -2.73268      5.23214     19.01085         0.018644     -0.006251      0.004442
      3.15981      4.97047      1.72695         0.030285     -0.008130     -0.028836
      3.15394      4.96538      8.64850        -0.002991      0.005696      0.013629
      3.15502      4.95540     15.54396         0.026194     -0.000711     -0.006663
      1.62246      3.31701      5.19046        -0.016511     -0.004151      0.007300
      1.62367      3.30706     12.08617         0.010593     -0.009077     -0.017337
      1.61744      3.30199     19.00759        -0.020849      0.003033      0.030771
      0.02891      0.01001      3.96193        -0.003624      0.002885      0.017747
     -4.76677      8.26731     13.44601        -0.003653      0.002555     -0.010439
      9.13633     -0.05567     20.01378        -0.028072      0.021317      0.032230
      0.41547      0.05549      0.72010         0.026154     -0.021525     -0.027600
      9.54441      0.00518      7.28845         0.003571     -0.002609      0.010180
     -4.80379      8.26240     16.77284         0.003695     -0.002815     -0.021262
 -----------------------------------------------------------------------------------
    total drift:                                0.001775      0.001001     -0.000423


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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -934.61668833 eV

  energy  without entropy=     -934.61668833  energy(sigma->0) =     -934.61668833
 
 d Force = 0.8034901E-03[ 0.729E-03, 0.878E-03]  d Energy = 0.8137465E-03-0.103E-04
 d Force = 0.8694065E-01[ 0.867E-01, 0.872E-01]  d Ewald  = 0.8694282E-01-0.218E-05


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


    POTLOK:  cpu time    0.04: real time    0.04


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


 stress matrix after NEB project (eV)
    -46.69046      0.53286      1.17155
      0.53286    -43.86601     -0.06542
      1.17155     -0.06542    -45.70040
  FORCES: max atom, RMS     0.049264    0.022872
  FORCE total and by dimension    0.262779    0.045888
  Stress total and by dimension   78.715140   46.690456
 Conjugate gradient step on ions:
 trial-energy change:   -0.000814  1 .order   -0.000803   -0.000878   -0.000729
  (g-gl).g = 0.184E-02      g.g   = 0.163E-02  gl.gl    = 0.145E-02
 g(Force)  = 0.163E-02   g(Stress)= 0.000E+00 ortho     =-0.251E-05
 gamma     =   1.26826
 trial     =   0.54084
 opt step  =   1.69366  (harmonic =   3.18232) maximal distance =0.00537850
 next E    =  -934.617564   (d E  =  -0.00169)


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


    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   :      61317.94 KBytes
  max/ min on nodes  :       5745.50       4784.35

    ORTHCH:  cpu time    0.24: real time    0.25
     LOOP+:  cpu time   12.35: real time   12.42


----------------------------------------- Iteration   39(   1)  ---------------------------------------


    POTLOK:  cpu time    0.03: real time    0.03
    SETDIJ:  cpu time    0.01: real time    0.01
     EDDAV:  cpu time    1.74: real time    1.74
       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    1.82: real time    1.83

 eigenvalue-minimisations  :  4176
 total energy-change (2. order) : 0.2973339E-02  (-0.1875540E+00)
 number of electron     863.9999969 magnetization 
 augmentation part      122.8604906 magnetization 

 Broyden mixing:
  rms(total) = 0.27182E-01    rms(broyden)= 0.27018E-01
  rms(prec ) = 0.27789E-01
  weight for this iteration     100.00

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      3158.96111844
  Ewald energy   TEWEN  =    -49541.18062174
  -Hartree energ DENC   =    -17290.70041561
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      3631.59833017
  PAW double counting   =    101757.51661208  -101753.76008340
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -8039.73493924
  atomic energy  EATOM  =     67142.68628395
  ---------------------------------------------------
  free energy    TOTEN  =      -934.61371536 eV

  energy without entropy =     -934.61371536  energy(sigma->0) =     -934.61371536


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




----------------------------------------- Iteration   39(   2)  ---------------------------------------


    POTLOK:  cpu time    0.03: real time    0.03
    SETDIJ:  cpu time    0.01: real time    0.01
    EDDIAG:  cpu time    0.34: real time    0.34
  RMM-DIIS:  cpu time    0.73: real time    0.73
    ORTHCH:  cpu time    0.12: real time    0.12
       DOS:  cpu time    0.00: real time    0.00
    CHARGE:  cpu time    0.04: real time    0.04
    MIXING:  cpu time    0.00: real time    0.00
    --------------------------------------------
      LOOP:  cpu time    1.27: real time    1.28

 eigenvalue-minimisations  :  4176
 total energy-change (2. order) :-0.4607321E-02  (-0.5261416E-02)
 number of electron     863.9999969 magnetization 
 augmentation part      122.8605479 magnetization 

 Broyden mixing:
  rms(total) = 0.11884E-01    rms(broyden)= 0.11843E-01
  rms(prec ) = 0.12419E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.9542
  0.9542

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      3158.96111844
  Ewald energy   TEWEN  =    -49541.18062174
  -Hartree energ DENC   =    -17290.70268666
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      3631.59940542
  PAW double counting   =    101759.25468785  -101755.50060047
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -8039.73590946
  atomic energy  EATOM  =     67142.68628395
  ---------------------------------------------------
  free energy    TOTEN  =      -934.61832268 eV

  energy without entropy =     -934.61832268  energy(sigma->0) =     -934.61832268


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




----------------------------------------- Iteration   39(   3)  ---------------------------------------


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

 eigenvalue-minimisations  :  5223
 total energy-change (2. order) : 0.3239087E-03  (-0.1689343E-03)
 number of electron     863.9999969 magnetization 
 augmentation part      122.8604833 magnetization 

 Broyden mixing:
  rms(total) = 0.76099E-02    rms(broyden)= 0.76043E-02
  rms(prec ) = 0.79951E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.6630
  1.0543  2.2717

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      3158.96111844
  Ewald energy   TEWEN  =    -49541.18062174
  -Hartree energ DENC   =    -17290.71415032
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      3631.60072807
  PAW double counting   =    101759.21870080  -101755.46562177
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -8039.72443620
  atomic energy  EATOM  =     67142.68628395
  ---------------------------------------------------
  free energy    TOTEN  =      -934.61799877 eV

  energy without entropy =     -934.61799877  energy(sigma->0) =     -934.61799877


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




----------------------------------------- Iteration   39(   4)  ---------------------------------------


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

 eigenvalue-minimisations  :  4496
 total energy-change (2. order) : 0.6672181E-04  (-0.9779552E-04)
 number of electron     863.9999969 magnetization 
 augmentation part      122.8603583 magnetization 

 Broyden mixing:
  rms(total) = 0.29004E-02    rms(broyden)= 0.28976E-02
  rms(prec ) = 0.30738E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.3030
  2.2514  0.9675  0.6901

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      3158.96111844
  Ewald energy   TEWEN  =    -49541.18062174
  -Hartree energ DENC   =    -17290.72842438
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      3631.60241310
  PAW double counting   =    101759.01198794  -101755.25954374
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -8039.71114561
  atomic energy  EATOM  =     67142.68628395
  ---------------------------------------------------
  free energy    TOTEN  =      -934.61793205 eV

  energy without entropy =     -934.61793205  energy(sigma->0) =     -934.61793205


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




----------------------------------------- Iteration   39(   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    1.20: real time    1.20
    ORTHCH:  cpu time    0.12: real time    0.12
       DOS:  cpu time    0.00: real time    0.00
    CHARGE:  cpu time    0.04: real time    0.04
    MIXING:  cpu time    0.00: real time    0.00
    --------------------------------------------
      LOOP:  cpu time    1.74: real time    1.74

 eigenvalue-minimisations  :  6759
 total energy-change (2. order) : 0.2215921E-04  (-0.7278457E-05)
 number of electron     863.9999969 magnetization 
 augmentation part      122.8603101 magnetization 

 Broyden mixing:
  rms(total) = 0.17746E-02    rms(broyden)= 0.17744E-02
  rms(prec ) = 0.18755E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.4259
  2.2905  0.9023  1.2553  1.2553

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      3158.96111844
  Ewald energy   TEWEN  =    -49541.18062174
  -Hartree energ DENC   =    -17290.72636157
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      3631.60222211
  PAW double counting   =    101758.99318641  -101755.24052588
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -8039.71321160
  atomic energy  EATOM  =     67142.68628395
  ---------------------------------------------------
  free energy    TOTEN  =      -934.61790989 eV

  energy without entropy =     -934.61790989  energy(sigma->0) =     -934.61790989


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




----------------------------------------- Iteration   39(   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    0.99: real time    1.00
    ORTHCH:  cpu time    0.12: real time    0.12
       DOS:  cpu time    0.00: real time    0.00
    CHARGE:  cpu time    0.04: real time    0.04
    MIXING:  cpu time    0.00: real time    0.00
    --------------------------------------------
      LOOP:  cpu time    1.54: real time    1.55

 eigenvalue-minimisations  :  5548
 total energy-change (2. order) :-0.3469613E-06  (-0.1037860E-04)
 number of electron     863.9999969 magnetization 
 augmentation part      122.8602949 magnetization 

 Broyden mixing:
  rms(total) = 0.86968E-03    rms(broyden)= 0.86815E-03
  rms(prec ) = 0.92949E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.3521
  2.4342  1.0502  1.0502  1.1131  1.1131

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      3158.96111844
  Ewald energy   TEWEN  =    -49541.18062174
  -Hartree energ DENC   =    -17290.72491499
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      3631.60200093
  PAW double counting   =    101758.89448037  -101755.14081475
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -8039.71544244
  atomic energy  EATOM  =     67142.68628395
  ---------------------------------------------------
  free energy    TOTEN  =      -934.61791023 eV

  energy without entropy =     -934.61791023  energy(sigma->0) =     -934.61791023


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




----------------------------------------- Iteration   39(   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    1.01: real time    1.01
    ORTHCH:  cpu time    0.12: real time    0.12
       DOS:  cpu time    0.00: real time    0.00
    CHARGE:  cpu time    0.05: real time    0.04
    MIXING:  cpu time    0.00: real time    0.00
    --------------------------------------------
      LOOP:  cpu time    1.55: real time    1.56

 eigenvalue-minimisations  :  5407
 total energy-change (2. order) : 0.1536799E-05  (-0.2034539E-05)
 number of electron     863.9999969 magnetization 
 augmentation part      122.8602743 magnetization 

 Broyden mixing:
  rms(total) = 0.34616E-03    rms(broyden)= 0.34595E-03
  rms(prec ) = 0.36087E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.4795
  2.7232  2.1146  1.0611  0.9343  1.0220  1.0220

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      3158.96111844
  Ewald energy   TEWEN  =    -49541.18062174
  -Hartree energ DENC   =    -17290.72576886
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      3631.60208757
  PAW double counting   =    101758.90806959  -101755.15435437
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -8039.71472327
  atomic energy  EATOM  =     67142.68628395
  ---------------------------------------------------
  free energy    TOTEN  =      -934.61790870 eV

  energy without entropy =     -934.61790870  energy(sigma->0) =     -934.61790870


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




----------------------------------------- Iteration   39(   8)  ---------------------------------------


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

 eigenvalue-minimisations  :  3043
 total energy-change (2. order) :-0.6522168E-07  (-0.2854895E-06)
 number of electron     863.9999969 magnetization 
 augmentation part      122.8602743 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      3158.96111844
  Ewald energy   TEWEN  =    -49541.18062174
  -Hartree energ DENC   =    -17290.72668823
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      3631.60210519
  PAW double counting   =    101758.89259572  -101755.13813727
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -8039.71456481
  atomic energy  EATOM  =     67142.68628395
  ---------------------------------------------------
  free energy    TOTEN  =      -934.61790876 eV

  energy without entropy =     -934.61790876  energy(sigma->0) =     -934.61790876


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




 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 -71.5152       2 -71.4755       3 -71.5024       4 -71.5020       5 -71.4752
       6 -71.5152       7 -71.4984       8 -71.4724       9 -71.4704      10 -71.4702
      11 -71.4722      12 -71.4981      13 -71.4829      14 -71.4511      15 -71.5010
      16 -71.5003      17 -71.4509      18 -71.4829      19 -71.4678      20 -71.4896
      21 -71.5005      22 -71.5007      23 -71.4895      24 -71.4685      25 -71.4864
      26 -71.4902      27 -71.5238      28 -71.5239      29 -71.4902      30 -71.4867
      31 -71.5127      32 -71.4901      33 -71.5124      34 -71.5125      35 -71.4903
      36 -71.5131      37 -71.7456      38 -71.7352      39 -71.6852      40 -71.6863
      41 -71.7361      42 -71.7463      43 -71.7374      44 -71.7307      45 -71.7135
      46 -71.7144      47 -71.7316      48 -71.7383      49 -71.7121      50 -71.7324
      51 -71.7109      52 -71.7122      53 -71.7332      54 -71.7127      55 -71.7011
      56 -71.6996      57 -71.7019      58 -71.7012      59 -71.6992      60 -71.7008
      61 -71.7343      62 -71.6974      63 -71.6808      64 -71.6803      65 -71.6971
      66 -71.7341      67 -71.7310      68 -71.6900      69 -71.7033      70 -71.7025
      71 -71.6898      72 -71.7310      73 -71.3362      74 -71.0898      75 -71.1492
      76 -71.1493      77 -71.0899      78 -71.3366      79 -44.6603      80 -44.5867
      81 -44.6235      82 -44.6235      83 -44.5868      84 -44.6605      85 -44.7170
      86 -44.6026      87 -44.6149      88 -44.6152      89 -44.6028      90 -44.7172
      91 -44.5974      92 -44.5915      93 -44.6219      94 -44.6218      95 -44.5915
      96 -44.5976      97 -44.7895      98 -44.9510      99 -44.8763     100 -44.9517
     101 -44.7905     102 -44.8771     103 -44.8355     104 -44.8660     105 -44.9006
     106 -44.8995     107 -44.8656     108 -44.8349     109 -86.5540     110 -86.5460
     111 -86.5402     112 -86.5402     113 -86.5461     114 -86.5539     115 -86.5732
     116 -86.5445     117 -86.5278     118 -86.5280     119 -86.5447     120 -86.5732
     121 -86.5624     122 -86.5386     123 -86.5508     124 -86.5505     125 -86.5388
     126 -86.5626     127 -35.7985     128 -35.7675     129 -36.2560     130 -36.2544
     131 -35.7670     132 -35.7976
 
 
 
 E-fermi :   2.0562     XC(G=0): -10.0061     alpha+bet :-11.5698


 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -36.0585      2.00000
      2     -36.0578      2.00000
      3     -36.0156      2.00000
      4     -36.0146      2.00000
      5     -35.9918      2.00000
      6     -35.9911      2.00000
      7     -35.9874      2.00000
      8     -35.9869      2.00000
      9     -35.9531      2.00000
     10     -35.9525      2.00000
     11     -35.9131      2.00000
     12     -35.9121      2.00000
     13     -35.8357      2.00000
     14     -35.8355      2.00000
     15     -35.7888      2.00000
     16     -35.7886      2.00000
     17     -35.7471      2.00000
     18     -35.7471      2.00000
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    235      -2.8518      2.00000
    236      -2.8483      2.00000
    237      -2.8449      2.00000
    238      -2.8262      2.00000
    239      -2.8182      2.00000
    240      -2.8043      2.00000
    241      -2.7895      2.00000
    242      -2.7893      2.00000
    243      -2.7541      2.00000
    244      -2.6724      2.00000
    245      -2.6597      2.00000
    246      -2.6465      2.00000
    247      -2.6330      2.00000
    248      -2.6183      2.00000
    249      -2.6139      2.00000
    250      -2.6101      2.00000
    251      -2.5832      2.00000
    252      -2.5750      2.00000
    253      -2.5593      2.00000
    254      -2.5411      2.00000
    255      -2.4888      2.00000
    256      -2.4695      2.00000
    257      -2.4619      2.00000
    258      -2.4489      2.00000
    259      -2.4487      2.00000
    260      -2.4346      2.00000
    261      -2.4225      2.00000
    262      -2.4205      2.00000
    263      -2.4173      2.00000
    264      -2.3718      2.00000
    265      -2.3708      2.00000
    266      -2.3454      2.00000
    267      -2.3436      2.00000
    268      -2.3362      2.00000
    269      -2.3332      2.00000
    270      -2.3207      2.00000
    271      -2.2848      2.00000
    272      -2.2790      2.00000
    273      -2.2091      2.00000
    274      -2.1541      2.00000
    275      -1.8705      2.00000
    276      -1.7275      2.00000
    277      -1.0597      2.00000
    278      -0.9958      2.00000
    279      -0.9934      2.00000
    280      -0.9827      2.00000
    281      -0.9822      2.00000
    282      -0.9683      2.00000
    283      -0.9540      2.00000
    284      -0.8415      2.00000
    285      -0.8339      2.00000
    286      -0.8160      2.00000
    287      -0.7997      2.00000
    288      -0.7966      2.00000
    289      -0.7789      2.00000
    290      -0.7769      2.00000
    291      -0.7537      2.00000
    292      -0.6836      2.00000
    293      -0.6769      2.00000
    294      -0.6174      2.00000
    295      -0.6146      2.00000
    296      -0.5956      2.00000
    297      -0.5783      2.00000
    298      -0.5744      2.00000
    299      -0.5614      2.00000
    300      -0.5504      2.00000
    301      -0.5497      2.00000
    302      -0.5394      2.00000
    303      -0.5284      2.00000
    304      -0.4870      2.00000
    305      -0.4831      2.00000
    306      -0.4816      2.00000
    307      -0.4735      2.00000
    308      -0.4689      2.00000
    309      -0.4557      2.00000
    310      -0.4554      2.00000
    311      -0.4322      2.00000
    312      -0.4216      2.00000
    313      -0.4177      2.00000
    314      -0.3981      2.00000
    315      -0.3952      2.00000
    316      -0.3479      2.00000
    317      -0.3444      2.00000
    318      -0.3379      2.00000
    319      -0.3183      2.00000
    320      -0.3146      2.00000
    321      -0.3095      2.00000
    322      -0.2910      2.00000
    323      -0.2787      2.00000
    324      -0.2527      2.00000
    325      -0.2494      2.00000
    326      -0.2443      2.00000
    327      -0.2072      2.00000
    328      -0.1988      2.00000
    329      -0.1928      2.00000
    330      -0.1526      2.00000
    331      -0.1047      2.00000
    332      -0.0917      2.00000
    333      -0.0502      2.00000
    334      -0.0454      2.00000
    335      -0.0397      2.00000
    336      -0.0331      2.00000
    337       0.0249      2.00000
    338       0.0466      2.00000
    339       0.0609      2.00000
    340       0.0952      2.00000
    341       0.1127      2.00000
    342       0.1157      2.00000
    343       0.1516      2.00000
    344       0.1528      2.00000
    345       0.1659      2.00000
    346       0.1699      2.00000
    347       0.1724      2.00000
    348       0.1861      2.00000
    349       0.2075      2.00000
    350       0.2191      2.00000
    351       0.2257      2.00000
    352       0.2313      2.00000
    353       0.2756      2.00000
    354       0.3078      2.00000
    355       0.3157      2.00000
    356       0.3387      2.00000
    357       0.3403      2.00000
    358       0.4181      2.00000
    359       0.4357      2.00000
    360       0.4563      2.00000
    361       0.4755      2.00000
    362       0.5022      2.00000
    363       0.5041      2.00000
    364       0.5068      2.00000
    365       0.5183      2.00000
    366       0.5614      2.00000
    367       0.8297      2.00000
    368       0.8645      2.00000
    369       0.9163      2.00000
    370       0.9247      2.00000
    371       0.9357      2.00000
    372       0.9564      2.00000
    373       0.9896      2.00000
    374       1.0246      2.00000
    375       1.0646      2.00000
    376       1.0672      2.00000
    377       1.0925      2.00000
    378       1.1002      2.00000
    379       1.1360      2.00000
    380       1.1429      2.00000
    381       1.1504      2.00000
    382       1.1609      2.00000
    383       1.1748      2.00000
    384       1.1911      2.00000
    385       1.1985      2.00000
    386       1.2172      2.00000
    387       1.2312      2.00000
    388       1.2317      2.00000
    389       1.2370      2.00000
    390       1.2438      2.00000
    391       1.2611      2.00000
    392       1.2670      2.00000
    393       1.2911      2.00000
    394       1.3007      2.00000
    395       1.3170      2.00000
    396       1.3174      2.00000
    397       1.3335      2.00000
    398       1.3421      2.00000
    399       1.3449      2.00000
    400       1.3635      2.00000
    401       1.3718      2.00000
    402       1.3890      2.00000
    403       1.4027      2.00000
    404       1.4163      2.00000
    405       1.4363      2.00000
    406       1.4443      2.00000
    407       1.4703      2.00000
    408       1.4715      2.00000
    409       1.4825      2.00000
    410       1.4831      2.00000
    411       1.5069      2.00000
    412       1.5220      2.00000
    413       1.5475      2.00000
    414       1.5510      2.00000
    415       1.5541      2.00000
    416       1.5678      2.00000
    417       1.5700      2.00000
    418       1.5882      2.00000
    419       1.5953      2.00000
    420       1.6042      2.00000
    421       1.6090      2.00000
    422       1.6323      2.00000
    423       1.6342      2.00000
    424       1.6681      2.00000
    425       1.6686      2.00000
    426       1.7425      2.00000
    427       1.7724      2.00000
    428       1.7813      2.00000
    429       1.7961      2.00000
    430       1.8016      2.00000
    431       1.8027      2.00000
    432       1.8185      2.00000
    433       7.6147      0.00000
    434       8.1109      0.00000
    435       8.1294      0.00000
    436       8.1740      0.00000
    437       8.1945      0.00000
    438       8.4142      0.00000
    439       8.4448      0.00000
    440       8.4540      0.00000
    441       8.4725      0.00000
    442       8.4800      0.00000
    443       8.5235      0.00000
    444       8.5514      0.00000
    445       8.5567      0.00000
    446       8.6043      0.00000
    447       8.6319      0.00000
    448       8.6532      0.00000
    449       8.6692      0.00000
    450       8.7570      0.00000
    451       8.7699      0.00000
    452       8.7909      0.00000
    453       8.8282      0.00000
    454       8.8430      0.00000
    455       8.8765      0.00000
    456       8.8779      0.00000
    457       8.8969      0.00000
    458       8.9011      0.00000
    459       8.9165      0.00000
    460       8.9230      0.00000
    461       8.9351      0.00000
    462       8.9757      0.00000
    463       8.9779      0.00000
    464       8.9889      0.00000
    465       9.0242      0.00000
    466       9.0788      0.00000
    467       9.0803      0.00000
    468       9.0921      0.00000
    469       9.1274      0.00000
    470       9.1440      0.00000
    471       9.1446      0.00000
    472       9.1635      0.00000
    473       9.1665      0.00000
    474       9.1787      0.00000
    475       9.2151      0.00000
    476       9.2299      0.00000
    477       9.2365      0.00000
    478       9.2452      0.00000
    479       9.2573      0.00000
    480       9.2760      0.00000
    481       9.2977      0.00000
    482       9.3199      0.00000
    483       9.3207      0.00000
    484       9.3471      0.00000
    485       9.3605      0.00000
    486       9.3608      0.00000
    487       9.3639      0.00000
    488       9.3882      0.00000
    489       9.3919      0.00000
    490       9.3978      0.00000
    491       9.4051      0.00000
    492       9.4073      0.00000
    493       9.4311      0.00000
    494       9.4407      0.00000
    495       9.4480      0.00000
    496       9.4508      0.00000
    497       9.4599      0.00000
    498       9.4756      0.00000
    499       9.4807      0.00000
    500       9.4882      0.00000
    501       9.4932      0.00000
    502       9.5005      0.00000
    503       9.5166      0.00000
    504       9.5500      0.00000
    505       9.5638      0.00000
    506       9.5764      0.00000
    507       9.5894      0.00000
    508       9.6115      0.00000
    509       9.6412      0.00000
    510       9.6553      0.00000
    511       9.6733      0.00000
    512       9.6923      0.00000
    513       9.7031      0.00000
    514       9.7130      0.00000
    515       9.7471      0.00000
    516       9.7491      0.00000
    517       9.7585      0.00000
    518       9.7893      0.00000
    519       9.8118      0.00000
    520       9.8376      0.00000
    521       9.8388      0.00000
    522       9.8712      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
 12.378 -15.076   0.025  -0.065  -0.042  -0.032   0.082   0.053
-15.076  18.383  -0.032   0.083   0.054   0.040  -0.104  -0.068
  0.025  -0.032  -8.570   0.028   0.020  10.313  -0.037  -0.027
 -0.065   0.083   0.028  -8.645  -0.053  -0.037  10.413   0.070
 -0.042   0.054   0.020  -0.053  -8.599  -0.027   0.070  10.351
 -0.032   0.040  10.313  -0.037  -0.027 -12.261   0.050   0.037
  0.082  -0.104  -0.037  10.413   0.070   0.050 -12.395  -0.095
  0.053  -0.068  -0.027   0.070  10.351   0.037  -0.095 -12.313
 total augmentation occupancy for first ion, spin component:           1
  2.915   0.520  -0.093   0.247   0.164  -0.040   0.109   0.072
  0.520   0.137  -0.089   0.231   0.151  -0.022   0.060   0.039
 -0.093  -0.089   2.211  -0.041  -0.044   0.264  -0.039  -0.031
  0.247   0.231  -0.041   2.374   0.109  -0.039   0.376   0.079
  0.164   0.151  -0.044   0.109   2.258  -0.031   0.079   0.304
 -0.040  -0.022   0.264  -0.039  -0.031   0.036  -0.012  -0.009
  0.109   0.060  -0.039   0.376   0.079  -0.012   0.069   0.024
  0.072   0.039  -0.031   0.079   0.304  -0.009   0.024   0.048


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


    CHARGE:  cpu time    0.04: real time    0.04
    FORLOC:  cpu time    0.01: real time    0.01
    FORNL :  cpu time    0.44: real time    0.44
    STRESS:  cpu time    1.33: real time    1.33
    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  3158.96112  3158.96112  3158.96112
  Ewald  -16833.84351-16857.70171-15850.10418    21.23594     3.19870   -77.17401
  Hartree  5622.32442  5607.45951  6060.94300     9.95962     1.40466   -20.53914
  E(xc)   -4053.17063 -4053.29621 -4048.54066     0.06747    -0.02726    -0.28164
  Local   -2051.08499 -2016.68083 -3392.07694   -29.78620    -6.44493    80.52238
  n-local -2180.34280 -2180.88024 -2195.73477    -0.10013     0.36997    -0.19867
  augment  1164.01295  1164.34566  1164.07417    -0.02821     0.09679     1.08161
  Kinetic 15126.43607 15133.96599 15056.78381    -0.81515     1.29729    17.74043
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total     -46.70736   -43.82673   -45.69444     0.53334    -0.10478     1.15097
  in kB     -45.67387   -42.85697   -44.68336     0.52154    -0.10246     1.12550
  external pressure =      -44.40 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
 -----------------------------------------------------------------------------------------------
   0.869E+02 0.207E+00 0.102E+03   -.104E+03 0.101E+02 -.129E+03   0.173E+02 -.103E+02 0.265E+02   0.598E-03 -.190E-04 -.279E-03
   0.838E+02 -.187E+01 0.923E+02   -.990E+02 0.132E+02 -.120E+03   0.152E+02 -.113E+02 0.277E+02   0.945E-04 -.791E-04 -.165E-04
   0.931E+02 0.647E+01 0.112E+03   -.111E+03 0.287E+01 -.139E+03   0.174E+02 -.934E+01 0.271E+02   0.486E-03 0.830E-04 -.104E-03
   -.932E+02 -.646E+01 -.112E+03   0.111E+03 -.288E+01 0.139E+03   -.174E+02 0.936E+01 -.270E+02   -.489E-03 -.731E-04 0.785E-04
   -.838E+02 0.188E+01 -.922E+02   0.990E+02 -.132E+02 0.120E+03   -.152E+02 0.113E+02 -.277E+02   -.989E-04 0.986E-04 -.342E-04
   -.869E+02 -.207E+00 -.102E+03   0.104E+03 -.101E+02 0.129E+03   -.173E+02 0.103E+02 -.265E+02   -.596E-03 0.409E-04 0.335E-03
   -.444E+02 0.754E+02 0.990E+02   0.445E+02 -.949E+02 -.126E+03   -.692E-01 0.195E+02 0.275E+02   0.180E-03 -.318E-03 -.497E-06
   -.400E+02 0.749E+02 0.922E+02   0.384E+02 -.942E+02 -.120E+03   0.164E+01 0.193E+02 0.275E+02   -.487E-04 -.123E-03 0.121E-03
   -.513E+02 0.789E+02 0.110E+03   0.527E+02 -.990E+02 -.137E+03   -.135E+01 0.202E+02 0.267E+02   0.173E-03 -.335E-03 -.699E-04
   0.513E+02 -.789E+02 -.110E+03   -.527E+02 0.990E+02 0.137E+03   0.134E+01 -.202E+02 -.267E+02   -.182E-03 0.329E-03 0.451E-04
   0.401E+02 -.749E+02 -.921E+02   -.384E+02 0.942E+02 0.120E+03   -.164E+01 -.193E+02 -.275E+02   0.365E-04 0.110E-03 -.172E-03
   0.444E+02 -.753E+02 -.990E+02   -.445E+02 0.948E+02 0.126E+03   0.676E-01 -.195E+02 -.275E+02   -.203E-03 0.308E-03 0.512E-04
   -.422E+02 -.775E+02 0.999E+02   0.593E+02 0.868E+02 -.127E+03   -.171E+02 -.920E+01 0.276E+02   0.846E-04 -.181E-03 0.152E-03
   -.433E+02 -.719E+02 0.934E+02   0.605E+02 0.797E+02 -.121E+03   -.172E+02 -.784E+01 0.279E+02   -.159E-05 0.361E-04 0.195E-03
   -.414E+02 -.839E+02 0.112E+03   0.583E+02 0.943E+02 -.139E+03   -.169E+02 -.105E+02 0.270E+02   0.833E-05 0.258E-03 0.710E-04
   0.414E+02 0.839E+02 -.112E+03   -.583E+02 -.943E+02 0.139E+03   0.169E+02 0.105E+02 -.270E+02   0.747E-05 -.263E-03 -.102E-03
   0.433E+02 0.718E+02 -.933E+02   -.605E+02 -.797E+02 0.121E+03   0.172E+02 0.784E+01 -.279E+02   0.267E-04 -.379E-04 -.248E-03
   0.422E+02 0.775E+02 -.999E+02   -.593E+02 -.867E+02 0.127E+03   0.171E+02 0.920E+01 -.276E+02   -.712E-04 0.170E-03 -.103E-03
   -.867E+02 -.156E+01 0.986E+02   0.103E+03 -.878E+01 -.126E+03   -.164E+02 0.103E+02 0.274E+02   -.244E-03 0.417E-03 -.515E-04
   -.105E+03 -.741E+01 0.105E+03   0.123E+03 -.109E+01 -.132E+03   -.186E+02 0.849E+01 0.265E+02   0.644E-04 0.140E-03 -.251E-04
   -.888E+02 -.517E+01 0.106E+03   0.105E+03 -.506E+01 -.133E+03   -.163E+02 0.102E+02 0.273E+02   0.316E-03 0.479E-03 0.553E-03
   0.888E+02 0.517E+01 -.106E+03   -.105E+03 0.505E+01 0.133E+03   0.163E+02 -.102E+02 -.273E+02   -.325E-03 -.460E-03 -.495E-03
   0.105E+03 0.742E+01 -.105E+03   -.124E+03 0.107E+01 0.132E+03   0.187E+02 -.849E+01 -.265E+02   -.575E-04 -.125E-03 -.615E-04
   0.867E+02 0.156E+01 -.986E+02   -.103E+03 0.878E+01 0.126E+03   0.164E+02 -.103E+02 -.274E+02   0.237E-03 -.403E-03 0.105E-03
   0.448E+02 -.756E+02 0.916E+02   -.433E+02 0.948E+02 -.119E+03   -.150E+01 -.193E+02 0.271E+02   0.207E-03 0.296E-04 -.131E-03
   0.591E+02 -.851E+02 0.106E+03   -.600E+02 0.105E+03 -.133E+03   0.947E+00 -.200E+02 0.268E+02   0.651E-04 -.272E-05 -.132E-03
   0.463E+02 -.783E+02 0.107E+03   -.469E+02 0.980E+02 -.134E+03   0.569E+00 -.197E+02 0.271E+02   0.182E-03 -.181E-03 0.497E-04
   -.463E+02 0.783E+02 -.107E+03   0.469E+02 -.980E+02 0.134E+03   -.570E+00 0.197E+02 -.271E+02   -.197E-03 0.170E-03 0.549E-05
   -.591E+02 0.851E+02 -.106E+03   0.600E+02 -.105E+03 0.133E+03   -.955E+00 0.200E+02 -.268E+02   -.853E-04 -.111E-05 0.450E-04
   -.448E+02 0.755E+02 -.916E+02   0.433E+02 -.948E+02 0.119E+03   0.149E+01 0.193E+02 -.271E+02   -.218E-03 -.446E-04 0.185E-03
   0.450E+02 0.759E+02 0.897E+02   -.627E+02 -.848E+02 -.116E+03   0.177E+02 0.888E+01 0.267E+02   -.401E-03 -.225E-03 -.763E-04
   0.460E+02 0.952E+02 0.105E+03   -.630E+02 -.107E+03 -.131E+03   0.170E+02 0.114E+02 0.264E+02   -.126E-03 -.378E-04 -.119E-03
   0.415E+02 0.814E+02 0.108E+03   -.583E+02 -.921E+02 -.135E+03   0.168E+02 0.107E+02 0.269E+02   -.355E-03 0.155E-03 0.300E-04
   -.415E+02 -.814E+02 -.108E+03   0.583E+02 0.921E+02 0.135E+03   -.168E+02 -.107E+02 -.269E+02   0.375E-03 -.158E-03 0.287E-04
   -.460E+02 -.952E+02 -.105E+03   0.630E+02 0.107E+03 0.131E+03   -.170E+02 -.114E+02 -.264E+02   0.142E-03 0.231E-04 0.353E-04
   -.450E+02 -.759E+02 -.896E+02   0.627E+02 0.848E+02 0.116E+03   -.177E+02 -.888E+01 -.267E+02   0.406E-03 0.219E-03 0.119E-03
   -.595E+02 -.286E+02 -.257E+01   0.846E+02 0.487E+02 0.266E+01   -.251E+02 -.201E+02 -.764E-01   -.157E-03 0.213E-04 -.773E-04
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 -----------------------------------------------------------------------------------------------
   0.551E-01 -.313E-02 -.682E-03   -.292E-12 0.219E-12 0.128E-12   -.539E-01 0.426E-02 0.681E-03   0.291E-04 0.379E-04 0.169E-04
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      2.83550      0.71191      0.49185        -0.021031     -0.016999     -0.027083
      2.95701      0.75102      7.35336        -0.013699      0.000447     -0.011791
      2.84185      0.68618     14.30843        -0.015558     -0.008613      0.013763
      1.93551      7.58608      6.42621         0.014643      0.010395     -0.013742
      1.82084      7.52158     13.38119         0.012903      0.000221      0.009617
      1.94218      7.56063     20.24254         0.021028      0.017132      0.027529
      7.52797      2.13433      0.46395        -0.015673      0.008910      0.040010
      7.44395      2.16523      7.36774        -0.005001      0.007776     -0.005052
      7.57635      2.11314     14.31994        -0.004075      0.008396      0.001357
     -2.79871      6.15937      6.41467         0.003087     -0.010034     -0.002501
     -2.66632      6.10719     13.36686         0.004197     -0.008758      0.003369
     -2.75067      6.13816     20.27064         0.015427     -0.010015     -0.041710
      3.94122      5.40192      0.45445        -0.010518      0.014800     -0.006196
      3.93666      5.34444      7.36243         0.006105      0.002027     -0.011722
      3.94011      5.45639     14.30075        -0.010613     -0.000374     -0.017497
      0.83752      2.81593      6.43372         0.012002      0.000309      0.016617
      0.84096      2.92793     13.37218        -0.004299     -0.001699      0.009139
      0.83608      2.87050     20.28010         0.011548     -0.014817      0.005307
      1.87866      7.55553      3.91911        -0.000124     -0.009087     -0.010230
      1.99666      7.63134     10.88826        -0.009776     -0.002288      0.009385
      1.87212      7.54910     17.73986        -0.009878     -0.009457     -0.026664
      2.90498      0.72311      2.99454         0.009483      0.009992      0.027518
      2.78097      0.64105      9.84620         0.009361      0.002816     -0.008160
      2.89895      0.71692     16.81559        -0.000540      0.011087      0.010765
     -2.67620      6.10125      3.91854        -0.011644      0.001887     -0.001753
     -2.77403      6.16008     10.86909        -0.009049      0.003924     -0.012201
     -2.76979      6.16076     17.76454         0.002134      0.009741      0.030320
      7.54704      2.11185      2.97005        -0.002450     -0.010332     -0.029687
      7.55192      2.11234      9.86543         0.008528     -0.004811      0.013589
      7.45369      2.17118     16.81607         0.010550     -0.002601      0.001877
      0.81713      2.88672      3.93581         0.007267     -0.004405     -0.003947
      0.82068      2.75521     10.87582        -0.000897     -0.003432     -0.002153
      0.82488      2.78522     17.77723         0.024693     -0.020424     -0.019891
      3.95252      5.48708      2.95733        -0.023896      0.020795      0.020713
      3.95701      5.51733      9.85871         0.001377      0.003374      0.002908
      3.96034      5.38561     16.79870        -0.006457      0.003955      0.003425
     -0.85865      4.04167      1.72881         0.005251     -0.022126      0.014087
     -0.83814      4.02023      8.62198        -0.013724     -0.006256     -0.001145
     -0.85123      4.04796     15.56909        -0.015987     -0.029855      0.017831
      5.62875      4.22449      5.16557         0.014971      0.028452     -0.017675
      5.61589      4.25218     12.11247         0.011345      0.004851      0.001467
      5.63603      4.23083     19.00569        -0.007855      0.019831     -0.014211
      1.70455      5.50685      1.72511         0.015721      0.002140     -0.005735
      1.71136      5.53651      8.63973         0.009863     -0.006647     -0.001717
      1.70983      5.51047     15.56057         0.013913     -0.010567     -0.007755
      3.06773      2.76196      5.17386        -0.010179      0.009127      0.007518
      3.06625      2.73582     12.09487        -0.006591      0.005296      0.001991
      3.07280      2.76568     19.00947        -0.012106     -0.003216      0.005723
     -0.88824      6.99061      1.72413         0.009341     -0.028819      0.008779
     -0.87158      6.98403      8.60834        -0.004928      0.007395      0.008639
     -0.85912      6.99744     15.55677         0.010270     -0.013378     -0.022014
      5.63667      1.27504      5.17786        -0.011005      0.016414      0.022227
      5.64923      1.28835     12.12614         0.004343     -0.003589     -0.008576
      5.66580      1.28176     19.01037        -0.010661      0.033281     -0.009015
      5.03038      1.01057      1.68854         0.042363      0.023160      0.006200
      5.02467      1.01735      8.73375         0.010811     -0.001107     -0.001886
      5.02200      1.03801     15.52052         0.011820      0.011266     -0.001986
     -0.24450      7.23435      5.21392        -0.010885     -0.007892      0.001988
     -0.24699      7.25505     12.00093        -0.008389      0.002358      0.001850
     -0.25302      7.26194     19.04628        -0.042197     -0.022816     -0.006103
      6.14341      3.80072      1.73993         0.008255     -0.005970      0.001425
      6.15178      3.85312      8.69241         0.003954     -0.000520      0.004077
      6.14563      3.83677     15.48971        -0.002262      0.009062      0.008106
     -1.36800      4.43573      5.24484        -0.001287     -0.008891     -0.007713
     -1.37402      4.41930     12.04225        -0.005892      0.001137     -0.003920
     -1.36608      4.47185     18.99458        -0.008995      0.006059     -0.001593
      3.17600      3.40833      1.76540        -0.011169      0.006661     -0.000791
      3.14357      3.40541      8.73234         0.001563      0.001139     -0.002683
      3.15669      3.39278     15.52301        -0.015993     -0.003523     -0.007495
      1.62083      4.87961      5.21142         0.016874      0.000977      0.007299
      1.63417      4.86702     12.00235        -0.001404     -0.002788      0.002783
      1.60131      4.86412     18.96914         0.011308     -0.009065      0.000842
      0.05588      0.00016      1.62586        -0.017638      0.013647     -0.008629
      9.54817      0.00310      8.26658        -0.001039      0.000752      0.002933
     -4.78321      8.26946     15.79301        -0.006804     -0.004512     -0.005388
      0.00844      0.00299      4.94169         0.007296      0.004384      0.007673
     -4.77052      8.26938     12.46790         0.001060     -0.001059     -0.003885
     -0.05482     -0.00021     19.10869         0.018796     -0.013216      0.005912
      1.20708      2.14023      1.77850        -0.000903     -0.000330     -0.014692
      1.18498      2.04305      8.64763        -0.005916      0.004703      0.000268
      1.19088      2.07144     15.54325        -0.016674      0.009342      0.003863
      3.58664      6.20092      5.19130         0.015659     -0.008880     -0.003615
      3.59264      6.22937     12.08694         0.005660     -0.004228     -0.000635
      3.57028      6.13189     18.95593         0.000804      0.000772      0.014906
      7.18836     -0.00904      1.72826        -0.005394      0.009006      0.014905
      7.18719      0.00510      8.65031         0.008858      0.004851      0.002878
      7.14988     -0.00065     15.54537         0.009047      0.019479     -0.020292
      2.40366      0.00072      5.18919        -0.009049     -0.020260      0.020472
     -2.40951      8.26731     12.08425        -0.008696     -0.005352     -0.003166
      2.36494      0.00904     19.00642         0.005149     -0.009389     -0.014668
     -3.56276      6.15066      1.76050         0.011275     -0.018927     -0.003130
      5.95258      6.23205      8.64521         0.003596     -0.006912     -0.009953
     -3.57763      6.20172     15.53335         0.000419     -0.016683      0.019284
      8.35508      2.07079      5.20119         0.000493      0.016863     -0.019350
     -1.17489      2.04041     12.08938        -0.003324      0.007116      0.009934
     -1.21209      2.12191     18.97406        -0.010784      0.019383      0.003055
      0.02279      5.51601      6.92857        -0.025044     -0.016757     -0.006038
      0.01331      5.51575     13.81203        -0.006657     -0.005445     -0.001836
      0.00178      5.51451      0.01301        -0.003877     -0.010229     -0.016887
      4.76429      2.75662      6.92256         0.006422      0.005588      0.002464
      4.75491      2.75648     13.80596         0.025225      0.016549      0.005930
      4.77556      2.75788     20.72157         0.003732      0.010053      0.016984
      4.77335      2.71364      3.47298         0.009771      0.015233     -0.018926
      4.79878      2.76360     10.40391        -0.003748      0.003341     -0.002020
      4.79657      2.75103     17.27204        -0.012954     -0.003559      0.007964
     -0.01915      5.52134      3.46249         0.013152      0.003586     -0.007716
     -0.02109      5.50882     10.33066         0.003685     -0.003420      0.001815
      0.00423      5.55900     17.26161        -0.010037     -0.015302      0.018223
      3.66556      0.25106      1.72383        -0.015403     -0.006732     -0.013728
      3.67044      0.24489      8.63664         0.010934     -0.012642      0.001081
      3.67036      0.25439     15.55049        -0.003648     -0.009653      0.007296
      1.10709      8.01819      5.18414         0.005451     -0.000039     -0.008317
      1.10729      8.02760     12.09788        -0.011452      0.007039     -0.000137
      1.11183      8.02139     19.01070         0.016311      0.002549      0.013194
      7.50966      3.04074      1.72461        -0.019290     -0.003261     -0.003331
      7.49644      3.05984      8.63501         0.002405     -0.000545      0.018437
      7.50308      3.06481     15.54518         0.001596     -0.006284     -0.025146
     -2.72560      5.20760      5.18944         0.004750      0.009638      0.025533
     -2.71877      5.21256     12.09955         0.002855      0.003235     -0.018166
     -2.73239      5.23176     19.00992         0.022721      0.006531      0.004666
      3.15975      4.97136      1.72533         0.017657     -0.014274     -0.023818
      3.15429      4.96547      8.64826        -0.008231      0.009979      0.002376
      3.15482      4.95430     15.54285         0.008938      0.012229      0.000343
      1.62282      3.31802      5.19157        -0.015879     -0.008481      0.001074
      1.62345      3.30691     12.08633         0.002722     -0.007639     -0.000995
      1.61765      3.30102     19.00923        -0.022580      0.016969      0.023905
      0.02992      0.01038      3.96212        -0.002380      0.002537     -0.010113
     -4.76719      8.26749     13.44593        -0.003356      0.002866      0.003891
      9.13265     -0.05332     20.01392        -0.020570      0.017703      0.015056
      0.41913      0.05317      0.71998         0.019507     -0.017925     -0.012498
      9.54481      0.00500      7.28852         0.003317     -0.002924     -0.003003
     -4.80480      8.26203     16.77263         0.002454     -0.002485      0.007713
 -----------------------------------------------------------------------------------
    total drift:                                0.001252      0.001173      0.000016


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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -934.61790876 eV

  energy  without entropy=     -934.61790876  energy(sigma->0) =     -934.61790876
 
 d Force = 0.1177189E-02[ 0.801E-03, 0.155E-02]  d Energy = 0.1220431E-02-0.432E-04
 d Force = 0.1834124E+00[ 0.182E+00, 0.185E+00]  d Ewald  = 0.1834265E+00-0.142E-04


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


    POTLOK:  cpu time    0.04: real time    0.04


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


 stress matrix after NEB project (eV)
    -46.70736      0.53334      1.15097
      0.53334    -43.82673     -0.10478
      1.15097     -0.10478    -45.69444
  FORCES: max atom, RMS     0.048677    0.021182
  FORCE total and by dimension    0.243363    0.042363
  Stress total and by dimension   78.699314   46.707363


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


    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   :      61321.00 KBytes
  max/ min on nodes  :       5745.37       4784.64

    ORTHCH:  cpu time    0.25: real time    0.25
     LOOP+:  cpu time   14.12: real time   14.19


----------------------------------------- Iteration   40(   1)  ---------------------------------------


    POTLOK:  cpu time    0.03: real time    0.03
    SETDIJ:  cpu time    0.01: real time    0.01
     EDDAV:  cpu time    1.74: real time    1.74
       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    1.82: real time    1.83

 eigenvalue-minimisations  :  4176
 total energy-change (2. order) : 0.1649237E-01  (-0.7499810E+00)
 number of electron     863.9999992 magnetization 
 augmentation part      122.8625757 magnetization 

 Broyden mixing:
  rms(total) = 0.54362E-01    rms(broyden)= 0.54034E-01
  rms(prec ) = 0.55577E-01
  weight for this iteration     100.00

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      3158.96111844
  Ewald energy   TEWEN  =    -49541.53936126
  -Hartree energ DENC   =    -17290.23189145
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      3631.60165089
  PAW double counting   =    101758.88820697  -101755.13367316
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -8039.83375070
  atomic energy  EATOM  =     67142.68628395
  ---------------------------------------------------
  free energy    TOTEN  =      -934.60141633 eV

  energy without entropy =     -934.60141633  energy(sigma->0) =     -934.60141633


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




----------------------------------------- Iteration   40(   2)  ---------------------------------------


    POTLOK:  cpu time    0.03: real time    0.03
    SETDIJ:  cpu time    0.01: real time    0.01
    EDDIAG:  cpu time    0.34: real time    0.34
  RMM-DIIS:  cpu time    0.72: real time    0.73
    ORTHCH:  cpu time    0.12: real time    0.12
       DOS:  cpu time    0.00: real time    0.00
    CHARGE:  cpu time    0.04: real time    0.04
    MIXING:  cpu time    0.00: real time    0.00
    --------------------------------------------
      LOOP:  cpu time    1.27: real time    1.28

 eigenvalue-minimisations  :  4176
 total energy-change (2. order) :-0.1840728E-01  (-0.2102717E-01)
 number of electron     863.9999992 magnetization 
 augmentation part      122.8627513 magnetization 

 Broyden mixing:
  rms(total) = 0.23773E-01    rms(broyden)= 0.23691E-01
  rms(prec ) = 0.24844E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.9542
  0.9542

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      3158.96111844
  Ewald energy   TEWEN  =    -49541.53936126
  -Hartree energ DENC   =    -17290.15341175
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      3631.59822380
  PAW double counting   =    101763.56312611  -101759.81913054
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -8039.91667235
  atomic energy  EATOM  =     67142.68628395
  ---------------------------------------------------
  free energy    TOTEN  =      -934.61982361 eV

  energy without entropy =     -934.61982361  energy(sigma->0) =     -934.61982361


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




----------------------------------------- Iteration   40(   3)  ---------------------------------------


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

 eigenvalue-minimisations  :  5223
 total energy-change (2. order) : 0.1289235E-02  (-0.6745013E-03)
 number of electron     863.9999992 magnetization 
 augmentation part      122.8622109 magnetization 

 Broyden mixing:
  rms(total) = 0.15225E-01    rms(broyden)= 0.15214E-01
  rms(prec ) = 0.15995E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.6630
  1.0543  2.2717

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      3158.96111844
  Ewald energy   TEWEN  =    -49541.53936126
  -Hartree energ DENC   =    -17290.22988451
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      3631.60455682
  PAW double counting   =    101762.74245474  -101759.00157460
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -8039.84212794
  atomic energy  EATOM  =     67142.68628395
  ---------------------------------------------------
  free energy    TOTEN  =      -934.61853437 eV

  energy without entropy =     -934.61853437  energy(sigma->0) =     -934.61853437


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




----------------------------------------- Iteration   40(   4)  ---------------------------------------


    POTLOK:  cpu time    0.03: real time    0.03
    SETDIJ:  cpu time    0.01: real time    0.01
    EDDIAG:  cpu time    0.34: real time    0.34
  RMM-DIIS:  cpu time    0.79: real time    0.80
    ORTHCH:  cpu time    0.12: real time    0.12
       DOS:  cpu time    0.00: real time    0.00
    CHARGE:  cpu time    0.05: real time    0.04
    MIXING:  cpu time    0.00: real time    0.00
    --------------------------------------------
      LOOP:  cpu time    1.34: real time    1.34

 eigenvalue-minimisations  :  4493
 total energy-change (2. order) : 0.2657235E-03  (-0.3915885E-03)
 number of electron     863.9999992 magnetization 
 augmentation part      122.8613625 magnetization 

 Broyden mixing:
  rms(total) = 0.58098E-02    rms(broyden)= 0.58041E-02
  rms(prec ) = 0.61572E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.3029
  2.2503  0.9672  0.6912

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      3158.96111844
  Ewald energy   TEWEN  =    -49541.53936126
  -Hartree energ DENC   =    -17290.31306198
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      3631.61162559
  PAW double counting   =    101760.86722188  -101757.12628104
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -8039.76581421
  atomic energy  EATOM  =     67142.68628395
  ---------------------------------------------------
  free energy    TOTEN  =      -934.61826865 eV

  energy without entropy =     -934.61826865  energy(sigma->0) =     -934.61826865


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




----------------------------------------- Iteration   40(   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    1.21: real time    1.22
    ORTHCH:  cpu time    0.12: real time    0.12
       DOS:  cpu time    0.00: real time    0.00
    CHARGE:  cpu time    0.04: real time    0.04
    MIXING:  cpu time    0.00: real time    0.00
    --------------------------------------------
      LOOP:  cpu time    1.76: real time    1.76

 eigenvalue-minimisations  :  6936
 total energy-change (2. order) : 0.8937609E-04  (-0.2897665E-04)
 number of electron     863.9999992 magnetization 
 augmentation part      122.8610695 magnetization 

 Broyden mixing:
  rms(total) = 0.35527E-02    rms(broyden)= 0.35524E-02
  rms(prec ) = 0.37549E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.4257
  2.2891  0.9028  1.2555  1.2555

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      3158.96111844
  Ewald energy   TEWEN  =    -49541.53936126
  -Hartree energ DENC   =    -17290.29521242
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      3631.61025565
  PAW double counting   =    101760.75165850  -101757.00940935
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -8039.78351277
  atomic energy  EATOM  =     67142.68628395
  ---------------------------------------------------
  free energy    TOTEN  =      -934.61817927 eV

  energy without entropy =     -934.61817927  energy(sigma->0) =     -934.61817927


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




----------------------------------------- Iteration   40(   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    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    0.05
    MIXING:  cpu time    0.00: real time    0.00
    --------------------------------------------
      LOOP:  cpu time    1.58: real time    1.59

 eigenvalue-minimisations  :  5654
 total energy-change (2. order) :-0.1647277E-05  (-0.4156789E-04)
 number of electron     863.9999992 magnetization 
 augmentation part      122.8611022 magnetization 

 Broyden mixing:
  rms(total) = 0.17441E-02    rms(broyden)= 0.17410E-02
  rms(prec ) = 0.18640E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.3516
  2.4334  1.0505  1.0505  1.1119  1.1119

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      3158.96111844
  Ewald energy   TEWEN  =    -49541.53936126
  -Hartree energ DENC   =    -17290.27885363
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      3631.60873435
  PAW double counting   =    101760.27195715  -101756.52394558
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -8039.80411433
  atomic energy  EATOM  =     67142.68628395
  ---------------------------------------------------
  free energy    TOTEN  =      -934.61818092 eV

  energy without entropy =     -934.61818092  energy(sigma->0) =     -934.61818092


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




----------------------------------------- Iteration   40(   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    1.08: real time    1.08
    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    1.62: real time    1.63

 eigenvalue-minimisations  :  6117
 total energy-change (2. order) : 0.6279195E-05  (-0.8106351E-05)
 number of electron     863.9999992 magnetization 
 augmentation part      122.8609783 magnetization 

 Broyden mixing:
  rms(total) = 0.69151E-03    rms(broyden)= 0.69108E-03
  rms(prec ) = 0.72094E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.4777
  2.7098  2.1227  1.0580  0.9305  1.0226  1.0226

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      3158.96111844
  Ewald energy   TEWEN  =    -49541.53936126
  -Hartree energ DENC   =    -17290.28802032
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      3631.60944131
  PAW double counting   =    101760.34133039  -101756.59323390
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -8039.79573324
  atomic energy  EATOM  =     67142.68628395
  ---------------------------------------------------
  free energy    TOTEN  =      -934.61817464 eV

  energy without entropy =     -934.61817464  energy(sigma->0) =     -934.61817464


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




----------------------------------------- Iteration   40(   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    1.06: real time    1.06
    ORTHCH:  cpu time    0.12: real time    0.12
       DOS:  cpu time    0.00: real time    0.00
    CHARGE:  cpu time    0.05: real time    0.04
    MIXING:  cpu time    0.00: real time    0.00
    --------------------------------------------
      LOOP:  cpu time    1.60: real time    1.61

 eigenvalue-minimisations  :  5692
 total energy-change (2. order) :-0.1212524E-05  (-0.1936173E-05)
 number of electron     863.9999992 magnetization 
 augmentation part      122.8608943 magnetization 

 Broyden mixing:
  rms(total) = 0.13695E-03    rms(broyden)= 0.13687E-03
  rms(prec ) = 0.14519E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.3874
  2.6428  2.0250  1.0179  1.0179  1.0299  1.0299  0.9484

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      3158.96111844
  Ewald energy   TEWEN  =    -49541.53936126
  -Hartree energ DENC   =    -17290.29178697
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      3631.60955809
  PAW double counting   =    101760.30744528  -101756.55575049
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -8039.79568288
  atomic energy  EATOM  =     67142.68628395
  ---------------------------------------------------
  free energy    TOTEN  =      -934.61817585 eV

  energy without entropy =     -934.61817585  energy(sigma->0) =     -934.61817585


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




----------------------------------------- Iteration   40(   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    0.63: real time    0.63
    ORTHCH:  cpu time    0.12: real time    0.12
       DOS:  cpu time    0.00: real time    0.00
    --------------------------------------------
      LOOP:  cpu time    1.13: real time    1.14

 eigenvalue-minimisations  :  3211
 total energy-change (2. order) :-0.5579204E-06  (-0.7019551E-06)
 number of electron     863.9999992 magnetization 
 augmentation part      122.8608943 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      3158.96111844
  Ewald energy   TEWEN  =    -49541.53936126
  -Hartree energ DENC   =    -17290.29199553
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      3631.60957322
  PAW double counting   =    101760.29872571  -101756.54683844
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -8039.79568248
  atomic energy  EATOM  =     67142.68628395
  ---------------------------------------------------
  free energy    TOTEN  =      -934.61817641 eV

  energy without entropy =     -934.61817641  energy(sigma->0) =     -934.61817641


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




 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 -71.5232       2 -71.4792       3 -71.5013       4 -71.5005       5 -71.4764
       6 -71.5221       7 -71.5001       8 -71.4745       9 -71.4655      10 -71.4650
      11 -71.4720      12 -71.4978      13 -71.4818      14 -71.4458      15 -71.5049
      16 -71.5035      17 -71.4423      18 -71.4805      19 -71.4696      20 -71.4949
      21 -71.5054      22 -71.5084      23 -71.4956      24 -71.4712      25 -71.4864
      26 -71.4914      27 -71.5202      28 -71.5228      29 -71.4924      30 -71.4875
      31 -71.5103      32 -71.4896      33 -71.5048      34 -71.5072      35 -71.4906
      36 -71.5111      37 -71.7447      38 -71.7359      39 -71.6731      40 -71.6800
      41 -71.7401      42 -71.7492      43 -71.7292      44 -71.7269      45 -71.7066
      46 -71.7133      47 -71.7311      48 -71.7340      49 -71.7134      50 -71.7344
      51 -71.7104      52 -71.7178      53 -71.7383      54 -71.7180      55 -71.7065
      56 -71.7034      57 -71.7091      58 -71.7067      59 -71.7002      60 -71.7034
      61 -71.7354      62 -71.6977      63 -71.6809      64 -71.6788      65 -71.6947
      66 -71.7327      67 -71.7250      68 -71.6903      69 -71.7052      70 -71.7027
      71 -71.6876      72 -71.7219      73 -71.3369      74 -71.0903      75 -71.1480
      76 -71.1489      77 -71.0896      78 -71.3368      79 -44.6555      80 -44.5868
      81 -44.6176      82 -44.6189      83 -44.5866      84 -44.6553      85 -44.7276
      86 -44.6030      87 -44.6168      88 -44.6184      89 -44.6027      90 -44.7274
      91 -44.5918      92 -44.5933      93 -44.6221      94 -44.6231      95 -44.5929
      96 -44.5920      97 -44.7893      98 -44.9464      99 -44.8745     100 -44.9519
     101 -44.7932     102 -44.8790     103 -44.8387     104 -44.8688     105 -44.9046
     106 -44.9005     107 -44.8652     108 -44.8330     109 -86.5594     110 -86.5496
     111 -86.5424     112 -86.5432     113 -86.5490     114 -86.5587     115 -86.5736
     116 -86.5457     117 -86.5237     118 -86.5248     119 -86.5452     120 -86.5729
     121 -86.5572     122 -86.5367     123 -86.5496     124 -86.5501     125 -86.5361
     126 -86.5569     127 -35.8128     128 -35.7745     129 -36.2422     130 -36.2420
     131 -35.7743     132 -35.8116
 
 
 
 E-fermi :   2.0569     XC(G=0): -10.0061     alpha+bet :-11.5698


 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -36.0588      2.00000
      2     -36.0534      2.00000
      3     -36.0194      2.00000
      4     -36.0153      2.00000
      5     -35.9940      2.00000
      6     -35.9902      2.00000
      7     -35.9896      2.00000
      8     -35.9865      2.00000
      9     -35.9560      2.00000
     10     -35.9503      2.00000
     11     -35.9158      2.00000
     12     -35.9119      2.00000
     13     -35.8454      2.00000
     14     -35.8451      2.00000
     15     -35.7841      2.00000
     16     -35.7839      2.00000
     17     -35.7470      2.00000
     18     -35.7459      2.00000
     19     -35.7428      2.00000
     20     -35.7414      2.00000
     21     -35.7412      2.00000
     22     -35.7399      2.00000
     23     -35.7264      2.00000
     24     -35.7257      2.00000
     25     -35.7225      2.00000
     26     -35.7223      2.00000
     27     -35.7162      2.00000
     28     -35.7158      2.00000
     29     -35.7109      2.00000
     30     -35.7102      2.00000
     31     -18.3179      2.00000
     32     -18.3004      2.00000
     33     -18.2949      2.00000
     34     -18.2731      2.00000
     35     -18.2716      2.00000
     36     -18.2589      2.00000
     37     -18.2568      2.00000
     38     -18.2473      2.00000
     39     -18.2459      2.00000
     40     -18.2242      2.00000
     41     -18.2233      2.00000
     42     -18.1748      2.00000
     43     -18.1638      2.00000
     44     -18.1602      2.00000
     45     -18.1538      2.00000
     46     -18.1442      2.00000
     47     -18.0690      2.00000
     48     -18.0669      2.00000
     49     -17.5640      2.00000
     50     -17.4508      2.00000
     51     -17.4438      2.00000
     52     -17.3010      2.00000
     53     -17.2932      2.00000
     54     -17.2754      2.00000
     55     -17.2439      2.00000
     56     -17.2408      2.00000
     57     -17.2357      2.00000
     58     -17.2342      2.00000
     59     -17.2278      2.00000
     60     -17.2274      2.00000
     61     -17.2125      2.00000
     62     -17.1885      2.00000
     63     -17.1825      2.00000
     64     -17.1795      2.00000
     65     -17.1790      2.00000
     66     -17.1708      2.00000
     67     -17.1619      2.00000
     68     -17.1484      2.00000
     69     -17.1301      2.00000
     70     -17.1154      2.00000
     71     -17.1071      2.00000
     72     -17.1050      2.00000
     73     -17.0880      2.00000
     74     -17.0851      2.00000
     75     -17.0804      2.00000
     76     -17.0800      2.00000
     77     -17.0778      2.00000
     78     -17.0714      2.00000
     79     -17.0709      2.00000
     80     -17.0546      2.00000
     81     -17.0519      2.00000
     82     -17.0436      2.00000
     83     -17.0423      2.00000
     84     -17.0384      2.00000
     85     -17.0372      2.00000
     86     -17.0304      2.00000
     87     -17.0278      2.00000
     88     -17.0043      2.00000
     89     -16.9932      2.00000
     90     -16.9641      2.00000
     91     -16.9606      2.00000
     92     -16.9515      2.00000
     93     -16.9364      2.00000
     94     -16.9352      2.00000
     95     -16.9287      2.00000
     96     -16.9145      2.00000
     97     -16.9050      2.00000
     98     -16.8977      2.00000
     99     -16.8924      2.00000
    100     -16.8916      2.00000
    101     -16.8867      2.00000
    102     -16.8830      2.00000
    103     -16.8819      2.00000
    104     -16.8766      2.00000
    105     -16.8748      2.00000
    106     -16.8706      2.00000
    107     -16.8631      2.00000
    108     -16.8619      2.00000
    109     -16.8528      2.00000
    110     -16.8504      2.00000
    111     -16.8477      2.00000
    112     -16.8459      2.00000
    113     -16.8419      2.00000
    114     -16.8392      2.00000
    115     -16.8337      2.00000
    116     -16.8040      2.00000
    117     -16.8027      2.00000
    118     -16.7922      2.00000
    119     -16.7824      2.00000
    120     -16.7767      2.00000
    121     -16.7724      2.00000
    122     -16.7367      2.00000
    123     -16.7284      2.00000
    124     -16.7031      2.00000
    125     -16.6938      2.00000
    126     -16.6916      2.00000
    127     -16.6842      2.00000
    128     -16.6837      2.00000
    129     -16.6833      2.00000
    130     -16.6723      2.00000
    131     -16.6445      2.00000
    132     -16.6432      2.00000
    133     -16.6402      2.00000
    134     -16.6230      2.00000
    135     -16.6139      2.00000
    136     -16.6111      2.00000
    137     -16.5979      2.00000
    138     -16.5930      2.00000
    139     -15.5859      2.00000
    140     -15.4411      2.00000
    141     -15.4400      2.00000
    142     -15.4381      2.00000
    143     -15.4196      2.00000
    144     -15.3891      2.00000
    145     -15.3813      2.00000
    146     -15.3803      2.00000
    147     -15.3746      2.00000
    148     -15.3543      2.00000
    149     -15.3495      2.00000
    150     -15.3478      2.00000
    151     -15.3274      2.00000
    152     -15.3167      2.00000
    153     -15.3152      2.00000
    154     -15.2990      2.00000
    155     -15.2540      2.00000
    156     -15.2427      2.00000
    157     -15.2376      2.00000
    158     -15.2318      2.00000
    159     -15.2279      2.00000
    160     -15.2246      2.00000
    161     -15.2192      2.00000
    162     -15.2055      2.00000
    163     -15.2032      2.00000
    164     -15.1911      2.00000
    165     -15.1906      2.00000
    166     -15.1849      2.00000
    167     -15.1838      2.00000
    168     -15.1809      2.00000
    169     -15.1728      2.00000
    170     -15.1702      2.00000
    171     -15.1648      2.00000
    172     -15.1642      2.00000
    173     -15.1467      2.00000
    174     -15.1376      2.00000
    175     -15.1101      2.00000
    176     -15.1027      2.00000
    177     -15.0910      2.00000
    178     -15.0898      2.00000
    179     -15.0845      2.00000
    180     -15.0837      2.00000
    181     -15.0762      2.00000
    182     -15.0600      2.00000
    183     -15.0553      2.00000
    184     -15.0452      2.00000
    185     -15.0369      2.00000
    186     -15.0327      2.00000
    187     -15.0314      2.00000
    188     -15.0179      2.00000
    189     -15.0117      2.00000
    190     -14.9654      2.00000
    191     -14.9544      2.00000
    192     -14.9434      2.00000
    193     -14.9304      2.00000
    194     -14.8186      2.00000
    195     -14.7488      2.00000
    196     -14.7277      2.00000
    197     -14.6591      2.00000
    198     -14.6459      2.00000
    199      -5.3266      2.00000
    200      -5.1828      2.00000
    201      -5.1757      2.00000
    202      -5.0002      2.00000
    203      -4.9933      2.00000
    204      -4.9339      2.00000
    205      -4.9244      2.00000
    206      -4.9131      2.00000
    207      -4.9080      2.00000
    208      -4.9043      2.00000
    209      -4.8902      2.00000
    210      -4.8484      2.00000
    211      -4.8447      2.00000
    212      -4.8288      2.00000
    213      -4.8234      2.00000
    214      -4.8218      2.00000
    215      -4.8177      2.00000
    216      -4.8104      2.00000
    217      -3.3132      2.00000
    218      -3.1325      2.00000
    219      -3.0810      2.00000
    220      -3.0715      2.00000
    221      -3.0362      2.00000
    222      -3.0190      2.00000
    223      -3.0178      2.00000
    224      -3.0151      2.00000
    225      -3.0075      2.00000
    226      -2.9942      2.00000
    227      -2.9914      2.00000
    228      -2.9836      2.00000
    229      -2.9782      2.00000
    230      -2.9684      2.00000
    231      -2.9667      2.00000
    232      -2.9328      2.00000
    233      -2.9302      2.00000
    234      -2.9259      2.00000
    235      -2.8662      2.00000
    236      -2.8458      2.00000
    237      -2.8167      2.00000
    238      -2.7785      2.00000
    239      -2.7743      2.00000
    240      -2.7507      2.00000
    241      -2.7473      2.00000
    242      -2.7202      2.00000
    243      -2.6877      2.00000
    244      -2.6560      2.00000
    245      -2.6525      2.00000
    246      -2.6399      2.00000
    247      -2.6382      2.00000
    248      -2.6292      2.00000
    249      -2.6048      2.00000
    250      -2.6017      2.00000
    251      -2.5730      2.00000
    252      -2.5592      2.00000
    253      -2.5511      2.00000
    254      -2.5480      2.00000
    255      -2.5456      2.00000
    256      -2.5385      2.00000
    257      -2.4878      2.00000
    258      -2.4826      2.00000
    259      -2.4708      2.00000
    260      -2.4650      2.00000
    261      -2.4553      2.00000
    262      -2.4533      2.00000
    263      -2.4428      2.00000
    264      -2.4329      2.00000
    265      -2.4203      2.00000
    266      -2.4168      2.00000
    267      -2.4134      2.00000
    268      -2.4113      2.00000
    269      -2.4016      2.00000
    270      -2.3629      2.00000
    271      -2.3383      2.00000
    272      -2.3196      2.00000
    273      -2.3125      2.00000
    274      -2.1620      2.00000
    275      -1.8708      2.00000
    276      -1.7526      2.00000
    277      -1.1037      2.00000
    278      -1.0829      2.00000
    279      -1.0821      2.00000
    280      -1.0642      2.00000
    281      -1.0456      2.00000
    282      -1.0126      2.00000
    283      -0.8840      2.00000
    284      -0.8706      2.00000
    285      -0.8674      2.00000
    286      -0.8614      2.00000
    287      -0.7928      2.00000
    288      -0.7871      2.00000
    289      -0.7411      2.00000
    290      -0.7362      2.00000
    291      -0.7170      2.00000
    292      -0.6921      2.00000
    293      -0.6835      2.00000
    294      -0.6777      2.00000
    295      -0.6758      2.00000
    296      -0.6687      2.00000
    297      -0.6601      2.00000
    298      -0.6147      2.00000
    299      -0.5313      2.00000
    300      -0.5176      2.00000
    301      -0.5094      2.00000
    302      -0.5063      2.00000
    303      -0.5004      2.00000
    304      -0.4977      2.00000
    305      -0.4904      2.00000
    306      -0.4678      2.00000
    307      -0.4629      2.00000
    308      -0.4617      2.00000
    309      -0.4602      2.00000
    310      -0.4467      2.00000
    311      -0.4384      2.00000
    312      -0.4022      2.00000
    313      -0.3995      2.00000
    314      -0.3813      2.00000
    315      -0.3734      2.00000
    316      -0.3582      2.00000
    317      -0.3536      2.00000
    318      -0.3467      2.00000
    319      -0.3442      2.00000
    320      -0.3260      2.00000
    321      -0.3210      2.00000
    322      -0.3102      2.00000
    323      -0.2980      2.00000
    324      -0.2725      2.00000
    325      -0.2702      2.00000
    326      -0.2668      2.00000
    327      -0.2619      2.00000
    328      -0.2434      2.00000
    329      -0.0627      2.00000
    330      -0.0541      2.00000
    331       0.0126      2.00000
    332       0.0214      2.00000
    333       0.0418      2.00000
    334       0.0433      2.00000
    335       0.0452      2.00000
    336       0.0513      2.00000
    337       0.0544      2.00000
    338       0.0948      2.00000
    339       0.1079      2.00000
    340       0.1213      2.00000
    341       0.1259      2.00000
    342       0.1291      2.00000
    343       0.1411      2.00000
    344       0.1743      2.00000
    345       0.1812      2.00000
    346       0.1866      2.00000
    347       0.1923      2.00000
    348       0.1977      2.00000
    349       0.2026      2.00000
    350       0.2039      2.00000
    351       0.2304      2.00000
    352       0.2427      2.00000
    353       0.2585      2.00000
    354       0.2676      2.00000
    355       0.2731      2.00000
    356       0.2776      2.00000
    357       0.2841      2.00000
    358       0.3051      2.00000
    359       0.3772      2.00000
    360       0.3908      2.00000
    361       0.3988      2.00000
    362       0.4056      2.00000
    363       0.4220      2.00000
    364       0.4575      2.00000
    365       0.4683      2.00000
    366       0.6840      2.00000
    367       0.8721      2.00000
    368       0.8819      2.00000
    369       0.9113      2.00000
    370       0.9315      2.00000
    371       0.9499      2.00000
    372       0.9626      2.00000
    373       0.9676      2.00000
    374       0.9751      2.00000
    375       0.9862      2.00000
    376       0.9950      2.00000
    377       1.0195      2.00000
    378       1.0309      2.00000
    379       1.0658      2.00000
    380       1.1180      2.00000
    381       1.1383      2.00000
    382       1.1852      2.00000
    383       1.1941      2.00000
    384       1.2092      2.00000
    385       1.2406      2.00000
    386       1.2482      2.00000
    387       1.2508      2.00000
    388       1.2540      2.00000
    389       1.2558      2.00000
    390       1.2612      2.00000
    391       1.2659      2.00000
    392       1.2725      2.00000
    393       1.2972      2.00000
    394       1.3038      2.00000
    395       1.3067      2.00000
    396       1.3158      2.00000
    397       1.3186      2.00000
    398       1.3327      2.00000
    399       1.3586      2.00000
    400       1.3795      2.00000
    401       1.3889      2.00000
    402       1.3943      2.00000
    403       1.3961      2.00000
    404       1.4212      2.00000
    405       1.4299      2.00000
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    520       9.8463      0.00000
    521       9.8481      0.00000
    522       9.8682      0.00000

 k-point     3 :       0.0000    0.5000    0.0000
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      2     -36.0534      2.00000
      3     -36.0194      2.00000
      4     -36.0153      2.00000
      5     -35.9940      2.00000
      6     -35.9902      2.00000
      7     -35.9896      2.00000
      8     -35.9865      2.00000
      9     -35.9560      2.00000
     10     -35.9503      2.00000
     11     -35.9158      2.00000
     12     -35.9119      2.00000
     13     -35.8454      2.00000
     14     -35.8451      2.00000
     15     -35.7841      2.00000
     16     -35.7839      2.00000
     17     -35.7470      2.00000
     18     -35.7459      2.00000
     19     -35.7428      2.00000
     20     -35.7414      2.00000
     21     -35.7412      2.00000
     22     -35.7399      2.00000
     23     -35.7264      2.00000
     24     -35.7257      2.00000
     25     -35.7225      2.00000
     26     -35.7223      2.00000
     27     -35.7162      2.00000
     28     -35.7158      2.00000
     29     -35.7109      2.00000
     30     -35.7102      2.00000
     31     -18.3087      2.00000
     32     -18.3067      2.00000
     33     -18.3022      2.00000
     34     -18.2940      2.00000
     35     -18.2865      2.00000
     36     -18.2763      2.00000
     37     -18.2514      2.00000
     38     -18.2298      2.00000
     39     -18.2293      2.00000
     40     -18.2189      2.00000
     41     -18.2174      2.00000
     42     -18.2138      2.00000
     43     -18.1686      2.00000
     44     -18.1599      2.00000
     45     -18.1300      2.00000
     46     -18.1274      2.00000
     47     -18.1194      2.00000
     48     -18.0286      2.00000
     49     -17.4129      2.00000
     50     -17.3954      2.00000
     51     -17.3703      2.00000
     52     -17.3641      2.00000
     53     -17.3508      2.00000
     54     -17.3471      2.00000
     55     -17.2621      2.00000
     56     -17.2488      2.00000
     57     -17.2419      2.00000
     58     -17.2396      2.00000
     59     -17.2231      2.00000
     60     -17.2116      2.00000
     61     -17.2092      2.00000
     62     -17.2019      2.00000
     63     -17.1913      2.00000
     64     -17.1898      2.00000
     65     -17.1824      2.00000
     66     -17.1607      2.00000
     67     -17.1513      2.00000
     68     -17.1481      2.00000
     69     -17.1393      2.00000
     70     -17.1273      2.00000
     71     -17.1247      2.00000
     72     -17.1192      2.00000
     73     -17.1152      2.00000
     74     -17.1101      2.00000
     75     -17.1030      2.00000
     76     -17.0817      2.00000
     77     -17.0743      2.00000
     78     -17.0573      2.00000
     79     -17.0569      2.00000
     80     -17.0485      2.00000
     81     -17.0474      2.00000
     82     -17.0438      2.00000
     83     -17.0410      2.00000
     84     -17.0361      2.00000
     85     -17.0170      2.00000
     86     -17.0155      2.00000
     87     -17.0023      2.00000
     88     -16.9935      2.00000
     89     -16.9870      2.00000
     90     -16.9764      2.00000
     91     -16.9560      2.00000
     92     -16.9523      2.00000
     93     -16.9423      2.00000
     94     -16.9328      2.00000
     95     -16.9249      2.00000
     96     -16.9182      2.00000
     97     -16.9108      2.00000
     98     -16.9065      2.00000
     99     -16.8985      2.00000
    100     -16.8958      2.00000
    101     -16.8886      2.00000
    102     -16.8848      2.00000
    103     -16.8830      2.00000
    104     -16.8762      2.00000
    105     -16.8743      2.00000
    106     -16.8711      2.00000
    107     -16.8600      2.00000
    108     -16.8594      2.00000
    109     -16.8516      2.00000
    110     -16.8468      2.00000
    111     -16.8458      2.00000
    112     -16.8426      2.00000
    113     -16.8367      2.00000
    114     -16.8306      2.00000
    115     -16.8150      2.00000
    116     -16.8052      2.00000
    117     -16.7994      2.00000
    118     -16.7940      2.00000
    119     -16.7831      2.00000
    120     -16.7821      2.00000
    121     -16.7743      2.00000
    122     -16.7719      2.00000
    123     -16.7295      2.00000
    124     -16.7212      2.00000
    125     -16.7192      2.00000
    126     -16.7085      2.00000
    127     -16.6802      2.00000
    128     -16.6789      2.00000
    129     -16.6555      2.00000
    130     -16.6543      2.00000
    131     -16.6444      2.00000
    132     -16.6401      2.00000
    133     -16.6240      2.00000
    134     -16.6200      2.00000
    135     -16.6192      2.00000
    136     -16.6155      2.00000
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    139     -15.5161      2.00000
    140     -15.4837      2.00000
    141     -15.4314      2.00000
    142     -15.4240      2.00000
    143     -15.4165      2.00000
    144     -15.4155      2.00000
    145     -15.3916      2.00000
    146     -15.3837      2.00000
    147     -15.3709      2.00000
    148     -15.3546      2.00000
    149     -15.3461      2.00000
    150     -15.3428      2.00000
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    152     -15.3220      2.00000
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    154     -15.3064      2.00000
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    156     -15.2997      2.00000
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    158     -15.2592      2.00000
    159     -15.2506      2.00000
    160     -15.2471      2.00000
    161     -15.2192      2.00000
    162     -15.2151      2.00000
    163     -15.2117      2.00000
    164     -15.2070      2.00000
    165     -15.1940      2.00000
    166     -15.1906      2.00000
    167     -15.1762      2.00000
    168     -15.1706      2.00000
    169     -15.1645      2.00000
    170     -15.1626      2.00000
    171     -15.1321      2.00000
    172     -15.1268      2.00000
    173     -15.1141      2.00000
    174     -15.1091      2.00000
    175     -15.1081      2.00000
    176     -15.0854      2.00000
    177     -15.0847      2.00000
    178     -15.0765      2.00000
    179     -15.0744      2.00000
    180     -15.0712      2.00000
    181     -15.0633      2.00000
    182     -15.0624      2.00000
    183     -15.0550      2.00000
    184     -15.0537      2.00000
    185     -15.0481      2.00000
    186     -15.0373      2.00000
    187     -15.0371      2.00000
    188     -14.9966      2.00000
    189     -14.9957      2.00000
    190     -14.9716      2.00000
    191     -14.9706      2.00000
    192     -14.9525      2.00000
    193     -14.9025      2.00000
    194     -14.8084      2.00000
    195     -14.7325      2.00000
    196     -14.7217      2.00000
    197     -14.6592      2.00000
    198     -14.6492      2.00000
    199      -5.1936      2.00000
    200      -5.1214      2.00000
    201      -5.0868      2.00000
    202      -5.0730      2.00000
    203      -5.0074      2.00000
    204      -4.9985      2.00000
    205      -4.9944      2.00000
    206      -4.9329      2.00000
    207      -4.9282      2.00000
    208      -4.9251      2.00000
    209      -4.9087      2.00000
    210      -4.9010      2.00000
    211      -4.8509      2.00000
    212      -4.8431      2.00000
    213      -4.8305      2.00000
    214      -4.7919      2.00000
    215      -4.7762      2.00000
    216      -4.7386      2.00000
    217      -3.2983      2.00000
    218      -3.2955      2.00000
    219      -3.2532      2.00000
    220      -3.2141      2.00000
    221      -3.2075      2.00000
    222      -3.1961      2.00000
    223      -3.1952      2.00000
    224      -3.0160      2.00000
    225      -2.9918      2.00000
    226      -2.9803      2.00000
    227      -2.9694      2.00000
    228      -2.9551      2.00000
    229      -2.9538      2.00000
    230      -2.9175      2.00000
    231      -2.8835      2.00000
    232      -2.8810      2.00000
    233      -2.8721      2.00000
    234      -2.8716      2.00000
    235      -2.8574      2.00000
    236      -2.8511      2.00000
    237      -2.8329      2.00000
    238      -2.8257      2.00000
    239      -2.8229      2.00000
    240      -2.7945      2.00000
    241      -2.7922      2.00000
    242      -2.7785      2.00000
    243      -2.7439      2.00000
    244      -2.6837      2.00000
    245      -2.6585      2.00000
    246      -2.6365      2.00000
    247      -2.6354      2.00000
    248      -2.6300      2.00000
    249      -2.6204      2.00000
    250      -2.6099      2.00000
    251      -2.5829      2.00000
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    254      -2.5329      2.00000
    255      -2.4848      2.00000
    256      -2.4769      2.00000
    257      -2.4536      2.00000
    258      -2.4513      2.00000
    259      -2.4476      2.00000
    260      -2.4389      2.00000
    261      -2.4244      2.00000
    262      -2.4219      2.00000
    263      -2.4086      2.00000
    264      -2.3726      2.00000
    265      -2.3700      2.00000
    266      -2.3556      2.00000
    267      -2.3479      2.00000
    268      -2.3431      2.00000
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    271      -2.2917      2.00000
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    275      -1.8738      2.00000
    276      -1.7384      2.00000
    277      -1.0629      2.00000
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    280      -0.9830      2.00000
    281      -0.9750      2.00000
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    283      -0.9529      2.00000
    284      -0.8479      2.00000
    285      -0.8324      2.00000
    286      -0.8139      2.00000
    287      -0.8044      2.00000
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    289      -0.7835      2.00000
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    293      -0.6662      2.00000
    294      -0.6206      2.00000
    295      -0.6159      2.00000
    296      -0.5867      2.00000
    297      -0.5798      2.00000
    298      -0.5688      2.00000
    299      -0.5608      2.00000
    300      -0.5489      2.00000
    301      -0.5485      2.00000
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    311      -0.4351      2.00000
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    314      -0.3965      2.00000
    315      -0.3908      2.00000
    316      -0.3492      2.00000
    317      -0.3460      2.00000
    318      -0.3338      2.00000
    319      -0.3185      2.00000
    320      -0.3125      2.00000
    321      -0.3070      2.00000
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    323      -0.2763      2.00000
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    333      -0.0541      2.00000
    334      -0.0453      2.00000
    335      -0.0423      2.00000
    336      -0.0390      2.00000
    337       0.0443      2.00000
    338       0.0545      2.00000
    339       0.0671      2.00000
    340       0.1032      2.00000
    341       0.1050      2.00000
    342       0.1067      2.00000
    343       0.1452      2.00000
    344       0.1531      2.00000
    345       0.1657      2.00000
    346       0.1690      2.00000
    347       0.1751      2.00000
    348       0.1879      2.00000
    349       0.2114      2.00000
    350       0.2247      2.00000
    351       0.2314      2.00000
    352       0.2360      2.00000
    353       0.2764      2.00000
    354       0.3043      2.00000
    355       0.3226      2.00000
    356       0.3285      2.00000
    357       0.3382      2.00000
    358       0.4306      2.00000
    359       0.4319      2.00000
    360       0.4545      2.00000
    361       0.4773      2.00000
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    363       0.5042      2.00000
    364       0.5075      2.00000
    365       0.5216      2.00000
    366       0.5665      2.00000
    367       0.8646      2.00000
    368       0.8885      2.00000
    369       0.8990      2.00000
    370       0.9036      2.00000
    371       0.9383      2.00000
    372       0.9558      2.00000
    373       0.9808      2.00000
    374       1.0180      2.00000
    375       1.0699      2.00000
    376       1.0761      2.00000
    377       1.0925      2.00000
    378       1.1085      2.00000
    379       1.1092      2.00000
    380       1.1409      2.00000
    381       1.1517      2.00000
    382       1.1719      2.00000
    383       1.1802      2.00000
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    385       1.2086      2.00000
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    395       1.3005      2.00000
    396       1.3165      2.00000
    397       1.3364      2.00000
    398       1.3420      2.00000
    399       1.3516      2.00000
    400       1.3637      2.00000
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    450       8.7528      0.00000
    451       8.7538      0.00000
    452       8.7627      0.00000
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    454       8.8509      0.00000
    455       8.8555      0.00000
    456       8.8730      0.00000
    457       8.8953      0.00000
    458       8.9017      0.00000
    459       8.9199      0.00000
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    461       8.9666      0.00000
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    465       9.0345      0.00000
    466       9.0621      0.00000
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    480       9.2777      0.00000
    481       9.3077      0.00000
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    520       9.8396      0.00000
    521       9.8428      0.00000
    522       9.8607      0.00000

 k-point     4 :       0.5000    0.5000    0.0000
  band No.  band energies     occupation 
      1     -36.0588      2.00000
      2     -36.0534      2.00000
      3     -36.0194      2.00000
      4     -36.0153      2.00000
      5     -35.9940      2.00000
      6     -35.9902      2.00000
      7     -35.9896      2.00000
      8     -35.9865      2.00000
      9     -35.9560      2.00000
     10     -35.9503      2.00000
     11     -35.9158      2.00000
     12     -35.9119      2.00000
     13     -35.8454      2.00000
     14     -35.8451      2.00000
     15     -35.7841      2.00000
     16     -35.7839      2.00000
     17     -35.7470      2.00000
     18     -35.7459      2.00000
     19     -35.7428      2.00000
     20     -35.7414      2.00000
     21     -35.7412      2.00000
     22     -35.7399      2.00000
     23     -35.7264      2.00000
     24     -35.7257      2.00000
     25     -35.7225      2.00000
     26     -35.7223      2.00000
     27     -35.7162      2.00000
     28     -35.7158      2.00000
     29     -35.7109      2.00000
     30     -35.7102      2.00000
     31     -18.3111      2.00000
     32     -18.3076      2.00000
     33     -18.2962      2.00000
     34     -18.2932      2.00000
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    426       1.7432      2.00000
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    472       9.1637      0.00000
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    517       9.7589      0.00000
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    522       9.8721      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
 12.379 -15.077   0.025  -0.065  -0.043  -0.032   0.082   0.054
-15.077  18.385  -0.032   0.083   0.054   0.040  -0.104  -0.069
  0.025  -0.032  -8.572   0.027   0.021  10.315  -0.037  -0.027
 -0.065   0.083   0.027  -8.646  -0.053  -0.037  10.415   0.071
 -0.043   0.054   0.021  -0.053  -8.601  -0.027   0.071  10.354
 -0.032   0.040  10.315  -0.037  -0.027 -12.264   0.049   0.037
  0.082  -0.104  -0.037  10.415   0.071   0.049 -12.398  -0.095
  0.054  -0.069  -0.027   0.071  10.354   0.037  -0.095 -12.317
 total augmentation occupancy for first ion, spin component:           1
  2.916   0.521  -0.093   0.247   0.165  -0.040   0.109   0.072
  0.521   0.138  -0.088   0.231   0.153  -0.022   0.060   0.040
 -0.093  -0.088   2.211  -0.040  -0.044   0.264  -0.038  -0.031
  0.247   0.231  -0.040   2.374   0.110  -0.038   0.376   0.079
  0.165   0.153  -0.044   0.110   2.260  -0.031   0.079   0.305
 -0.040  -0.022   0.264  -0.038  -0.031   0.036  -0.012  -0.009
  0.109   0.060  -0.038   0.376   0.079  -0.012   0.069   0.024
  0.072   0.040  -0.031   0.079   0.305  -0.009   0.024   0.048


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


    CHARGE:  cpu time    0.05: real time    0.05
    FORLOC:  cpu time    0.01: real time    0.01
    FORNL :  cpu time    0.49: real time    0.49
    STRESS:  cpu time    1.47: real time    1.49
    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  3158.96112  3158.96112  3158.96112
  Ewald  -16839.80408-16850.21422-15851.98947    15.49100     2.72910   -73.81480
  Hartree  5618.93484  5611.54575  6059.81583     6.84725     2.04699   -19.40205
  E(xc)   -4053.18833 -4053.28920 -4048.55364     0.05534    -0.02736    -0.28155
  Local   -2041.71954 -2028.26184 -3389.01637   -21.02879    -6.66145    76.15805
  n-local -2180.35565 -2180.88133 -2195.79076    -0.10305     0.26754    -0.06748
  augment  1163.99895  1164.37549  1164.07213    -0.03622     0.09331     1.07074
  Kinetic 15126.43744 15134.03116 15056.82956    -0.68953     1.36716    17.44815
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total     -46.73525   -43.73307   -45.67160     0.53600    -0.18470     1.11108
  in kB     -45.70114   -42.76539   -44.66102     0.52414    -0.18061     1.08650
  external pressure =      -44.38 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
 -----------------------------------------------------------------------------------------------
   0.868E+02 0.244E+00 0.102E+03   -.104E+03 0.100E+02 -.129E+03   0.174E+02 -.103E+02 0.265E+02   0.958E-03 -.480E-04 -.422E-03
   0.840E+02 -.175E+01 0.925E+02   -.992E+02 0.131E+02 -.120E+03   0.152E+02 -.113E+02 0.277E+02   0.165E-03 -.755E-04 -.738E-04
   0.932E+02 0.657E+01 0.112E+03   -.111E+03 0.269E+01 -.139E+03   0.175E+02 -.927E+01 0.271E+02   0.746E-03 0.204E-03 -.177E-03
   -.932E+02 -.654E+01 -.112E+03   0.111E+03 -.274E+01 0.139E+03   -.174E+02 0.929E+01 -.271E+02   -.754E-03 -.210E-03 0.141E-03
   -.840E+02 0.176E+01 -.925E+02   0.992E+02 -.131E+02 0.120E+03   -.152E+02 0.113E+02 -.277E+02   -.177E-03 0.903E-04 0.148E-05
   -.868E+02 -.229E+00 -.102E+03   0.104E+03 -.100E+02 0.129E+03   -.174E+02 0.103E+02 -.265E+02   -.962E-03 0.647E-04 0.487E-03
   -.446E+02 0.749E+02 0.991E+02   0.446E+02 -.943E+02 -.126E+03   -.323E-01 0.194E+02 0.275E+02   0.405E-03 -.532E-03 0.716E-04
   -.400E+02 0.748E+02 0.920E+02   0.384E+02 -.941E+02 -.119E+03   0.164E+01 0.193E+02 0.275E+02   -.237E-04 -.198E-03 0.191E-03
   -.513E+02 0.787E+02 0.110E+03   0.526E+02 -.988E+02 -.137E+03   -.129E+01 0.201E+02 0.267E+02   0.372E-03 -.474E-03 -.135E-03
   0.513E+02 -.787E+02 -.110E+03   -.525E+02 0.988E+02 0.137E+03   0.126E+01 -.201E+02 -.267E+02   -.371E-03 0.472E-03 0.953E-04
   0.400E+02 -.747E+02 -.919E+02   -.383E+02 0.940E+02 0.119E+03   -.166E+01 -.193E+02 -.275E+02   0.211E-04 0.182E-03 -.260E-03
   0.446E+02 -.749E+02 -.990E+02   -.446E+02 0.943E+02 0.126E+03   0.142E-01 -.194E+02 -.275E+02   -.427E-03 0.517E-03 -.190E-04
   -.427E+02 -.770E+02 0.997E+02   0.598E+02 0.862E+02 -.127E+03   -.171E+02 -.921E+01 0.276E+02   0.201E-03 -.418E-03 0.225E-03
   -.435E+02 -.718E+02 0.934E+02   0.606E+02 0.796E+02 -.121E+03   -.172E+02 -.781E+01 0.279E+02   -.160E-04 0.969E-04 0.327E-03
   -.415E+02 -.841E+02 0.111E+03   0.584E+02 0.946E+02 -.138E+03   -.169E+02 -.105E+02 0.270E+02   0.484E-04 0.456E-03 0.198E-03
   0.415E+02 0.841E+02 -.111E+03   -.584E+02 -.945E+02 0.138E+03   0.169E+02 0.104E+02 -.270E+02   -.365E-04 -.453E-03 -.242E-03
   0.435E+02 0.718E+02 -.933E+02   -.606E+02 -.796E+02 0.121E+03   0.172E+02 0.779E+01 -.279E+02   0.456E-04 -.875E-04 -.403E-03
   0.427E+02 0.770E+02 -.996E+02   -.598E+02 -.862E+02 0.127E+03   0.172E+02 0.919E+01 -.276E+02   -.190E-03 0.413E-03 -.173E-03
   -.864E+02 -.214E+01 0.990E+02   0.103E+03 -.820E+01 -.126E+03   -.164E+02 0.103E+02 0.274E+02   -.395E-03 0.631E-03 -.340E-04
   -.105E+03 -.745E+01 0.105E+03   0.123E+03 -.106E+01 -.132E+03   -.186E+02 0.851E+01 0.265E+02   0.190E-03 0.183E-03 -.348E-04
   -.885E+02 -.513E+01 0.106E+03   0.105E+03 -.513E+01 -.133E+03   -.161E+02 0.103E+02 0.273E+02   0.518E-03 0.688E-03 0.726E-03
   0.885E+02 0.514E+01 -.106E+03   -.105E+03 0.511E+01 0.133E+03   0.161E+02 -.102E+02 -.273E+02   -.535E-03 -.678E-03 -.646E-03
   0.105E+03 0.749E+01 -.105E+03   -.124E+03 0.101E+01 0.132E+03   0.186E+02 -.849E+01 -.265E+02   -.186E-03 -.173E-03 -.740E-04
   0.864E+02 0.215E+01 -.991E+02   -.103E+03 0.818E+01 0.127E+03   0.164E+02 -.103E+02 -.275E+02   0.382E-03 -.630E-03 0.113E-03
   0.447E+02 -.757E+02 0.914E+02   -.432E+02 0.951E+02 -.118E+03   -.146E+01 -.193E+02 0.270E+02   0.409E-03 0.611E-04 -.123E-03
   0.592E+02 -.851E+02 0.106E+03   -.602E+02 0.105E+03 -.133E+03   0.948E+00 -.200E+02 0.268E+02   0.104E-03 -.699E-04 -.202E-03
   0.465E+02 -.785E+02 0.107E+03   -.471E+02 0.983E+02 -.134E+03   0.610E+00 -.198E+02 0.271E+02   0.265E-03 -.253E-03 0.973E-04
   -.465E+02 0.785E+02 -.107E+03   0.471E+02 -.983E+02 0.134E+03   -.627E+00 0.198E+02 -.271E+02   -.273E-03 0.240E-03 -.244E-04
   -.592E+02 0.851E+02 -.106E+03   0.602E+02 -.105E+03 0.133E+03   -.969E+00 0.200E+02 -.268E+02   -.116E-03 0.625E-04 0.954E-04
   -.447E+02 0.757E+02 -.914E+02   0.433E+02 -.951E+02 0.118E+03   0.144E+01 0.193E+02 -.270E+02   -.414E-03 -.790E-04 0.206E-03
   0.452E+02 0.759E+02 0.895E+02   -.628E+02 -.848E+02 -.116E+03   0.176E+02 0.888E+01 0.267E+02   -.579E-03 -.363E-03 -.849E-04
   0.463E+02 0.952E+02 0.105E+03   -.633E+02 -.107E+03 -.131E+03   0.170E+02 0.114E+02 0.264E+02   -.199E-03 -.157E-04 -.163E-03
   0.415E+02 0.807E+02 0.108E+03   -.583E+02 -.913E+02 -.135E+03   0.168E+02 0.106E+02 0.270E+02   -.498E-03 0.335E-03 0.315E-04
   -.415E+02 -.807E+02 -.108E+03   0.583E+02 0.914E+02 0.135E+03   -.168E+02 -.106E+02 -.270E+02   0.519E-03 -.329E-03 0.510E-04
   -.463E+02 -.952E+02 -.105E+03   0.632E+02 0.107E+03 0.131E+03   -.169E+02 -.114E+02 -.264E+02   0.212E-03 0.721E-05 0.574E-04
   -.452E+02 -.759E+02 -.895E+02   0.628E+02 0.848E+02 0.116E+03   -.176E+02 -.890E+01 -.267E+02   0.575E-03 0.366E-03 0.143E-03
   -.595E+02 -.284E+02 -.299E+01   0.847E+02 0.484E+02 0.310E+01   -.251E+02 -.200E+02 -.908E-01   -.123E-03 -.362E-05 -.190E-03
   -.642E+02 -.213E+02 -.600E+01   0.901E+02 0.400E+02 0.554E+01   -.259E+02 -.188E+02 0.455E+00   -.820E-04 -.731E-04 0.559E-04
   -.639E+02 -.271E+02 0.444E+01   0.896E+02 0.467E+02 -.398E+01   -.258E+02 -.197E+02 -.438E+00   -.328E-03 0.148E-03 -.142E-03
   0.640E+02 0.272E+02 -.445E+01   -.898E+02 -.468E+02 0.400E+01   0.258E+02 0.197E+02 0.438E+00   0.255E-03 -.222E-03 0.157E-03
   0.643E+02 0.213E+02 0.600E+01   -.902E+02 -.401E+02 -.555E+01   0.259E+02 0.188E+02 -.455E+00   0.202E-04 0.116E-04 -.150E-03
   0.596E+02 0.285E+02 0.297E+01   -.848E+02 -.485E+02 -.308E+01   0.252E+02 0.200E+02 0.923E-01   0.611E-04 -.731E-04 0.269E-03
   0.559E+02 -.450E+02 -.408E+01   -.857E+02 0.572E+02 0.426E+01   0.298E+02 -.121E+02 -.186E+00   -.335E-03 -.159E-04 0.286E-03
   0.506E+02 -.460E+02 -.925E+01   -.797E+02 0.589E+02 0.912E+01   0.291E+02 -.129E+02 0.127E+00   -.148E-03 0.544E-04 0.231E-03
   0.547E+02 -.393E+02 0.847E+01   -.844E+02 0.519E+02 -.822E+01   0.298E+02 -.126E+02 -.259E+00   0.566E-04 0.530E-03 0.367E-03
   -.548E+02 0.394E+02 -.847E+01   0.846E+02 -.520E+02 0.823E+01   -.298E+02 0.126E+02 0.256E+00   0.595E-04 -.567E-03 -.350E-03
   -.507E+02 0.461E+02 0.924E+01   0.798E+02 -.590E+02 -.911E+01   -.291E+02 0.129E+02 -.133E+00   0.237E-03 -.714E-04 -.323E-03
   -.561E+02 0.451E+02 0.409E+01   0.859E+02 -.572E+02 -.427E+01   -.299E+02 0.121E+02 0.190E+00   0.415E-03 -.508E-05 -.204E-03
   0.605E+01 0.667E+02 -.142E+01   -.250E+01 -.988E+02 0.149E+01   -.356E+01 0.321E+02 -.692E-01   -.188E-03 0.126E-03 -.410E-03
   0.127E+02 0.663E+02 -.497E+01   -.910E+01 -.980E+02 0.428E+01   -.360E+01 0.317E+02 0.687E+00   -.930E-04 0.871E-04 -.480E-04
   0.117E+02 0.689E+02 0.996E+01   -.774E+01 -.101E+03 -.101E+02   -.393E+01 0.320E+02 0.166E+00   0.335E-04 -.288E-04 0.188E-04
   -.116E+02 -.691E+02 -.993E+01   0.768E+01 0.101E+03 0.101E+02   0.394E+01 -.321E+02 -.163E+00   -.715E-04 0.146E-03 -.107E-04
   -.126E+02 -.664E+02 0.495E+01   0.904E+01 0.981E+02 -.427E+01   0.360E+01 -.317E+02 -.691E+00   0.685E-04 -.453E-05 -.422E-04
   -.601E+01 -.669E+02 0.141E+01   0.245E+01 0.991E+02 -.149E+01   0.355E+01 -.322E+02 0.730E-01   0.163E-03 -.359E-04 0.487E-03
   -.907E+02 0.147E+02 0.325E+01   0.120E+03 -.355E+00 -.425E+01   -.288E+02 -.143E+02 0.101E+01   0.471E-04 -.109E-03 0.435E-03
   -.873E+02 0.122E+02 -.140E+02   0.116E+03 0.246E+01 0.160E+02   -.286E+02 -.147E+02 -.200E+01   -.661E-05 -.141E-03 0.682E-04
   -.854E+02 0.119E+02 0.115E+02   0.114E+03 0.305E+01 -.124E+02   -.283E+02 -.149E+02 0.841E+00   0.322E-03 -.336E-03 0.649E-03
   0.854E+02 -.119E+02 -.115E+02   -.114E+03 -.303E+01 0.123E+02   0.283E+02 0.149E+02 -.836E+00   -.282E-03 0.352E-03 -.639E-03
   0.873E+02 -.123E+02 0.140E+02   -.116E+03 -.246E+01 -.160E+02   0.286E+02 0.147E+02 0.199E+01   0.250E-04 0.166E-03 -.139E-03
   0.907E+02 -.147E+02 -.328E+01   -.120E+03 0.360E+00 0.428E+01   0.288E+02 0.144E+02 -.101E+01   -.180E-04 0.138E-03 -.364E-03
   0.356E+02 -.738E+02 -.664E+01   -.629E+02 0.902E+02 0.714E+01   0.274E+02 -.164E+02 -.497E+00   -.141E-03 -.378E-03 -.591E-03
   0.337E+02 -.833E+02 -.939E+01   -.607E+02 0.101E+03 0.105E+02   0.270E+02 -.176E+02 -.106E+01   -.417E-04 -.635E-04 0.101E-03
   0.311E+02 -.796E+02 0.131E+02   -.583E+02 0.966E+02 -.142E+02   0.272E+02 -.170E+02 0.116E+01   -.299E-03 -.385E-03 -.689E-03
   -.311E+02 0.795E+02 -.131E+02   0.583E+02 -.965E+02 0.143E+02   -.272E+02 0.170E+02 -.115E+01   0.267E-03 0.404E-03 0.692E-03
   -.336E+02 0.832E+02 0.938E+01   0.607E+02 -.101E+03 -.104E+02   -.270E+02 0.176E+02 0.105E+01   -.183E-05 0.781E-04 -.179E-03
   -.356E+02 0.737E+02 0.666E+01   0.629E+02 -.901E+02 -.717E+01   -.274E+02 0.164E+02 0.501E+00   0.116E-03 0.378E-03 0.662E-03
   0.441E+02 0.653E+02 -.453E+01   -.446E+02 -.970E+02 0.522E+01   0.463E+00 0.318E+02 -.698E+00   0.402E-03 -.298E-03 0.310E-03
   0.539E+02 0.710E+02 -.148E+02   -.555E+02 -.103E+03 0.166E+02   0.162E+01 0.322E+02 -.185E+01   0.131E-03 -.115E-03 -.334E-05
   0.545E+02 0.687E+02 0.642E+01   -.557E+02 -.101E+03 -.665E+01   0.124E+01 0.322E+02 0.222E+00   0.147E-03 0.123E-04 0.304E-03
   -.545E+02 -.686E+02 -.641E+01   0.557E+02 0.101E+03 0.664E+01   -.122E+01 -.322E+02 -.220E+00   -.152E-03 -.431E-04 -.286E-03
   -.539E+02 -.710E+02 0.148E+02   0.555E+02 0.103E+03 -.166E+02   -.161E+01 -.322E+02 0.184E+01   -.112E-03 0.881E-04 -.732E-04
   -.441E+02 -.652E+02 0.451E+01   0.445E+02 0.969E+02 -.521E+01   -.443E+00 -.318E+02 0.700E+00   -.390E-03 0.263E-03 -.248E-03
   0.208E+02 0.896E+00 -.451E+02   -.331E+02 -.257E+01 0.763E+02   0.123E+02 0.170E+01 -.313E+02   -.617E-03 0.540E-03 0.194E-03
   -.691E-02 0.184E+00 -.485E+02   0.115E+00 -.245E+00 0.812E+02   -.109E+00 0.620E-01 -.326E+02   0.105E-04 0.713E-05 0.244E-03
   -.859E+00 -.736E+00 0.361E+02   0.153E+01 0.107E+01 -.685E+02   -.679E+00 -.343E+00 0.324E+02   0.148E-03 -.330E-04 -.152E-03
   0.847E+00 0.744E+00 -.361E+02   -.152E+01 -.108E+01 0.685E+02   0.677E+00 0.340E+00 -.324E+02   -.147E-03 0.258E-04 0.172E-03
   0.181E-02 -.162E+00 0.485E+02   -.108E+00 0.222E+00 -.812E+02   0.106E+00 -.610E-01 0.326E+02   -.156E-04 -.104E-04 -.315E-03
   -.208E+02 -.911E+00 0.451E+02   0.332E+02 0.258E+01 -.763E+02   -.123E+02 -.170E+01 0.313E+02   0.598E-03 -.535E-03 -.120E-03
   0.103E+03 0.507E+02 -.611E+01   -.101E+03 -.509E+02 0.642E+01   -.211E+01 0.178E+00 -.329E+00   -.167E-03 -.540E-03 0.351E-03
   0.111E+03 0.519E+02 -.248E+02   -.109E+03 -.529E+02 0.247E+02   -.189E+01 0.101E+01 0.108E+00   -.501E-04 -.290E-03 0.175E-03
   0.108E+03 0.474E+02 0.158E+02   -.106E+03 -.481E+02 -.157E+02   -.198E+01 0.679E+00 -.128E+00   -.131E-03 -.275E-03 0.742E-05
   -.108E+03 -.474E+02 -.159E+02   0.106E+03 0.481E+02 0.157E+02   0.199E+01 -.682E+00 0.130E+00   0.159E-03 0.257E-03 0.317E-04
   -.111E+03 -.519E+02 0.248E+02   0.109E+03 0.529E+02 -.247E+02   0.190E+01 -.101E+01 -.108E+00   0.752E-04 0.243E-03 -.332E-03
   -.103E+03 -.507E+02 0.611E+01   0.101E+03 0.509E+02 -.642E+01   0.212E+01 -.179E+00 0.330E+00   0.190E-03 0.507E-03 -.224E-03
   -.884E+02 0.677E+02 -.107E+02   0.878E+02 -.656E+02 0.106E+02   0.501E+00 -.209E+01 0.112E+00   -.308E-03 0.434E-03 -.268E-03
   -.989E+02 0.707E+02 -.248E+02   0.989E+02 -.686E+02 0.247E+02   0.322E-01 -.214E+01 0.161E+00   -.507E-04 0.201E-03 0.181E-03
   -.984E+02 0.642E+02 0.184E+02   0.980E+02 -.622E+02 -.184E+02   0.436E+00 -.197E+01 -.729E-01   -.268E-03 0.905E-04 -.969E-04
   0.984E+02 -.642E+02 -.184E+02   -.980E+02 0.622E+02 0.184E+02   -.435E+00 0.198E+01 0.737E-01   0.273E-03 -.600E-04 0.130E-03
   0.989E+02 -.707E+02 0.248E+02   -.988E+02 0.685E+02 -.247E+02   -.319E-01 0.214E+01 -.162E+00   0.809E-04 -.164E-03 -.333E-03
   0.884E+02 -.677E+02 0.107E+02   -.879E+02 0.656E+02 -.106E+02   -.502E+00 0.210E+01 -.114E+00   0.331E-03 -.378E-03 0.385E-03
   -.984E+01 -.109E+03 -.682E+01   0.843E+01 0.108E+03 0.721E+01   0.142E+01 0.145E+01 -.396E+00   0.516E-03 -.178E-03 -.276E-03
   -.101E+02 -.121E+03 -.249E+02   0.829E+01 0.120E+03 0.247E+02   0.184E+01 0.116E+01 0.227E+00   0.162E-03 0.186E-03 0.144E-03
   -.121E+02 -.116E+03 0.160E+02   0.106E+02 0.115E+03 -.158E+02   0.152E+01 0.137E+01 -.861E-01   -.242E-05 0.130E-03 0.301E-03
   0.121E+02 0.116E+03 -.159E+02   -.106E+02 -.115E+03 0.158E+02   -.153E+01 -.137E+01 0.853E-01   -.307E-04 -.138E-03 -.278E-03
   0.101E+02 0.121E+03 0.249E+02   -.829E+01 -.120E+03 -.247E+02   -.184E+01 -.116E+01 -.227E+00   -.218E-03 -.189E-03 -.298E-03
   0.981E+01 0.109E+03 0.681E+01   -.840E+01 -.108E+03 -.721E+01   -.143E+01 -.146E+01 0.398E+00   -.564E-03 0.166E-03 0.408E-03
   0.386E+01 -.151E+01 -.678E+02   -.383E+01 0.149E+01 0.679E+02   -.588E-01 0.256E-02 -.680E-01   -.223E-03 0.171E-03 0.109E-03
   0.259E+01 -.480E+00 -.314E+02   -.252E+01 0.366E+00 0.319E+02   -.737E-01 0.982E-01 -.489E+00   -.128E-03 0.362E-03 -.274E-03
   -.214E+01 -.475E+01 -.493E+02   0.205E+01 0.471E+01 0.495E+02   0.101E+00 0.236E-01 -.208E+00   -.374E-04 0.314E-03 -.100E-03
   -.259E+01 0.449E+00 0.314E+02   0.252E+01 -.335E+00 -.319E+02   0.738E-01 -.973E-01 0.483E+00   0.129E-03 -.355E-03 0.164E-03
   -.386E+01 0.154E+01 0.678E+02   0.383E+01 -.151E+01 -.679E+02   0.585E-01 -.291E-02 0.652E-01   0.228E-03 -.169E-03 -.222E-03
   0.212E+01 0.476E+01 0.494E+02   -.202E+01 -.472E+01 -.496E+02   -.998E-01 -.239E-01 0.204E+00   0.211E-04 -.309E-03 0.199E-03
   -.898E+01 -.570E+01 -.569E+02   0.879E+01 0.563E+01 0.572E+02   0.198E+00 0.102E+00 -.358E+00   0.354E-03 -.263E-03 -.365E-03
   0.228E+01 0.103E+01 -.492E+02   -.226E+01 -.102E+01 0.492E+02   -.271E-01 -.101E-02 0.397E-01   0.236E-03 -.105E-03 -.896E-04
   0.468E+01 0.215E+01 -.460E+02   -.456E+01 -.222E+01 0.461E+02   -.137E+00 0.751E-01 -.123E+00   0.254E-03 -.304E-03 0.392E-03
   -.468E+01 -.214E+01 0.460E+02   0.456E+01 0.221E+01 -.461E+02   0.137E+00 -.756E-01 0.126E+00   -.256E-03 0.303E-03 -.247E-03
   -.228E+01 -.104E+01 0.492E+02   0.225E+01 0.103E+01 -.492E+02   0.270E-01 0.123E-02 -.370E-01   -.237E-03 0.112E-03 -.760E-04
   0.903E+01 0.576E+01 0.569E+02   -.884E+01 -.569E+01 -.572E+02   -.199E+00 -.104E+00 0.364E+00   -.337E-03 0.275E-03 0.507E-03
   0.838E+01 0.412E+02 0.167E-01   -.919E+01 -.406E+02 0.687E-01   0.807E+00 -.627E+00 -.638E-01   0.855E-04 -.288E-04 -.918E-04
   0.866E+01 0.397E+02 -.747E+01   -.976E+01 -.388E+02 0.733E+01   0.112E+01 -.841E+00 0.127E+00   0.280E-04 -.335E-04 -.987E-05
   0.114E+02 0.410E+02 0.698E+01   -.124E+02 -.404E+02 -.683E+01   0.101E+01 -.618E+00 -.140E+00   0.167E-03 -.802E-04 0.194E-03
   -.114E+02 -.408E+02 -.696E+01   0.124E+02 0.402E+02 0.681E+01   -.101E+01 0.566E+00 0.136E+00   -.173E-03 0.761E-04 -.182E-03
   -.866E+01 -.395E+02 0.744E+01   0.976E+01 0.387E+02 -.731E+01   -.112E+01 0.804E+00 -.119E+00   -.303E-04 0.504E-04 -.585E-04
   -.838E+01 -.411E+02 -.173E-01   0.919E+01 0.405E+02 -.690E-01   -.802E+00 0.587E+00 0.579E-01   -.863E-04 0.401E-04 0.149E-03
   -.371E+02 -.103E+02 -.369E+01   0.371E+02 0.905E+01 0.360E+01   0.807E-02 0.128E+01 0.876E-01   0.430E-05 -.168E-03 -.797E-04
   -.402E+02 -.124E+02 -.625E+01   0.400E+02 0.110E+02 0.616E+01   0.219E+00 0.138E+01 0.107E+00   -.350E-04 -.603E-04 0.106E-03
   -.418E+02 -.131E+02 0.939E+01   0.418E+02 0.119E+02 -.933E+01   0.146E+00 0.122E+01 -.111E+00   -.638E-04 -.117E-03 -.962E-04
   0.417E+02 0.130E+02 -.940E+01   -.416E+02 -.118E+02 0.934E+01   -.109E+00 -.119E+01 0.111E+00   0.590E-04 0.112E-03 0.107E-03
   0.401E+02 0.123E+02 0.624E+01   -.399E+02 -.109E+02 -.614E+01   -.190E+00 -.137E+01 -.101E+00   0.194E-04 0.484E-04 -.176E-03
   0.370E+02 0.103E+02 0.369E+01   -.370E+02 -.897E+01 -.360E+01   0.189E-01 -.125E+01 -.874E-01   -.138E-04 0.160E-03 0.137E-03
   0.297E+02 -.299E+02 -.372E+01   -.285E+02 0.305E+02 0.357E+01   -.123E+01 -.637E+00 0.134E+00   0.604E-04 -.116E-03 -.283E-04
   0.301E+02 -.284E+02 -.783E+01   -.288E+02 0.289E+02 0.759E+01   -.134E+01 -.516E+00 0.217E+00   0.683E-04 0.745E-05 0.931E-04
   0.316E+02 -.294E+02 0.882E+01   -.306E+02 0.299E+02 -.876E+01   -.110E+01 -.455E+00 -.498E-01   0.964E-04 0.168E-03 0.519E-04
   -.315E+02 0.293E+02 -.883E+01   0.304E+02 -.298E+02 0.877E+01   0.106E+01 0.478E+00 0.543E-01   -.940E-04 -.166E-03 -.373E-04
   -.300E+02 0.283E+02 0.778E+01   0.287E+02 -.288E+02 -.755E+01   0.131E+01 0.529E+00 -.202E+00   -.493E-04 -.122E-04 -.159E-03
   -.296E+02 0.298E+02 0.372E+01   0.284E+02 -.304E+02 -.357E+01   0.119E+01 0.654E+00 -.136E+00   -.483E-04 0.110E-03 0.842E-04
   -.108E+01 -.337E+00 0.723E+02   0.125E+01 0.397E+00 -.802E+02   -.172E+00 -.589E-01 0.789E+01   -.530E-05 0.259E-04 -.267E-04
   -.381E-01 0.452E-01 -.708E+02   0.577E-01 -.515E-01 0.787E+02   -.223E-01 0.986E-02 -.791E+01   -.216E-04 -.404E-06 -.261E-04
   0.201E+02 0.245E+01 -.661E+02   -.230E+02 -.284E+01 0.732E+02   0.295E+01 0.405E+00 -.718E+01   0.851E-05 -.156E-04 0.157E-04
   -.200E+02 -.245E+01 0.661E+02   0.229E+02 0.285E+01 -.733E+02   -.294E+01 -.405E+00 0.718E+01   -.100E-04 0.167E-04 0.214E-05
   0.439E-01 -.446E-01 0.708E+02   -.642E-01 0.513E-01 -.787E+02   0.230E-01 -.102E-01 0.791E+01   0.213E-04 -.336E-06 0.223E-04
   0.108E+01 0.342E+00 -.723E+02   -.125E+01 -.403E+00 0.802E+02   0.173E+00 0.595E-01 -.789E+01   0.519E-05 -.260E-04 0.326E-04
 -----------------------------------------------------------------------------------------------
   0.664E-01 0.649E-02 -.132E-01   -.471E-12 0.144E-12 0.455E-12   -.657E-01 -.648E-02 0.142E-01   -.280E-04 0.132E-04 0.302E-04
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      2.82980      0.71023      0.49626        -0.024202     -0.021417     -0.045049
      2.95631      0.75050      7.35409        -0.010882     -0.000632     -0.012846
      2.83684      0.68343     14.30873        -0.017725     -0.007720      0.019824
      1.94058      7.58880      6.42594         0.014937      0.013304     -0.023748
      1.82155      7.52205     13.38053         0.007712      0.005912      0.004162
      1.94792      7.56225     20.23811         0.023719      0.025339      0.044843
      7.52408      2.13707      0.46382        -0.018641      0.009007      0.028056
      7.44390      2.16651      7.36715        -0.007323      0.008179     -0.000174
      7.57258      2.11593     14.32009        -0.011497      0.017629      0.007217
     -2.79495      6.15660      6.41457         0.007907     -0.022675     -0.012214
     -2.66627      6.10593     13.36751         0.003996     -0.013202     -0.007209
     -2.74668      6.13549     20.27080         0.015881     -0.014288     -0.033264
      3.94158      5.40432      0.45206         0.002577      0.015340     -0.000734
      3.93799      5.34379      7.36174         0.003210      0.000158      0.002755
      3.94043      5.45409     14.29915        -0.000526      0.002388     -0.018756
      0.83712      2.81825      6.43539         0.007104     -0.002150      0.012569
      0.83954      2.92855     13.37293         0.004704      0.000714     -0.013625
      0.83568      2.86812     20.28253         0.002387     -0.016379     -0.002521
      1.87945      7.55301      3.91838        -0.021590      0.002025      0.005046
      1.99519      7.63090     10.88760        -0.004487     -0.005986      0.002727
      1.86609      7.54520     17.73585        -0.025448     -0.003709      0.001498
      2.91108      0.72695      2.99850         0.022125      0.009324      0.005861
      2.78247      0.64148      9.84687         0.004405      0.009106     -0.001928
      2.89818      0.71942     16.81623         0.017692      0.004667      0.001854
     -2.67785      6.10281      3.91874        -0.007189      0.014326     -0.016413
     -2.77461      6.16111     10.86987        -0.012410      0.004880     -0.021266
     -2.77144      6.16423     17.76572        -0.001041      0.000164      0.029134
      7.54873      2.10845      2.96884        -0.001659     -0.005510     -0.023184
      7.55251      2.11133      9.86467         0.009548     -0.007381      0.022812
      7.45538      2.16967     16.81579         0.003045     -0.019841      0.023189
      0.82096      2.88835      3.93616        -0.001262     -0.004145      0.013184
      0.82116      2.75443     10.87610        -0.006787     -0.008622     -0.007741
      0.82791      2.78331     17.77881         0.018311     -0.024427     -0.008494
      3.94941      5.48897      2.95571        -0.011794      0.024892      0.015108
      3.95648      5.51811      9.85843         0.009761      0.007159      0.007792
      3.95651      5.38399     16.79832         0.006299      0.002884     -0.010019
     -0.85830      4.04111      1.73008        -0.000047     -0.025248      0.018472
     -0.83825      4.02070      8.62287        -0.015953     -0.010243      0.000172
     -0.84918      4.04765     15.57066        -0.039308     -0.046937      0.019214
      5.62688      4.22495      5.16399         0.020948      0.031093     -0.019321
      5.61612      4.25181     12.11159         0.000647     -0.001977     -0.000303
      5.63580      4.23156     19.00442        -0.017010      0.009644     -0.018089
      1.70415      5.50882      1.72078         0.016312     -0.000257     -0.003746
      1.71202      5.53727      8.63795         0.012018     -0.008947      0.001347
      1.70887      5.50811     15.55699         0.028906     -0.012744     -0.007397
      3.06845      2.76446      5.17748        -0.002425      0.002741      0.006639
      3.06542      2.73510     12.09665         0.007807      0.001804     -0.002106
      3.07304      2.76376     19.01375         0.005325     -0.007356      0.004650
     -0.88681      6.99176      1.72739        -0.004658     -0.019285      0.003551
     -0.87086      6.98422      8.60934        -0.005735      0.009918      0.006391
     -0.85952      6.99884     15.55836         0.010814     -0.010232     -0.022505
      5.63716      1.27336      5.17630        -0.016385      0.038280      0.022527
      5.64853      1.28801     12.12514         0.002611      0.010496     -0.006629
      5.66443      1.28042     19.00709        -0.000183      0.043917     -0.003069
      5.03071      1.01043      1.68304         0.051317      0.031580      0.006616
      5.02508      1.01785      8.73325         0.008383     -0.004886     -0.005014
      5.01894      1.03972     15.51566         0.026856      0.018106      0.012086
     -0.24155      7.23258      5.21881        -0.017976     -0.006592     -0.012288
     -0.24743      7.25449     12.00139        -0.001250      0.012051      0.004700
     -0.25338      7.26202     19.05172        -0.045608     -0.024717     -0.005871
      6.14370      3.80285      1.74483         0.005141     -0.020647      0.001025
      6.15207      3.85333      8.69297         0.001441     -0.005869      0.010062
      6.14727      3.84033     15.49606        -0.023868      0.000336     -0.001329
     -1.36956      4.43213      5.23851         0.010663      0.002053      0.001359
     -1.37424      4.41906     12.04170        -0.011667      0.008373     -0.010239
     -1.36630      4.46970     18.98966        -0.012585      0.020206     -0.000788
      3.17560      3.40998      1.76209         0.001024      0.008003     -0.001485
      3.14353      3.40574      8.73278         0.004637     -0.003954     -0.003008
      3.15680      3.39113     15.52059        -0.011762     -0.017447     -0.005983
      1.62069      4.88139      5.21384         0.015707      0.004723      0.005983
      1.63416      4.86674     12.00191        -0.001605     -0.003851      0.002366
      1.60169      4.86253     18.97246         0.002304     -0.019049      0.002399
      0.06082     -0.00267      1.62561        -0.024086      0.033635     -0.041695
      9.54884      0.00305      8.26614        -0.000246      0.000489      0.030651
     -4.78551      8.26906     15.79387        -0.008181     -0.004429     -0.065276
      0.01075      0.00343      4.94082         0.008636      0.004116      0.065255
     -4.77117      8.26941     12.46837         0.000031     -0.000856     -0.034201
     -0.05967      0.00260     19.10893         0.022975     -0.033122      0.043473
      1.20814      2.14215      1.78023        -0.008996     -0.006603     -0.020644
      1.18628      2.04227      8.64796        -0.011070      0.008899      0.000976
      1.19068      2.07087     15.54448        -0.028329      0.018184     -0.000490
      3.58689      6.20147      5.19006         0.024542     -0.015667      0.000429
      3.59136      6.23012     12.08658         0.008879     -0.006934     -0.000566
      3.56923      6.12997     18.95423         0.006566      0.008596      0.019919
      7.19111     -0.01006      1.72553        -0.010779      0.009426      0.025695
      7.18775      0.00448      8.65125         0.011222      0.005058     -0.004068
      7.14642     -0.00049     15.54635         0.020079      0.024679     -0.033427
      2.40709      0.00058      5.18821        -0.020077     -0.028610      0.033712
     -2.41009      8.26796     12.08329        -0.011123     -0.007945      0.004542
      2.36220      0.01008     19.00917         0.010428     -0.013004     -0.026069
     -3.56431      6.15242      1.76098         0.020718     -0.036703     -0.002825
      5.95343      6.23159      8.64426         0.001510     -0.007728     -0.010156
     -3.57906      6.20364     15.53122         0.003573     -0.018893      0.035482
      8.35648      2.06888      5.20331         0.000167      0.020456     -0.035203
     -1.17580      2.04084     12.09032         0.001328      0.009200      0.010961
     -1.21056      2.12006     18.97361        -0.017307      0.038787      0.001555
      0.02039      5.51388      6.92912        -0.027772     -0.020223     -0.006762
      0.01110      5.51678     13.81196        -0.004292     -0.016347      0.001623
     -0.00501      5.51420      0.01452         0.006993     -0.018427     -0.023797
      4.76650      2.75560      6.92263         0.003997      0.016358      0.000424
      4.75733      2.75861     13.80539         0.027965      0.019914      0.007218
      4.78233      2.75818     20.72007        -0.007045      0.018443      0.023819
      4.77035      2.70934      3.47258         0.008563      0.031090     -0.019669
      4.79708      2.76271     10.40383        -0.002613      0.007325     -0.002158
      4.79409      2.74911     17.27101        -0.015848      0.004990      0.015124
     -0.01666      5.52331      3.46355         0.016142     -0.004820     -0.016017
     -0.01942      5.50970     10.33073         0.002525     -0.007387      0.002109
      0.00721      5.56328     17.26202        -0.008549     -0.031090      0.017673
      3.66568      0.25224      1.72419        -0.008370     -0.032885      0.021478
      3.67086      0.24502      8.63696         0.020827     -0.019753     -0.006546
      3.66809      0.25562     15.55004        -0.021021     -0.028401      0.009142
      1.10935      8.01735      5.18462         0.024768     -0.020724     -0.012663
      1.10687      8.02776     12.09748        -0.021474     -0.013447      0.014146
      1.11171      8.02054     19.01039         0.011681     -0.004311     -0.028230
      7.50886      3.04128      1.72650        -0.003922     -0.007838     -0.004952
      7.49659      3.05987      8.63544         0.003957      0.006550      0.011013
      7.50296      3.06594     15.54757         0.047581      0.011728     -0.055854
     -2.72580      5.20627      5.18706        -0.011351      0.011365      0.054452
     -2.71916      5.21238     12.09908         0.025026      0.009929     -0.005559
     -2.73180      5.23100     19.00804         0.031191      0.032029      0.004331
      3.15963      4.97313      1.72210        -0.008022     -0.026892     -0.014671
      3.15499      4.96565      8.64780        -0.019045      0.018518     -0.020039
      3.15441      4.95212     15.54062        -0.026034      0.038659      0.014499
      1.62355      3.32004      5.19380        -0.013837     -0.017111     -0.010516
      1.62301      3.30660     12.08667        -0.012885     -0.004664      0.031463
      1.61808      3.29907     19.01251        -0.025909      0.044222      0.010493
      0.03195      0.01113      3.96250         0.000016      0.001908     -0.066218
     -4.76803      8.26786     13.44578        -0.002790      0.003541      0.032627
      9.12531     -0.04863     20.01419        -0.005105      0.010067     -0.019406
      0.42645      0.04854      0.71975         0.005760     -0.010332      0.017899
      9.54560      0.00464      7.28866         0.002799     -0.003574     -0.029433
     -4.80681      8.26128     16.77220        -0.000054     -0.001838      0.066089
 -----------------------------------------------------------------------------------
    total drift:                                0.000575      0.000025      0.001100


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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -934.61817641 eV

  energy  without entropy=     -934.61817641  energy(sigma->0) =     -934.61817641
 
 d Force = 0.2223867E-03[-0.116E-02, 0.160E-02]  d Energy = 0.2676466E-03-0.453E-04
 d Force = 0.3586829E+00[ 0.353E+00, 0.364E+00]  d Ewald  = 0.3587395E+00-0.566E-04


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


    POTLOK:  cpu time    0.05: real time    0.05


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


 stress matrix after NEB project (eV)
    -46.73525      0.53600      1.11108
      0.53600    -43.73307     -0.18470
      1.11108     -0.18470    -45.67160
  FORCES: max atom, RMS     0.074305    0.031838
  FORCE total and by dimension    0.365790    0.066218
  Stress total and by dimension   78.649677   46.735252


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


    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   :      61323.20 KBytes
  max/ min on nodes  :       5745.60       4784.57

    ORTHCH:  cpu time    0.26: real time    0.26
     LOOP+:  cpu time   16.06: real time   16.15


----------------------------------------- Iteration   41(   1)  ---------------------------------------


    POTLOK:  cpu time    0.03: real time    0.03
    SETDIJ:  cpu time    0.01: real time    0.01
     EDDAV:  cpu time    2.20: real time    2.22
       DOS:  cpu time    0.00: real time    0.00
    CHARGE:  cpu time    0.04: real time    0.04
    MIXING:  cpu time    0.00: real time    0.00
    --------------------------------------------
      LOOP:  cpu time    2.29: real time    2.31

 eigenvalue-minimisations  :  4176
 total energy-change (2. order) : 0.2692150E-02  (-0.1319393E+00)
 number of electron     863.9999982 magnetization 
 augmentation part      122.8612332 magnetization 

 Broyden mixing:
  rms(total) = 0.22792E-01    rms(broyden)= 0.22654E-01
  rms(prec ) = 0.23301E-01
  weight for this iteration     100.00

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      3158.96111844
  Ewald energy   TEWEN  =    -49541.39026576
  -Hartree energ DENC   =    -17290.48661987
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      3631.60917144
  PAW double counting   =    101760.29014201  -101756.53765232
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -8039.74766158
  atomic energy  EATOM  =     67142.68628395
  ---------------------------------------------------
  free energy    TOTEN  =      -934.61548370 eV

  energy without entropy =     -934.61548370  energy(sigma->0) =     -934.61548370


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




----------------------------------------- Iteration   41(   2)  ---------------------------------------


    POTLOK:  cpu time    0.03: real time    0.03
    SETDIJ:  cpu time    0.01: real time    0.01
    EDDIAG:  cpu time    0.41: real time    0.41
  RMM-DIIS:  cpu time    0.74: real time    0.75
    ORTHCH:  cpu time    0.12: real time    0.13
       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    1.37: real time    1.40

 eigenvalue-minimisations  :  4176
 total energy-change (2. order) :-0.3218665E-02  (-0.3678958E-02)
 number of electron     863.9999982 magnetization 
 augmentation part      122.8611707 magnetization 

 Broyden mixing:
  rms(total) = 0.99788E-02    rms(broyden)= 0.99443E-02
  rms(prec ) = 0.10428E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.9538
  0.9538

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      3158.96111844
  Ewald energy   TEWEN  =    -49541.39026576
  -Hartree energ DENC   =    -17290.43053128
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      3631.60471247
  PAW double counting   =    101760.94748735  -101757.19731079
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -8039.80019675
  atomic energy  EATOM  =     67142.68628395
  ---------------------------------------------------
  free energy    TOTEN  =      -934.61870237 eV

  energy without entropy =     -934.61870237  energy(sigma->0) =     -934.61870237


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




----------------------------------------- Iteration   41(   3)  ---------------------------------------


    POTLOK:  cpu time    0.04: real time    0.04
    SETDIJ:  cpu time    0.02: real time    0.01
    EDDIAG:  cpu time    0.40: real time    0.40
  RMM-DIIS:  cpu time    0.90: real time    0.91
    ORTHCH:  cpu time    0.13: real time    0.13
       DOS:  cpu time    0.00: real time    0.00
    CHARGE:  cpu time    0.04: real time    0.04
    MIXING:  cpu time    0.00: real time    0.00
    --------------------------------------------
      LOOP:  cpu time    1.53: real time    1.54

 eigenvalue-minimisations  :  5132
 total energy-change (2. order) : 0.2180119E-03  (-0.1154967E-03)
 number of electron     863.9999982 magnetization 
 augmentation part      122.8609177 magnetization 

 Broyden mixing:
  rms(total) = 0.63812E-02    rms(broyden)= 0.63765E-02
  rms(prec ) = 0.67035E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.6615
  1.0539  2.2690

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      3158.96111844
  Ewald energy   TEWEN  =    -49541.39026576
  -Hartree energ DENC   =    -17290.46015497
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      3631.60631828
  PAW double counting   =    101760.59917473  -101756.84915444
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -8039.77180459
  atomic energy  EATOM  =     67142.68628395
  ---------------------------------------------------
  free energy    TOTEN  =      -934.61848435 eV

  energy without entropy =     -934.61848435  energy(sigma->0) =     -934.61848435


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




----------------------------------------- Iteration   41(   4)  ---------------------------------------


    POTLOK:  cpu time    0.04: real time    0.04
    SETDIJ:  cpu time    0.01: real time    0.01
    EDDIAG:  cpu time    0.39: real time    0.39
  RMM-DIIS:  cpu time    0.77: real time    0.79
    ORTHCH:  cpu time    0.20: real time    0.20
       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    1.48

 eigenvalue-minimisations  :  4403
 total energy-change (2. order) : 0.4794751E-04  (-0.6720530E-04)
 number of electron     863.9999982 magnetization 
 augmentation part      122.8606037 magnetization 

 Broyden mixing:
  rms(total) = 0.24145E-02    rms(broyden)= 0.24121E-02
  rms(prec ) = 0.25585E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.3032
  2.2479  0.9656  0.6961

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      3158.96111844
  Ewald energy   TEWEN  =    -49541.39026576
  -Hartree energ DENC   =    -17290.48598222
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      3631.60749377
  PAW double counting   =    101759.93778641  -101756.18644618
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -8039.74842481
  atomic energy  EATOM  =     67142.68628395
  ---------------------------------------------------
  free energy    TOTEN  =      -934.61843641 eV

  energy without entropy =     -934.61843641  energy(sigma->0) =     -934.61843641


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




----------------------------------------- Iteration   41(   5)  ---------------------------------------


    POTLOK:  cpu time    0.03: real time    0.03
    SETDIJ:  cpu time    0.00: real time    0.01
    EDDIAG:  cpu time    0.34: real time    0.34
  RMM-DIIS:  cpu time    1.20: real time    1.20
    ORTHCH:  cpu time    0.12: real time    0.12
       DOS:  cpu time    0.00: real time    0.00
    CHARGE:  cpu time    0.04: real time    0.04
    MIXING:  cpu time    0.00: real time    0.00
    --------------------------------------------
      LOOP:  cpu time    1.74: real time    1.76

 eigenvalue-minimisations  :  6502
 total energy-change (2. order) : 0.1604148E-04  (-0.4308579E-05)
 number of electron     863.9999982 magnetization 
 augmentation part      122.8605947 magnetization 

 Broyden mixing:
  rms(total) = 0.14654E-02    rms(broyden)= 0.14652E-02
  rms(prec ) = 0.15483E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.4261
  2.2874  0.9007  1.2582  1.2582

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      3158.96111844
  Ewald energy   TEWEN  =    -49541.39026576
  -Hartree energ DENC   =    -17290.47801561
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      3631.60695983
  PAW double counting   =    101759.92433261  -101756.17252318
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -8039.75631064
  atomic energy  EATOM  =     67142.68628395
  ---------------------------------------------------
  free energy    TOTEN  =      -934.61842037 eV

  energy without entropy =     -934.61842037  energy(sigma->0) =     -934.61842037


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




----------------------------------------- Iteration   41(   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    0.94: real time    0.94
    ORTHCH:  cpu time    0.12: real time    0.12
       DOS:  cpu time    0.00: real time    0.00
    CHARGE:  cpu time    0.04: real time    0.04
    MIXING:  cpu time    0.00: real time    0.00
    --------------------------------------------
      LOOP:  cpu time    1.48: real time    1.49

 eigenvalue-minimisations  :  5195
 total energy-change (2. order) :-0.2625311E-06  (-0.6933411E-05)
 number of electron     863.9999982 magnetization 
 augmentation part      122.8606559 magnetization 

 Broyden mixing:
  rms(total) = 0.71608E-03    rms(broyden)= 0.71483E-03
  rms(prec ) = 0.76513E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.3554
  2.4372  1.0480  1.0480  1.1220  1.1220

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      3158.96111844
  Ewald energy   TEWEN  =    -49541.39026576
  -Hartree energ DENC   =    -17290.46845096
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      3631.60632683
  PAW double counting   =    101759.87242294  -101756.11946582
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -8039.76639025
  atomic energy  EATOM  =     67142.68628395
  ---------------------------------------------------
  free energy    TOTEN  =      -934.61842063 eV

  energy without entropy =     -934.61842063  energy(sigma->0) =     -934.61842063


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




----------------------------------------- Iteration   41(   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    0.90: 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  :  4850
 total energy-change (2. order) : 0.1220847E-05  (-0.1273184E-05)
 number of electron     863.9999982 magnetization 
 augmentation part      122.8606220 magnetization 

 Broyden mixing:
  rms(total) = 0.28588E-03    rms(broyden)= 0.28572E-03
  rms(prec ) = 0.29804E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.4859
  2.7145  2.1445  1.0609  0.9387  1.0282  1.0282

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      3158.96111844
  Ewald energy   TEWEN  =    -49541.39026576
  -Hartree energ DENC   =    -17290.47293334
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      3631.60662183
  PAW double counting   =    101759.88492657  -101756.13194136
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -8039.76222973
  atomic energy  EATOM  =     67142.68628395
  ---------------------------------------------------
  free energy    TOTEN  =      -934.61841941 eV

  energy without entropy =     -934.61841941  energy(sigma->0) =     -934.61841941


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




----------------------------------------- Iteration   41(   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    0.52: real time    0.53
    ORTHCH:  cpu time    0.12: real time    0.12
       DOS:  cpu time    0.00: real time    0.00
    --------------------------------------------
      LOOP:  cpu time    1.03: real time    1.03

 eigenvalue-minimisations  :  2629
 total energy-change (2. order) :-0.1191802E-07  (-0.1410244E-06)
 number of electron     863.9999982 magnetization 
 augmentation part      122.8606220 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      3158.96111844
  Ewald energy   TEWEN  =    -49541.39026576
  -Hartree energ DENC   =    -17290.47297871
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      3631.60663641
  PAW double counting   =    101759.90987090  -101756.15628140
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -8039.76280324
  atomic energy  EATOM  =     67142.68628395
  ---------------------------------------------------
  free energy    TOTEN  =      -934.61841942 eV

  energy without entropy =     -934.61841942  energy(sigma->0) =     -934.61841942


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




 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 -71.5199       2 -71.4777       3 -71.5017       4 -71.5011       5 -71.4759
       6 -71.5192       7 -71.4994       8 -71.4736       9 -71.4676      10 -71.4672
      11 -71.4721      12 -71.4979      13 -71.4822      14 -71.4480      15 -71.5032
      16 -71.5021      17 -71.4459      18 -71.4815      19 -71.4689      20 -71.4926
      21 -71.5033      22 -71.5051      23 -71.4930      24 -71.4701      25 -71.4863
      26 -71.4909      27 -71.5217      28 -71.5233      29 -71.4915      30 -71.4871
      31 -71.5113      32 -71.4898      33 -71.5080      34 -71.5094      35 -71.4905
      36 -71.5119      37 -71.7451      38 -71.7356      39 -71.6781      40 -71.6826
      41 -71.7384      42 -71.7479      43 -71.7327      44 -71.7285      45 -71.7094
      46 -71.7137      47 -71.7313      48 -71.7358      49 -71.7129      50 -71.7336
      51 -71.7106      52 -71.7155      53 -71.7362      54 -71.7158      55 -71.7043
      56 -71.7018      57 -71.7061      58 -71.7045      59 -71.6998      60 -71.7024
      61 -71.7349      62 -71.6976      63 -71.6808      64 -71.6794      65 -71.6957
      66 -71.7333      67 -71.7275      68 -71.6902      69 -71.7044      70 -71.7026
      71 -71.6885      72 -71.7257      73 -71.3366      74 -71.0901      75 -71.1485
      76 -71.1491      77 -71.0897      78 -71.3368      79 -44.6575      80 -44.5867
      81 -44.6200      82 -44.6208      83 -44.5867      84 -44.6575      85 -44.7233
      86 -44.6029      87 -44.6160      88 -44.6170      89 -44.6028      90 -44.7232
      91 -44.5941      92 -44.5926      93 -44.6220      94 -44.6226      95 -44.5923
      96 -44.5943      97 -44.7894      98 -44.9483      99 -44.8753     100 -44.9518
     101 -44.7921     102 -44.8782     103 -44.8374     104 -44.8677     105 -44.9029
     106 -44.9001     107 -44.8654     108 -44.8338     109 -86.5572     110 -86.5481
     111 -86.5415     112 -86.5420     113 -86.5478     114 -86.5567     115 -86.5734
     116 -86.5452     117 -86.5254     118 -86.5261     119 -86.5450     120 -86.5730
     121 -86.5593     122 -86.5375     123 -86.5500     124 -86.5502     125 -86.5372
     126 -86.5592     127 -35.8068     128 -35.7715     129 -36.2480     130 -36.2471
     131 -35.7712     132 -35.8057
 
 
 
 E-fermi :   2.0566     XC(G=0): -10.0061     alpha+bet :-11.5698


 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -36.0587      2.00000
      2     -36.0552      2.00000
      3     -36.0178      2.00000
      4     -36.0150      2.00000
      5     -35.9931      2.00000
      6     -35.9902      2.00000
      7     -35.9890      2.00000
      8     -35.9867      2.00000
      9     -35.9548      2.00000
     10     -35.9513      2.00000
     11     -35.9147      2.00000
     12     -35.9120      2.00000
     13     -35.8413      2.00000
     14     -35.8412      2.00000
     15     -35.7860      2.00000
     16     -35.7860      2.00000
     17     -35.7466      2.00000
     18     -35.7460      2.00000
     19     -35.7435      2.00000
     20     -35.7428      2.00000
     21     -35.7409      2.00000
     22     -35.7399      2.00000
     23     -35.7263      2.00000
     24     -35.7256      2.00000
     25     -35.7245      2.00000
     26     -35.7244      2.00000
     27     -35.7156      2.00000
     28     -35.7153      2.00000
     29     -35.7108      2.00000
     30     -35.7101      2.00000
     31     -18.3179      2.00000
     32     -18.3000      2.00000
     33     -18.2949      2.00000
     34     -18.2730      2.00000
     35     -18.2723      2.00000
     36     -18.2589      2.00000
     37     -18.2563      2.00000
     38     -18.2471      2.00000
     39     -18.2456      2.00000
     40     -18.2243      2.00000
     41     -18.2234      2.00000
     42     -18.1742      2.00000
     43     -18.1637      2.00000
     44     -18.1599      2.00000
     45     -18.1540      2.00000
     46     -18.1451      2.00000
     47     -18.0686      2.00000
     48     -18.0673      2.00000
     49     -17.5639      2.00000
     50     -17.4506      2.00000
     51     -17.4439      2.00000
     52     -17.3009      2.00000
     53     -17.2930      2.00000
     54     -17.2752      2.00000
     55     -17.2435      2.00000
     56     -17.2409      2.00000
     57     -17.2355      2.00000
     58     -17.2343      2.00000
     59     -17.2276      2.00000
     60     -17.2275      2.00000
     61     -17.2125      2.00000
     62     -17.1880      2.00000
     63     -17.1821      2.00000
     64     -17.1794      2.00000
     65     -17.1790      2.00000
     66     -17.1708      2.00000
     67     -17.1619      2.00000
     68     -17.1483      2.00000
     69     -17.1300      2.00000
     70     -17.1149      2.00000
     71     -17.1064      2.00000
     72     -17.1052      2.00000
     73     -17.0878      2.00000
     74     -17.0852      2.00000
     75     -17.0801      2.00000
     76     -17.0799      2.00000
     77     -17.0776      2.00000
     78     -17.0714      2.00000
     79     -17.0708      2.00000
     80     -17.0542      2.00000
     81     -17.0516      2.00000
     82     -17.0435      2.00000
     83     -17.0417      2.00000
     84     -17.0384      2.00000
     85     -17.0370      2.00000
     86     -17.0302      2.00000
     87     -17.0277      2.00000
     88     -17.0045      2.00000
     89     -16.9929      2.00000
     90     -16.9637      2.00000
     91     -16.9607      2.00000
     92     -16.9509      2.00000
     93     -16.9360      2.00000
     94     -16.9350      2.00000
     95     -16.9279      2.00000
     96     -16.9151      2.00000
     97     -16.9052      2.00000
     98     -16.8971      2.00000
     99     -16.8922      2.00000
    100     -16.8911      2.00000
    101     -16.8865      2.00000
    102     -16.8829      2.00000
    103     -16.8818      2.00000
    104     -16.8763      2.00000
    105     -16.8746      2.00000
    106     -16.8703      2.00000
    107     -16.8630      2.00000
    108     -16.8619      2.00000
    109     -16.8531      2.00000
    110     -16.8504      2.00000
    111     -16.8479      2.00000
    112     -16.8457      2.00000
    113     -16.8424      2.00000
    114     -16.8395      2.00000
    115     -16.8340      2.00000
    116     -16.8038      2.00000
    117     -16.8029      2.00000
    118     -16.7922      2.00000
    119     -16.7824      2.00000
    120     -16.7766      2.00000
    121     -16.7721      2.00000
    122     -16.7367      2.00000
    123     -16.7284      2.00000
    124     -16.7029      2.00000
    125     -16.6939      2.00000
    126     -16.6920      2.00000
    127     -16.6842      2.00000
    128     -16.6838      2.00000
    129     -16.6831      2.00000
    130     -16.6726      2.00000
    131     -16.6443      2.00000
    132     -16.6431      2.00000
    133     -16.6401      2.00000
    134     -16.6239      2.00000
    135     -16.6140      2.00000
    136     -16.6114      2.00000
    137     -16.5975      2.00000
    138     -16.5931      2.00000
    139     -15.5860      2.00000
    140     -15.4411      2.00000
    141     -15.4401      2.00000
    142     -15.4378      2.00000
    143     -15.4206      2.00000
    144     -15.3885      2.00000
    145     -15.3816      2.00000
    146     -15.3806      2.00000
    147     -15.3742      2.00000
    148     -15.3551      2.00000
    149     -15.3499      2.00000
    150     -15.3477      2.00000
    151     -15.3265      2.00000
    152     -15.3171      2.00000
    153     -15.3159      2.00000
    154     -15.3001      2.00000
    155     -15.2543      2.00000
    156     -15.2421      2.00000
    157     -15.2373      2.00000
    158     -15.2315      2.00000
    159     -15.2283      2.00000
    160     -15.2246      2.00000
    161     -15.2195      2.00000
    162     -15.2053      2.00000
    163     -15.2036      2.00000
    164     -15.1905      2.00000
    165     -15.1898      2.00000
    166     -15.1852      2.00000
    167     -15.1838      2.00000
    168     -15.1806      2.00000
    169     -15.1720      2.00000
    170     -15.1702      2.00000
    171     -15.1652      2.00000
    172     -15.1641      2.00000
    173     -15.1458      2.00000
    174     -15.1384      2.00000
    175     -15.1099      2.00000
    176     -15.1026      2.00000
    177     -15.0909      2.00000
    178     -15.0892      2.00000
    179     -15.0843      2.00000
    180     -15.0828      2.00000
    181     -15.0772      2.00000
    182     -15.0594      2.00000
    183     -15.0555      2.00000
    184     -15.0443      2.00000
    185     -15.0372      2.00000
    186     -15.0329      2.00000
    187     -15.0321      2.00000
    188     -15.0178      2.00000
    189     -15.0120      2.00000
    190     -14.9668      2.00000
    191     -14.9540      2.00000
    192     -14.9440      2.00000
    193     -14.9306      2.00000
    194     -14.8198      2.00000
    195     -14.7468      2.00000
    196     -14.7263      2.00000
    197     -14.6573      2.00000
    198     -14.6443      2.00000
    199      -5.3267      2.00000
    200      -5.1827      2.00000
    201      -5.1759      2.00000
    202      -4.9997      2.00000
    203      -4.9938      2.00000
    204      -4.9336      2.00000
    205      -4.9247      2.00000
    206      -4.9119      2.00000
    207      -4.9074      2.00000
    208      -4.9053      2.00000
    209      -4.8907      2.00000
    210      -4.8489      2.00000
    211      -4.8445      2.00000
    212      -4.8284      2.00000
    213      -4.8225      2.00000
    214      -4.8217      2.00000
    215      -4.8182      2.00000
    216      -4.8111      2.00000
    217      -3.3144      2.00000
    218      -3.1325      2.00000
    219      -3.0814      2.00000
    220      -3.0713      2.00000
    221      -3.0360      2.00000
    222      -3.0194      2.00000
    223      -3.0171      2.00000
    224      -3.0153      2.00000
    225      -3.0070      2.00000
    226      -2.9943      2.00000
    227      -2.9914      2.00000
    228      -2.9828      2.00000
    229      -2.9783      2.00000
    230      -2.9692      2.00000
    231      -2.9667      2.00000
    232      -2.9329      2.00000
    233      -2.9300      2.00000
    234      -2.9260      2.00000
    235      -2.8662      2.00000
    236      -2.8457      2.00000
    237      -2.8167      2.00000
    238      -2.7778      2.00000
    239      -2.7745      2.00000
    240      -2.7506      2.00000
    241      -2.7475      2.00000
    242      -2.7201      2.00000
    243      -2.6880      2.00000
    244      -2.6559      2.00000
    245      -2.6524      2.00000
    246      -2.6398      2.00000
    247      -2.6380      2.00000
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    475       9.2159      0.00000
    476       9.2303      0.00000
    477       9.2371      0.00000
    478       9.2456      0.00000
    479       9.2579      0.00000
    480       9.2764      0.00000
    481       9.2974      0.00000
    482       9.3202      0.00000
    483       9.3214      0.00000
    484       9.3474      0.00000
    485       9.3597      0.00000
    486       9.3601      0.00000
    487       9.3634      0.00000
    488       9.3875      0.00000
    489       9.3918      0.00000
    490       9.3983      0.00000
    491       9.4045      0.00000
    492       9.4081      0.00000
    493       9.4317      0.00000
    494       9.4407      0.00000
    495       9.4476      0.00000
    496       9.4488      0.00000
    497       9.4618      0.00000
    498       9.4744      0.00000
    499       9.4816      0.00000
    500       9.4877      0.00000
    501       9.4935      0.00000
    502       9.5002      0.00000
    503       9.5158      0.00000
    504       9.5498      0.00000
    505       9.5637      0.00000
    506       9.5765      0.00000
    507       9.5889      0.00000
    508       9.6118      0.00000
    509       9.6415      0.00000
    510       9.6555      0.00000
    511       9.6727      0.00000
    512       9.6920      0.00000
    513       9.7036      0.00000
    514       9.7128      0.00000
    515       9.7463      0.00000
    516       9.7493      0.00000
    517       9.7587      0.00000
    518       9.7896      0.00000
    519       9.8121      0.00000
    520       9.8370      0.00000
    521       9.8380      0.00000
    522       9.8717      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
 12.378 -15.077   0.025  -0.065  -0.043  -0.032   0.082   0.054
-15.077  18.384  -0.032   0.083   0.054   0.040  -0.104  -0.068
  0.025  -0.032  -8.571   0.027   0.020  10.314  -0.037  -0.027
 -0.065   0.083   0.027  -8.646  -0.053  -0.037  10.414   0.071
 -0.043   0.054   0.020  -0.053  -8.600  -0.027   0.071  10.353
 -0.032   0.040  10.314  -0.037  -0.027 -12.263   0.050   0.037
  0.082  -0.104  -0.037  10.414   0.071   0.050 -12.397  -0.095
  0.054  -0.068  -0.027   0.071  10.353   0.037  -0.095 -12.315
 total augmentation occupancy for first ion, spin component:           1
  2.916   0.520  -0.093   0.247   0.165  -0.040   0.109   0.072
  0.520   0.138  -0.088   0.231   0.152  -0.022   0.060   0.040
 -0.093  -0.088   2.211  -0.040  -0.044   0.264  -0.039  -0.031
  0.247   0.231  -0.040   2.374   0.110  -0.038   0.376   0.079
  0.165   0.152  -0.044   0.110   2.259  -0.031   0.079   0.305
 -0.040  -0.022   0.264  -0.038  -0.031   0.036  -0.012  -0.009
  0.109   0.060  -0.039   0.376   0.079  -0.012   0.069   0.024
  0.072   0.040  -0.031   0.079   0.305  -0.009   0.024   0.048


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


    CHARGE:  cpu time    0.04: real time    0.04
    FORLOC:  cpu time    0.01: real time    0.01
    FORNL :  cpu time    0.44: real time    0.44
    STRESS:  cpu time    1.33: real time    1.33
    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  3158.96112  3158.96112  3158.96112
  Ewald  -16837.31375-16853.36012-15851.18503    17.88844     2.93029   -75.22707
  Hartree  5620.34862  5609.83272  6060.29147     8.14617     1.78068   -19.88163
  E(xc)   -4053.18127 -4053.29231 -4048.54843     0.06034    -0.02735    -0.28152
  Local   -2045.63067 -2023.40108 -3390.31781   -24.68330    -6.57776    77.99468
  n-local -2180.34840 -2180.88384 -2195.76615    -0.09937     0.31336    -0.12324
  augment  1164.00406  1164.36254  1164.07240    -0.03308     0.09456     1.07540
  Kinetic 15126.43632 15134.00638 15056.81091    -0.74343     1.33726    17.57105
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total     -46.72398   -43.77458   -45.68153     0.53577    -0.14896     1.12766
  in kB     -45.69012   -42.80599   -44.67073     0.52392    -0.14566     1.10270
  external pressure =      -44.39 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
 -----------------------------------------------------------------------------------------------
   0.868E+02 0.227E+00 0.102E+03   -.104E+03 0.100E+02 -.129E+03   0.174E+02 -.103E+02 0.265E+02   -.566E-03 -.467E-05 0.251E-03
   0.839E+02 -.180E+01 0.924E+02   -.991E+02 0.131E+02 -.120E+03   0.152E+02 -.113E+02 0.277E+02   -.908E-04 0.529E-04 0.413E-04
   0.932E+02 0.653E+01 0.112E+03   -.111E+03 0.277E+01 -.139E+03   0.174E+02 -.930E+01 0.271E+02   -.474E-03 -.978E-04 0.945E-04
   -.932E+02 -.651E+01 -.112E+03   0.111E+03 -.280E+01 0.139E+03   -.174E+02 0.932E+01 -.271E+02   0.472E-03 0.863E-04 -.687E-04
   -.839E+02 0.181E+01 -.924E+02   0.991E+02 -.131E+02 0.120E+03   -.152E+02 0.113E+02 -.277E+02   0.951E-04 -.718E-04 0.400E-05
   -.868E+02 -.219E+00 -.102E+03   0.104E+03 -.101E+02 0.129E+03   -.174E+02 0.103E+02 -.265E+02   0.560E-03 -.183E-04 -.295E-03
   -.445E+02 0.751E+02 0.990E+02   0.445E+02 -.946E+02 -.126E+03   -.476E-01 0.195E+02 0.275E+02   -.188E-03 0.284E-03 0.222E-05
   -.400E+02 0.748E+02 0.921E+02   0.384E+02 -.941E+02 -.120E+03   0.164E+01 0.193E+02 0.275E+02   0.339E-04 0.126E-03 -.118E-03
   -.513E+02 0.788E+02 0.110E+03   0.526E+02 -.989E+02 -.137E+03   -.131E+01 0.201E+02 0.267E+02   -.185E-03 0.314E-03 0.534E-04
   0.513E+02 -.788E+02 -.110E+03   -.526E+02 0.989E+02 0.137E+03   0.129E+01 -.201E+02 -.267E+02   0.191E-03 -.307E-03 -.314E-04
   0.400E+02 -.748E+02 -.920E+02   -.384E+02 0.941E+02 0.120E+03   -.165E+01 -.193E+02 -.275E+02   -.235E-04 -.113E-03 0.163E-03
   0.445E+02 -.751E+02 -.990E+02   -.445E+02 0.945E+02 0.126E+03   0.363E-01 -.195E+02 -.275E+02   0.215E-03 -.276E-03 -.421E-04
   -.425E+02 -.772E+02 0.997E+02   0.596E+02 0.864E+02 -.127E+03   -.171E+02 -.921E+01 0.276E+02   -.752E-04 0.169E-03 -.147E-03
   -.434E+02 -.718E+02 0.934E+02   0.606E+02 0.797E+02 -.121E+03   -.172E+02 -.782E+01 0.279E+02   0.266E-04 -.404E-04 -.179E-03
   -.415E+02 -.840E+02 0.112E+03   0.584E+02 0.945E+02 -.139E+03   -.169E+02 -.105E+02 0.270E+02   0.614E-05 -.282E-03 -.105E-03
   0.415E+02 0.840E+02 -.111E+03   -.584E+02 -.944E+02 0.139E+03   0.169E+02 0.104E+02 -.270E+02   -.216E-04 0.285E-03 0.134E-03
   0.434E+02 0.718E+02 -.933E+02   -.606E+02 -.796E+02 0.121E+03   0.172E+02 0.781E+01 -.279E+02   -.510E-04 0.428E-04 0.226E-03
   0.425E+02 0.772E+02 -.997E+02   -.596E+02 -.864E+02 0.127E+03   0.172E+02 0.919E+01 -.276E+02   0.632E-04 -.158E-03 0.108E-03
   -.865E+02 -.189E+01 0.988E+02   0.103E+03 -.844E+01 -.126E+03   -.164E+02 0.103E+02 0.274E+02   0.228E-03 -.420E-03 0.355E-04
   -.105E+03 -.744E+01 0.105E+03   0.123E+03 -.107E+01 -.132E+03   -.186E+02 0.850E+01 0.265E+02   -.877E-04 -.131E-03 -.372E-06
   -.886E+02 -.515E+01 0.106E+03   0.105E+03 -.510E+01 -.133E+03   -.162E+02 0.102E+02 0.273E+02   -.298E-03 -.439E-03 -.494E-03
   0.886E+02 0.515E+01 -.106E+03   -.105E+03 0.509E+01 0.133E+03   0.162E+02 -.102E+02 -.273E+02   0.295E-03 0.411E-03 0.439E-03
   0.105E+03 0.746E+01 -.105E+03   -.124E+03 0.103E+01 0.132E+03   0.186E+02 -.849E+01 -.265E+02   0.818E-04 0.118E-03 0.696E-04
   0.865E+02 0.190E+01 -.989E+02   -.103E+03 0.843E+01 0.126E+03   0.164E+02 -.103E+02 -.275E+02   -.223E-03 0.409E-03 -.829E-04
   0.447E+02 -.756E+02 0.915E+02   -.433E+02 0.950E+02 -.119E+03   -.147E+01 -.193E+02 0.270E+02   -.205E-03 -.598E-05 0.110E-03
   0.592E+02 -.851E+02 0.106E+03   -.601E+02 0.105E+03 -.133E+03   0.948E+00 -.200E+02 0.268E+02   -.602E-04 0.298E-04 0.126E-03
   0.464E+02 -.784E+02 0.107E+03   -.470E+02 0.981E+02 -.134E+03   0.593E+00 -.197E+02 0.271E+02   -.157E-03 0.192E-03 -.253E-04
   -.464E+02 0.784E+02 -.107E+03   0.470E+02 -.982E+02 0.134E+03   -.603E+00 0.197E+02 -.271E+02   0.170E-03 -.175E-03 -.159E-04
   -.592E+02 0.851E+02 -.106E+03   0.601E+02 -.105E+03 0.133E+03   -.963E+00 0.200E+02 -.268E+02   0.768E-04 -.267E-04 -.568E-04
   -.447E+02 0.756E+02 -.915E+02   0.433E+02 -.950E+02 0.119E+03   0.146E+01 0.193E+02 -.270E+02   0.218E-03 0.194E-04 -.160E-03
   0.451E+02 0.759E+02 0.896E+02   -.628E+02 -.848E+02 -.116E+03   0.177E+02 0.888E+01 0.267E+02   0.422E-03 0.222E-03 0.524E-04
   0.462E+02 0.952E+02 0.105E+03   -.631E+02 -.107E+03 -.131E+03   0.170E+02 0.114E+02 0.264E+02   0.133E-03 0.863E-05 0.993E-04
   0.415E+02 0.810E+02 0.108E+03   -.583E+02 -.916E+02 -.135E+03   0.168E+02 0.106E+02 0.270E+02   0.342E-03 -.158E-03 -.196E-04
   -.415E+02 -.810E+02 -.108E+03   0.583E+02 0.917E+02 0.135E+03   -.168E+02 -.106E+02 -.270E+02   -.360E-03 0.160E-03 -.297E-04
   -.462E+02 -.952E+02 -.105E+03   0.631E+02 0.107E+03 0.131E+03   -.170E+02 -.114E+02 -.264E+02   -.146E-03 0.289E-05 -.321E-04
   -.451E+02 -.759E+02 -.896E+02   0.627E+02 0.848E+02 0.116E+03   -.177E+02 -.889E+01 -.267E+02   -.428E-03 -.217E-03 -.892E-04
   -.595E+02 -.285E+02 -.281E+01   0.847E+02 0.485E+02 0.292E+01   -.251E+02 -.200E+02 -.850E-01   0.136E-03 -.201E-04 0.501E-04
   -.642E+02 -.213E+02 -.584E+01   0.901E+02 0.401E+02 0.537E+01   -.259E+02 -.188E+02 0.469E+00   0.581E-04 0.645E-04 -.259E-04
   -.639E+02 -.271E+02 0.455E+01   0.896E+02 0.468E+02 -.410E+01   -.257E+02 -.197E+02 -.440E+00   0.247E-03 -.806E-04 0.430E-04
   0.640E+02 0.272E+02 -.457E+01   -.897E+02 -.468E+02 0.411E+01   0.257E+02 0.197E+02 0.440E+00   -.192E-03 0.138E-03 -.509E-04
   0.643E+02 0.214E+02 0.585E+01   -.902E+02 -.402E+02 -.538E+01   0.259E+02 0.188E+02 -.467E+00   -.971E-05 -.166E-04 0.820E-04
   0.596E+02 0.286E+02 0.280E+01   -.847E+02 -.486E+02 -.290E+01   0.251E+02 0.201E+02 0.858E-01   -.855E-04 0.791E-04 -.993E-04
   0.558E+02 -.451E+02 -.418E+01   -.856E+02 0.572E+02 0.438E+01   0.298E+02 -.121E+02 -.204E+00   0.180E-03 0.273E-04 -.178E-03
   0.506E+02 -.460E+02 -.934E+01   -.797E+02 0.589E+02 0.924E+01   0.291E+02 -.129E+02 0.105E+00   0.107E-03 -.740E-05 -.167E-03
   0.547E+02 -.394E+02 0.843E+01   -.845E+02 0.520E+02 -.816E+01   0.298E+02 -.126E+02 -.275E+00   -.545E-04 -.333E-03 -.249E-03
   -.548E+02 0.395E+02 -.843E+01   0.846E+02 -.520E+02 0.817E+01   -.298E+02 0.126E+02 0.272E+00   -.299E-04 0.362E-03 0.243E-03
   -.506E+02 0.461E+02 0.934E+01   0.798E+02 -.590E+02 -.923E+01   -.291E+02 0.129E+02 -.108E+00   -.178E-03 0.225E-04 0.224E-03
   -.559E+02 0.451E+02 0.419E+01   0.858E+02 -.573E+02 -.439E+01   -.299E+02 0.121E+02 0.207E+00   -.245E-03 -.106E-04 0.130E-03
   0.608E+01 0.667E+02 -.131E+01   -.255E+01 -.989E+02 0.135E+01   -.353E+01 0.321E+02 -.322E-01   0.166E-03 -.887E-04 0.272E-03
   0.127E+02 0.663E+02 -.502E+01   -.911E+01 -.980E+02 0.433E+01   -.359E+01 0.317E+02 0.693E+00   0.824E-04 -.798E-04 0.605E-04
   0.116E+02 0.688E+02 0.101E+02   -.771E+01 -.101E+03 -.103E+02   -.392E+01 0.320E+02 0.184E+00   -.143E-04 0.481E-04 0.393E-04
   -.116E+02 -.689E+02 -.100E+02   0.767E+01 0.101E+03 0.102E+02   0.392E+01 -.321E+02 -.182E+00   0.401E-04 -.134E-03 -.428E-04
   -.127E+02 -.664E+02 0.500E+01   0.906E+01 0.981E+02 -.432E+01   0.360E+01 -.317E+02 -.695E+00   -.648E-04 0.151E-04 -.677E-05
   -.605E+01 -.668E+02 0.130E+01   0.252E+01 0.990E+02 -.134E+01   0.353E+01 -.322E+02 0.343E-01   -.149E-03 0.163E-04 -.322E-03
   -.906E+02 0.147E+02 0.300E+01   0.119E+03 -.289E+00 -.395E+01   -.287E+02 -.144E+02 0.953E+00   -.370E-04 0.850E-04 -.336E-03
   -.873E+02 0.122E+02 -.141E+02   0.116E+03 0.248E+01 0.161E+02   -.286E+02 -.147E+02 -.200E+01   0.200E-04 0.116E-03 -.462E-04
   -.854E+02 0.119E+02 0.113E+02   0.114E+03 0.303E+01 -.121E+02   -.283E+02 -.149E+02 0.781E+00   -.265E-03 0.177E-03 -.407E-03
   0.853E+02 -.119E+02 -.113E+02   -.114E+03 -.301E+01 0.121E+02   0.283E+02 0.149E+02 -.775E+00   0.240E-03 -.203E-03 0.404E-03
   0.872E+02 -.122E+02 0.141E+02   -.116E+03 -.248E+01 -.161E+02   0.286E+02 0.147E+02 0.199E+01   -.314E-04 -.145E-03 0.904E-04
   0.906E+02 -.147E+02 -.303E+01   -.119E+03 0.295E+00 0.399E+01   0.287E+02 0.144E+02 -.956E+00   0.201E-04 -.114E-03 0.293E-03
   0.355E+02 -.737E+02 -.629E+01   -.628E+02 0.901E+02 0.675E+01   0.274E+02 -.164E+02 -.453E+00   0.167E-04 0.237E-03 0.335E-03
   0.336E+02 -.833E+02 -.928E+01   -.607E+02 0.101E+03 0.103E+02   0.270E+02 -.176E+02 -.106E+01   0.211E-04 0.572E-04 -.494E-04
   0.311E+02 -.795E+02 0.134E+02   -.583E+02 0.965E+02 -.146E+02   0.272E+02 -.170E+02 0.121E+01   0.143E-03 0.277E-03 0.417E-03
   -.311E+02 0.795E+02 -.134E+02   0.583E+02 -.965E+02 0.146E+02   -.272E+02 0.170E+02 -.120E+01   -.113E-03 -.282E-03 -.418E-03
   -.336E+02 0.832E+02 0.928E+01   0.606E+02 -.101E+03 -.103E+02   -.270E+02 0.176E+02 0.105E+01   0.149E-04 -.585E-04 0.974E-04
   -.355E+02 0.737E+02 0.632E+01   0.628E+02 -.901E+02 -.677E+01   -.274E+02 0.164E+02 0.456E+00   0.843E-05 -.229E-03 -.378E-03
   0.444E+02 0.653E+02 -.467E+01   -.449E+02 -.971E+02 0.538E+01   0.466E+00 0.318E+02 -.714E+00   -.275E-03 0.258E-03 -.153E-03
   0.539E+02 0.711E+02 -.148E+02   -.555E+02 -.103E+03 0.167E+02   0.162E+01 0.322E+02 -.185E+01   -.841E-04 0.921E-04 0.392E-04
   0.545E+02 0.688E+02 0.640E+01   -.558E+02 -.101E+03 -.662E+01   0.124E+01 0.322E+02 0.212E+00   -.655E-04 -.780E-04 -.184E-03
   -.545E+02 -.687E+02 -.639E+01   0.557E+02 0.101E+03 0.661E+01   -.122E+01 -.322E+02 -.211E+00   0.543E-04 0.110E-03 0.173E-03
   -.539E+02 -.711E+02 0.148E+02   0.555E+02 0.103E+03 -.166E+02   -.160E+01 -.322E+02 0.184E+01   0.621E-04 -.691E-04 0.811E-05
   -.444E+02 -.653E+02 0.465E+01   0.448E+02 0.970E+02 -.536E+01   -.453E+00 -.318E+02 0.715E+00   0.257E-03 -.227E-03 0.114E-03
   0.204E+02 0.148E+01 -.451E+02   -.327E+02 -.320E+01 0.763E+02   0.123E+02 0.174E+01 -.313E+02   0.190E-03 -.187E-03 -.343E-04
   0.165E-01 0.161E+00 -.485E+02   0.969E-01 -.225E+00 0.812E+02   -.114E+00 0.648E-01 -.326E+02   -.390E-04 -.180E-04 -.113E-03
   -.983E+00 -.725E+00 0.360E+02   0.166E+01 0.105E+01 -.684E+02   -.687E+00 -.329E+00 0.324E+02   0.234E-04 0.177E-04 0.258E-04
   0.969E+00 0.731E+00 -.360E+02   -.165E+01 -.105E+01 0.684E+02   0.685E+00 0.326E+00 -.324E+02   -.229E-04 -.173E-04 -.355E-04
   -.224E-01 -.140E+00 0.485E+02   -.889E-01 0.203E+00 -.812E+02   0.112E+00 -.640E-01 0.326E+02   0.388E-04 0.202E-04 0.157E-03
   -.205E+02 -.150E+01 0.450E+02   0.328E+02 0.321E+01 -.763E+02   -.123E+02 -.174E+01 0.313E+02   -.180E-03 0.181E-03 -.134E-04
   0.103E+03 0.507E+02 -.580E+01   -.101E+03 -.509E+02 0.613E+01   -.211E+01 0.188E+00 -.341E+00   0.180E-03 0.534E-03 0.683E-04
   0.111E+03 0.519E+02 -.248E+02   -.109E+03 -.529E+02 0.247E+02   -.189E+01 0.101E+01 0.107E+00   0.220E-03 0.700E-04 -.197E-04
   0.108E+03 0.475E+02 0.158E+02   -.106E+03 -.482E+02 -.156E+02   -.198E+01 0.681E+00 -.128E+00   0.111E-03 0.286E-04 0.116E-03
   -.108E+03 -.475E+02 -.158E+02   0.106E+03 0.482E+02 0.157E+02   0.199E+01 -.683E+00 0.129E+00   -.137E-03 -.417E-05 -.138E-03
   -.111E+03 -.519E+02 0.248E+02   0.109E+03 0.529E+02 -.247E+02   0.189E+01 -.101E+01 -.107E+00   -.247E-03 -.416E-04 0.109E-03
   -.103E+03 -.507E+02 0.580E+01   0.101E+03 0.509E+02 -.612E+01   0.211E+01 -.188E+00 0.341E+00   -.207E-03 -.501E-03 -.143E-03
   -.885E+02 0.680E+02 -.105E+02   0.880E+02 -.659E+02 0.104E+02   0.502E+00 -.209E+01 0.112E+00   0.750E-03 -.498E-03 -.253E-03
   -.988E+02 0.708E+02 -.249E+02   0.988E+02 -.687E+02 0.247E+02   0.331E-01 -.214E+01 0.161E+00   0.170E-03 -.253E-03 -.357E-04
   -.982E+02 0.643E+02 0.182E+02   0.978E+02 -.623E+02 -.181E+02   0.437E+00 -.198E+01 -.672E-01   -.504E-03 -.890E-04 0.194E-03
   0.982E+02 -.643E+02 -.182E+02   -.978E+02 0.623E+02 0.181E+02   -.437E+00 0.198E+01 0.680E-01   0.489E-03 0.474E-04 -.209E-03
   0.988E+02 -.708E+02 0.249E+02   -.988E+02 0.687E+02 -.247E+02   -.328E-01 0.215E+01 -.162E+00   -.190E-03 0.219E-03 0.126E-03
   0.885E+02 -.681E+02 0.105E+02   -.880E+02 0.659E+02 -.104E+02   -.503E+00 0.210E+01 -.114E+00   -.762E-03 0.452E-03 0.180E-03
   -.959E+01 -.110E+03 -.687E+01   0.819E+01 0.108E+03 0.725E+01   0.142E+01 0.146E+01 -.387E+00   -.488E-03 0.139E-03 0.213E-03
   -.102E+02 -.121E+03 -.249E+02   0.834E+01 0.120E+03 0.247E+02   0.184E+01 0.115E+01 0.223E+00   0.154E-04 -.214E-03 -.195E-03
   -.123E+02 -.116E+03 0.163E+02   0.107E+02 0.115E+03 -.162E+02   0.153E+01 0.136E+01 -.924E-01   -.245E-03 0.285E-03 -.487E-03
   0.122E+02 0.116E+03 -.163E+02   -.107E+02 -.115E+03 0.162E+02   -.153E+01 -.137E+01 0.917E-01   0.283E-03 -.272E-03 0.474E-03
   0.102E+02 0.121E+03 0.249E+02   -.835E+01 -.120E+03 -.247E+02   -.184E+01 -.116E+01 -.223E+00   0.200E-04 0.221E-03 0.291E-03
   0.957E+01 0.110E+03 0.685E+01   -.816E+01 -.108E+03 -.724E+01   -.142E+01 -.147E+01 0.389E+00   0.534E-03 -.143E-03 -.292E-03
   0.370E+01 -.153E+01 -.679E+02   -.367E+01 0.151E+01 0.679E+02   -.545E-01 0.604E-02 -.650E-01   -.142E-03 -.507E-03 -.562E-05
   0.252E+01 -.497E+00 -.313E+02   -.245E+01 0.393E+00 0.318E+02   -.721E-01 0.926E-01 -.485E+00   -.231E-03 -.106E-03 0.128E-03
   -.194E+01 -.491E+01 -.496E+02   0.185E+01 0.486E+01 0.498E+02   0.960E-01 0.271E-01 -.203E+00   -.938E-03 -.359E-03 0.298E-03
   -.252E+01 0.465E+00 0.314E+02   0.245E+01 -.362E+00 -.319E+02   0.723E-01 -.917E-01 0.482E+00   0.229E-03 0.107E-03 -.484E-04
   -.370E+01 0.156E+01 0.679E+02   0.367E+01 -.154E+01 -.680E+02   0.543E-01 -.647E-02 0.631E-01   0.139E-03 0.505E-03 0.735E-04
   0.192E+01 0.492E+01 0.497E+02   -.183E+01 -.487E+01 -.498E+02   -.948E-01 -.274E-01 0.199E+00   0.934E-03 0.364E-03 -.357E-03
   -.875E+01 -.534E+01 -.571E+02   0.857E+01 0.527E+01 0.574E+02   0.194E+00 0.100E+00 -.354E+00   -.642E-03 -.458E-03 0.142E-03
   0.236E+01 0.122E+01 -.492E+02   -.234E+01 -.122E+01 0.492E+02   -.290E-01 -.260E-02 0.374E-01   -.348E-03 -.690E-04 0.302E-04
   0.477E+01 0.229E+01 -.459E+02   -.464E+01 -.237E+01 0.460E+02   -.139E+00 0.747E-01 -.126E+00   -.643E-03 -.137E-03 -.413E-03
   -.478E+01 -.229E+01 0.458E+02   0.465E+01 0.236E+01 -.460E+02   0.139E+00 -.750E-01 0.128E+00   0.646E-03 0.146E-03 0.332E-03
   -.236E+01 -.123E+01 0.492E+02   0.233E+01 0.123E+01 -.492E+02   0.289E-01 0.283E-02 -.354E-01   0.349E-03 0.649E-04 0.667E-04
   0.880E+01 0.540E+01 0.570E+02   -.862E+01 -.532E+01 -.574E+02   -.195E+00 -.102E+00 0.358E+00   0.639E-03 0.457E-03 -.233E-03
   0.836E+01 0.412E+02 -.696E-02   -.919E+01 -.406E+02 0.106E+00   0.818E+00 -.620E+00 -.922E-01   -.353E-04 0.223E-04 0.458E-04
   0.868E+01 0.396E+02 -.759E+01   -.978E+01 -.388E+02 0.745E+01   0.112E+01 -.841E+00 0.132E+00   -.102E-04 0.285E-04 0.165E-05
   0.113E+02 0.410E+02 0.709E+01   -.124E+02 -.404E+02 -.693E+01   0.101E+01 -.618E+00 -.157E+00   -.750E-04 0.569E-04 -.688E-04
   -.113E+02 -.409E+02 -.708E+01   0.123E+02 0.403E+02 0.691E+01   -.101E+01 0.586E+00 0.155E+00   0.770E-04 -.674E-04 0.624E-04
   -.867E+01 -.395E+02 0.757E+01   0.977E+01 0.387E+02 -.744E+01   -.112E+01 0.817E+00 -.128E+00   0.125E-04 -.463E-04 0.399E-04
   -.836E+01 -.411E+02 0.268E-02   0.919E+01 0.405E+02 -.102E+00   -.814E+00 0.594E+00 0.884E-01   0.326E-04 -.408E-04 -.821E-04
   -.371E+02 -.103E+02 -.352E+01   0.371E+02 0.904E+01 0.342E+01   0.224E-02 0.128E+01 0.903E-01   0.273E-04 0.685E-04 0.198E-04
   -.402E+02 -.124E+02 -.620E+01   0.399E+02 0.110E+02 0.610E+01   0.216E+00 0.138E+01 0.112E+00   0.183E-04 0.402E-04 -.426E-04
   -.418E+02 -.131E+02 0.935E+01   0.417E+02 0.119E+02 -.930E+01   0.127E+00 0.121E+01 -.908E-01   0.500E-04 0.625E-04 -.820E-05
   0.417E+02 0.130E+02 -.936E+01   -.416E+02 -.118E+02 0.931E+01   -.103E+00 -.120E+01 0.914E-01   -.404E-04 -.540E-04 0.127E-05
   0.401E+02 0.123E+02 0.619E+01   -.399E+02 -.109E+02 -.609E+01   -.197E+00 -.137E+01 -.109E+00   -.330E-05 -.298E-04 0.857E-04
   0.370E+02 0.103E+02 0.352E+01   -.370E+02 -.899E+01 -.342E+01   0.148E-01 -.126E+01 -.896E-01   -.133E-04 -.564E-04 -.538E-04
   0.298E+02 -.301E+02 -.375E+01   -.286E+02 0.307E+02 0.360E+01   -.122E+01 -.628E+00 0.137E+00   -.496E-04 0.383E-04 0.554E-04
   0.302E+02 -.284E+02 -.788E+01   -.289E+02 0.289E+02 0.764E+01   -.134E+01 -.516E+00 0.227E+00   -.458E-04 0.785E-05 -.464E-04
   0.317E+02 -.293E+02 0.884E+01   -.306E+02 0.298E+02 -.878E+01   -.110E+01 -.469E+00 -.473E-01   -.463E-04 -.104E-03 -.200E-04
   -.316E+02 0.292E+02 -.884E+01   0.305E+02 -.297E+02 0.879E+01   0.107E+01 0.485E+00 0.501E-01   0.356E-04 0.107E-03 0.114E-04
   -.301E+02 0.283E+02 0.785E+01   0.288E+02 -.288E+02 -.762E+01   0.132E+01 0.525E+00 -.217E+00   0.286E-04 -.102E-05 0.885E-04
   -.297E+02 0.301E+02 0.375E+01   0.285E+02 -.307E+02 -.360E+01   0.120E+01 0.641E+00 -.138E+00   0.337E-04 -.303E-04 -.908E-04
   -.108E+01 -.305E+00 0.722E+02   0.126E+01 0.365E+00 -.801E+02   -.172E+00 -.579E-01 0.787E+01   -.841E-05 -.132E-04 0.107E-04
   -.607E-01 0.601E-01 -.707E+02   0.805E-01 -.679E-01 0.787E+02   -.228E-01 0.111E-01 -.790E+01   0.160E-04 0.213E-05 0.153E-04
   0.201E+02 0.245E+01 -.661E+02   -.230E+02 -.285E+01 0.733E+02   0.295E+01 0.411E+00 -.719E+01   0.661E-05 0.267E-05 -.135E-04
   -.200E+02 -.246E+01 0.662E+02   0.230E+02 0.285E+01 -.733E+02   -.294E+01 -.410E+00 0.719E+01   -.586E-05 -.369E-05 0.286E-05
   0.651E-01 -.592E-01 0.707E+02   -.854E-01 0.673E-01 -.787E+02   0.233E-01 -.114E-01 0.790E+01   -.159E-04 -.181E-05 -.131E-04
   0.109E+01 0.309E+00 -.722E+02   -.126E+01 -.369E+00 0.801E+02   0.173E+00 0.584E-01 -.787E+01   0.868E-05 0.129E-04 -.138E-04
 -----------------------------------------------------------------------------------------------
   0.617E-01 0.255E-02 -.787E-02   -.228E-12 -.396E-12 0.227E-12   -.613E-01 -.177E-02 0.864E-02   -.413E-04 -.142E-04 0.262E-05
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      2.83219      0.71094      0.49441        -0.023382     -0.019803     -0.037089
      2.95660      0.75072      7.35378        -0.012103     -0.000257     -0.012234
      2.83894      0.68458     14.30860        -0.017212     -0.008308      0.017089
      1.93845      7.58766      6.42605         0.015213      0.012346     -0.019543
      1.82126      7.52185     13.38081         0.009921      0.003635      0.006275
      1.94551      7.56157     20.23997         0.022943      0.022092      0.037250
      7.52571      2.13592      0.46388        -0.017838      0.009046      0.033019
      7.44392      2.16597      7.36739        -0.006367      0.008209     -0.002348
      7.57416      2.11476     14.32003        -0.008852      0.013977      0.004713
     -2.79653      6.15776      6.41462         0.006179     -0.017592     -0.008097
     -2.66629      6.10646     13.36724         0.004032     -0.011418     -0.002646
     -2.74835      6.13661     20.27074         0.016079     -0.012540     -0.036640
      3.94142      5.40331      0.45307        -0.002806      0.015379     -0.003247
      3.93743      5.34406      7.36203         0.004586      0.000928     -0.003200
      3.94029      5.45505     14.29982        -0.004693      0.001163     -0.018424
      0.83728      2.81727      6.43469         0.009065     -0.001027      0.014501
      0.84013      2.92829     13.37262         0.000686     -0.000223     -0.004018
      0.83585      2.86912     20.28151         0.006305     -0.016037      0.001076
      1.87912      7.55407      3.91868        -0.012615     -0.002853     -0.001424
      1.99581      7.63108     10.88788        -0.006881     -0.004448      0.005391
      1.86862      7.54683     17.73753        -0.019631     -0.006452     -0.010873
      2.90852      0.72534      2.99684         0.017620      0.009835      0.015623
      2.78184      0.64130      9.84659         0.006686      0.006396     -0.004513
      2.89850      0.71837     16.81596         0.010033      0.007479      0.005657
     -2.67716      6.10215      3.91866        -0.009317      0.009376     -0.010325
     -2.77437      6.16068     10.86954        -0.011037      0.004689     -0.017478
     -2.77075      6.16277     17.76522         0.000099      0.004733      0.029889
      7.54802      2.10987      2.96934        -0.001622     -0.008118     -0.026254
      7.55226      2.11175      9.86499         0.009151     -0.006526      0.018780
      7.45467      2.17030     16.81591         0.006372     -0.012874      0.014344
      0.81935      2.88767      3.93601         0.002670     -0.004075      0.006045
      0.82096      2.75475     10.87598        -0.004253     -0.006524     -0.005416
      0.82664      2.78411     17.77815         0.021073     -0.022838     -0.013170
      3.95072      5.48818      2.95639        -0.017006      0.023377      0.017419
      3.95671      5.51778      9.85855         0.006192      0.005648      0.005735
      3.95812      5.38467     16.79848         0.000651      0.003233     -0.004269
     -0.85845      4.04135      1.72955         0.002173     -0.023970      0.016601
     -0.83820      4.02050      8.62249        -0.015193     -0.008503     -0.000295
     -0.85004      4.04778     15.57000        -0.029359     -0.039701      0.018752
      5.62766      4.22475      5.16465         0.018314      0.030006     -0.018741
      5.61602      4.25197     12.11196         0.005266      0.000779      0.000421
      5.63590      4.23125     19.00496        -0.013090      0.013895     -0.016449
      1.70432      5.50799      1.72260         0.015917      0.001102     -0.005045
      1.71174      5.53695      8.63870         0.011031     -0.007898     -0.000025
      1.70927      5.50910     15.55849         0.022431     -0.011982     -0.007826
      3.06815      2.76341      5.17596        -0.005640      0.005595      0.007228
      3.06577      2.73540     12.09590         0.001845      0.003255     -0.000337
      3.07294      2.76457     19.01195        -0.001942     -0.005963      0.005543
     -0.88741      6.99128      1.72602         0.001411     -0.023118      0.006079
     -0.87116      6.98414      8.60892        -0.005393      0.008851      0.007461
     -0.85936      6.99825     15.55769         0.010602     -0.011551     -0.022008
      5.63696      1.27407      5.17696        -0.014143      0.028930      0.022122
      5.64882      1.28816     12.12556         0.003336      0.004519     -0.007618
      5.66500      1.28098     19.00846        -0.004655      0.039337     -0.005823
      5.03057      1.01049      1.68535         0.047688      0.028022      0.005885
      5.02491      1.01764      8.73346         0.009394     -0.003228     -0.003734
      5.02022      1.03900     15.51770         0.020333      0.015518      0.005730
     -0.24279      7.23332      5.21676        -0.014886     -0.007478     -0.005581
     -0.24725      7.25473     12.00120        -0.004260      0.007970      0.003488
     -0.25323      7.26199     19.04944        -0.044211     -0.023901     -0.005378
      6.14358      3.80195      1.74278         0.006602     -0.014318      0.001858
      6.15195      3.85324      8.69274         0.002585     -0.003590      0.007634
      6.14658      3.83884     15.49339        -0.014644      0.004283      0.003242
     -1.36890      4.43364      5.24116         0.005336     -0.002767     -0.003217
     -1.37415      4.41916     12.04193        -0.009304      0.005307     -0.007668
     -1.36621      4.47060     18.99172        -0.011259      0.013996     -0.001707
      3.17577      3.40928      1.76348        -0.004149      0.007309     -0.001345
      3.14355      3.40560      8.73259         0.003420     -0.001844     -0.002738
      3.15675      3.39182     15.52161        -0.013394     -0.011641     -0.006742
      1.62075      4.88064      5.21282         0.016020      0.003343      0.006705
      1.63416      4.86686     12.00210        -0.001511     -0.003373      0.002423
      1.60153      4.86320     18.97107         0.006080     -0.014840      0.001990
      0.05875     -0.00148      1.62571        -0.020431      0.024542     -0.027937
      9.54856      0.00307      8.26632        -0.000416      0.000612      0.018912
     -4.78455      8.26923     15.79351        -0.008033     -0.004644     -0.039830
      0.00978      0.00325      4.94119         0.008556      0.004387      0.040762
     -4.77090      8.26939     12.46817         0.000295     -0.000955     -0.021346
     -0.05764      0.00143     19.10883         0.020183     -0.024123      0.027900
      1.20769      2.14135      1.77950        -0.005453     -0.004051     -0.017910
      1.18574      2.04260      8.64782        -0.008830      0.007111      0.000706
      1.19076      2.07111     15.54396        -0.023438      0.014412      0.001399
      3.58679      6.20124      5.19058         0.020861     -0.012780     -0.001336
      3.59190      6.22981     12.08673         0.007473     -0.005780     -0.000594
      3.56967      6.13078     18.95494         0.004025      0.005434      0.017511
      7.18996     -0.00963      1.72668        -0.008403      0.009244      0.021018
      7.18751      0.00474      8.65085         0.010342      0.005040     -0.001075
      7.14787     -0.00056     15.54594         0.015459      0.022538     -0.027871
      2.40565      0.00064      5.18862        -0.015481     -0.025125      0.028126
     -2.40985      8.26769     12.08369        -0.010121     -0.006865      0.001214
      2.36334      0.00964     19.00802         0.008151     -0.011443     -0.021176
     -3.56366      6.15168      1.76078         0.016828     -0.029199     -0.003033
      5.95308      6.23178      8.64466         0.002482     -0.007360     -0.010133
     -3.57846      6.20283     15.53211         0.002182     -0.017829      0.028798
      8.35589      2.06968      5.20242         0.000462      0.018710     -0.028590
     -1.17542      2.04066     12.08993        -0.000719      0.008280      0.010579
     -1.21120      2.12084     18.97380        -0.014665      0.030545      0.002276
      0.02140      5.51477      6.92889        -0.026878     -0.018878     -0.006501
      0.01203      5.51635     13.81199        -0.005479     -0.011556      0.000173
     -0.00216      5.51433      0.01388         0.001899     -0.015027     -0.021097
      4.76557      2.75602      6.92260         0.005216      0.011634      0.001303
      4.75631      2.75771     13.80563         0.027078      0.018585      0.006760
      4.77949      2.75805     20.72070        -0.001913      0.015003      0.021070
      4.77161      2.71115      3.47275         0.008932      0.024093     -0.019328
      4.79779      2.76309     10.40386        -0.003204      0.005580     -0.002070
      4.79513      2.74992     17.27144        -0.014768      0.001325      0.012183
     -0.01771      5.52248      3.46310         0.015010     -0.001267     -0.012701
     -0.02012      5.50933     10.33070         0.003157     -0.005657      0.002009
      0.00596      5.56148     17.26185        -0.009039     -0.024182      0.017867
      3.66563      0.25174      1.72404        -0.011297     -0.022034      0.006656
      3.67068      0.24497      8.63683         0.016603     -0.016734     -0.003354
      3.66904      0.25510     15.55023        -0.013802     -0.020509      0.008393
      1.10840      8.01770      5.18442         0.016876     -0.012060     -0.010863
      1.10705      8.02769     12.09765        -0.017318     -0.004764      0.008051
      1.11176      8.02090     19.01052         0.013724     -0.001367     -0.010848
      7.50920      3.04106      1.72571        -0.010345     -0.005819     -0.004244
      7.49653      3.05985      8.63526         0.003314      0.003584      0.014077
      7.50301      3.06547     15.54657         0.028253      0.004195     -0.042958
     -2.72572      5.20683      5.18806        -0.004688      0.010555      0.042157
     -2.71900      5.21245     12.09927         0.015697      0.007108     -0.010821
     -2.73205      5.23132     19.00883         0.027630      0.021240      0.004436
      3.15968      4.97239      1.72345         0.002781     -0.021620     -0.018482
      3.15469      4.96557      8.64799        -0.014464      0.014967     -0.010615
      3.15458      4.95303     15.54155        -0.011199      0.027716      0.008518
      1.62325      3.31919      5.19286        -0.014611     -0.013493     -0.005728
      1.62319      3.30673     12.08653        -0.006372     -0.005938      0.017855
      1.61790      3.29989     19.01113        -0.024732      0.032869      0.015982
      0.03110      0.01082      3.96234        -0.000977      0.002151     -0.042646
     -4.76768      8.26770     13.44584        -0.003025      0.003267      0.020548
      9.12839     -0.05060     20.01408        -0.011683      0.013280     -0.004936
      0.42338      0.05048      0.71985         0.011613     -0.013526      0.005121
      9.54527      0.00479      7.28860         0.003016     -0.003304     -0.018331
     -4.80597      8.26159     16.77238         0.000991     -0.002093      0.041518
 -----------------------------------------------------------------------------------
    total drift:                                0.000384      0.000762      0.000773


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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -934.61841942 eV

  energy  without entropy=     -934.61841942  energy(sigma->0) =     -934.61841942
 
 d Force = 0.2125369E-03[-0.600E-04, 0.485E-03]  d Energy = 0.2430095E-03-0.305E-04
 d Force =-0.1490971E+00[-0.150E+00,-0.148E+00]  d Ewald  =-0.1490955E+00-0.158E-05


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


    POTLOK:  cpu time    0.05: real time    0.05


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


 stress matrix after NEB project (eV)
    -46.72398      0.53577      1.12766
      0.53577    -43.77458     -0.14896
      1.12766     -0.14896    -45.68153
  FORCES: max atom, RMS     0.055624    0.025733
  FORCE total and by dimension    0.295651    0.047688
  Stress total and by dimension   78.672153   46.723977


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


    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   :      61323.26 KBytes
  max/ min on nodes  :       5746.60       4783.77

    ORTHCH:  cpu time    0.24: real time    0.25
     LOOP+:  cpu time   14.60: real time   14.75


----------------------------------------- Iteration   42(   1)  ---------------------------------------


    POTLOK:  cpu time    0.03: real time    0.03
    SETDIJ:  cpu time    0.01: real time    0.01
     EDDAV:  cpu time    1.74: real time    1.75
       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    1.83: real time    1.83

 eigenvalue-minimisations  :  4176
 total energy-change (2. order) : 0.6153683E-03  (-0.8343122E-01)
 number of electron     863.9999990 magnetization 
 augmentation part      122.8595201 magnetization 

 Broyden mixing:
  rms(total) = 0.24580E-01    rms(broyden)= 0.24503E-01
  rms(prec ) = 0.24884E-01
  weight for this iteration     100.00

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      3158.96111844
  Ewald energy   TEWEN  =    -49542.02255459
  -Hartree energ DENC   =    -17290.07333293
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      3631.59596356
  PAW double counting   =    101759.91031483  -101756.15667916
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -8039.51891813
  atomic energy  EATOM  =     67142.68628395
  ---------------------------------------------------
  free energy    TOTEN  =      -934.61780404 eV

  energy without entropy =     -934.61780404  energy(sigma->0) =     -934.61780404


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




----------------------------------------- Iteration   42(   2)  ---------------------------------------


    POTLOK:  cpu time    0.04: real time    0.04
    SETDIJ:  cpu time    0.01: real time    0.01
    EDDIAG:  cpu time    0.34: real time    0.34
  RMM-DIIS:  cpu time    0.72: real time    0.73
    ORTHCH:  cpu time    0.12: real time    0.12
       DOS:  cpu time    0.00: real time    0.00
    CHARGE:  cpu time    0.04: real time    0.04
    MIXING:  cpu time    0.00: real time    0.00
    --------------------------------------------
      LOOP:  cpu time    1.27: real time    1.31

 eigenvalue-minimisations  :  4176
 total energy-change (2. order) :-0.1974068E-02  (-0.2262098E-02)
 number of electron     863.9999990 magnetization 
 augmentation part      122.8596081 magnetization 

 Broyden mixing:
  rms(total) = 0.83616E-02    rms(broyden)= 0.83318E-02
  rms(prec ) = 0.87804E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.0171
  1.0171

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      3158.96111844
  Ewald energy   TEWEN  =    -49542.02255459
  -Hartree energ DENC   =    -17289.94847748
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      3631.58786567
  PAW double counting   =    101756.04615368  -101752.29173499
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -8039.63843280
  atomic energy  EATOM  =     67142.68628395
  ---------------------------------------------------
  free energy    TOTEN  =      -934.61977811 eV

  energy without entropy =     -934.61977811  energy(sigma->0) =     -934.61977811


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




----------------------------------------- Iteration   42(   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  :  5040
 total energy-change (2. order) : 0.1685800E-03  (-0.7175960E-04)
 number of electron     863.9999990 magnetization 
 augmentation part      122.8595613 magnetization 

 Broyden mixing:
  rms(total) = 0.49887E-02    rms(broyden)= 0.49843E-02
  rms(prec ) = 0.52588E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.6271
  1.0375  2.2167

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      3158.96111844
  Ewald energy   TEWEN  =    -49542.02255459
  -Hartree energ DENC   =    -17289.93730472
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      3631.58765069
  PAW double counting   =    101754.60351795  -101750.84729724
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -8039.65102401
  atomic energy  EATOM  =     67142.68628395
  ---------------------------------------------------
  free energy    TOTEN  =      -934.61960953 eV

  energy without entropy =     -934.61960953  energy(sigma->0) =     -934.61960953


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




----------------------------------------- Iteration   42(   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  :  4375
 total energy-change (2. order) : 0.3897758E-04  (-0.3987706E-04)
 number of electron     863.9999990 magnetization 
 augmentation part      122.8593110 magnetization 

 Broyden mixing:
  rms(total) = 0.15819E-02    rms(broyden)= 0.15795E-02
  rms(prec ) = 0.16700E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.3465
  2.1852  0.9272  0.9272

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      3158.96111844
  Ewald energy   TEWEN  =    -49542.02255459
  -Hartree energ DENC   =    -17289.94493013
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      3631.58884883
  PAW double counting   =    101752.54237358  -101748.78383879
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -8039.64687183
  atomic energy  EATOM  =     67142.68628395
  ---------------------------------------------------
  free energy    TOTEN  =      -934.61957055 eV

  energy without entropy =     -934.61957055  energy(sigma->0) =     -934.61957055


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




----------------------------------------- Iteration   42(   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    1.12: real time    1.12
    ORTHCH:  cpu time    0.12: real time    0.12
       DOS:  cpu time    0.00: real time    0.00
    CHARGE:  cpu time    0.04: real time    0.04
    MIXING:  cpu time    0.00: real time    0.00
    --------------------------------------------
      LOOP:  cpu time    1.66: real time    1.67

 eigenvalue-minimisations  :  6202
 total energy-change (2. order) : 0.7743249E-05  (-0.2694176E-05)
 number of electron     863.9999990 magnetization 
 augmentation part      122.8593317 magnetization 

 Broyden mixing:
  rms(total) = 0.86313E-03    rms(broyden)= 0.86291E-03
  rms(prec ) = 0.90411E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.4238
  2.2795  0.8853  1.2652  1.2652

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      3158.96111844
  Ewald energy   TEWEN  =    -49542.02255459
  -Hartree energ DENC   =    -17289.93633800
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      3631.58819775
  PAW double counting   =    101752.31126937  -101748.55229460
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -8039.65524513
  atomic energy  EATOM  =     67142.68628395
  ---------------------------------------------------
  free energy    TOTEN  =      -934.61956281 eV

  energy without entropy =     -934.61956281  energy(sigma->0) =     -934.61956281


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




----------------------------------------- Iteration   42(   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    1.03: 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    1.57: real time    1.58

 eigenvalue-minimisations  :  5571
 total energy-change (2. order) :-0.4657049E-06  (-0.1693044E-05)
 number of electron     863.9999990 magnetization 
 augmentation part      122.8593859 magnetization 

 Broyden mixing:
  rms(total) = 0.37585E-03    rms(broyden)= 0.37539E-03
  rms(prec ) = 0.39993E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.4123
  2.3982  1.0791  1.0791  1.2525  1.2525

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      3158.96111844
  Ewald energy   TEWEN  =    -49542.02255459
  -Hartree energ DENC   =    -17289.93208499
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      3631.58783306
  PAW double counting   =    101751.88799394  -101748.12834049
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -8039.65981259
  atomic energy  EATOM  =     67142.68628395
  ---------------------------------------------------
  free energy    TOTEN  =      -934.61956327 eV

  energy without entropy =     -934.61956327  energy(sigma->0) =     -934.61956327


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




----------------------------------------- Iteration   42(   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    0.74: real time    0.74
    ORTHCH:  cpu time    0.12: real time    0.12
       DOS:  cpu time    0.00: real time    0.00
    --------------------------------------------
      LOOP:  cpu time    1.24: real time    1.25

 eigenvalue-minimisations  :  3750
 total energy-change (2. order) :-0.6279151E-07  (-0.5027074E-06)
 number of electron     863.9999990 magnetization 
 augmentation part      122.8593859 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      3158.96111844
  Ewald energy   TEWEN  =    -49542.02255459
  -Hartree energ DENC   =    -17289.93559390
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      3631.58809992
  PAW double counting   =    101751.84872046  -101748.08894939
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -8039.65668822
  atomic energy  EATOM  =     67142.68628395
  ---------------------------------------------------
  free energy    TOTEN  =      -934.61956333 eV

  energy without entropy =     -934.61956333  energy(sigma->0) =     -934.61956333


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




 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 -71.5229       2 -71.4748       3 -71.4999       4 -71.5003       5 -71.4758
       6 -71.5238       7 -71.5002       8 -71.4713       9 -71.4735      10 -71.4739
      11 -71.4723      12 -71.5009      13 -71.4844      14 -71.4467      15 -71.5014
      16 -71.5018      17 -71.4478      18 -71.4851      19 -71.4719      20 -71.4914
      21 -71.5108      22 -71.5096      23 -71.4909      24 -71.4711      25 -71.4807
      26 -71.4917      27 -71.5224      28 -71.5217      29 -71.4911      30 -71.4801
      31 -71.5135      32 -71.4878      33 -71.5058      34 -71.5050      35 -71.4874
      36 -71.5132      37 -71.7445      38 -71.7382      39 -71.6838      40 -71.6816
      41 -71.7366      42 -71.7427      43 -71.7300      44 -71.7306      45 -71.7118
      46 -71.7092      47 -71.7289      48 -71.7282      49 -71.7178      50 -71.7374
      51 -71.7139      52 -71.7113      53 -71.7357      54 -71.7160      55 -71.7027
      56 -71.7014      57 -71.7021      58 -71.7030      59 -71.7026      60 -71.7038
      61 -71.7375      62 -71.6973      63 -71.6769      64 -71.6780      65 -71.6986
      66 -71.7384      67 -71.7317      68 -71.6864      69 -71.6979      70 -71.6990
      71 -71.6874      72 -71.7331      73 -71.3358      74 -71.0891      75 -71.1491
      76 -71.1492      77 -71.0893      78 -71.3364      79 -44.6584      80 -44.5842
      81 -44.6186      82 -44.6184      83 -44.5841      84 -44.6586      85 -44.7232
      86 -44.6020      87 -44.6157      88 -44.6156      89 -44.6022      90 -44.7231
      91 -44.5949      92 -44.5935      93 -44.6228      94 -44.6224      95 -44.5935
      96 -44.5948      97 -44.7909      98 -44.9514      99 -44.8787     100 -44.9493
     101 -44.7894     102 -44.8773     103 -44.8376     104 -44.8661     105 -44.8982
     106 -44.8998     107 -44.8678     108 -44.8396     109 -86.5637     110 -86.5479
     111 -86.5423     112 -86.5422     113 -86.5481     114 -86.5640     115 -86.5714
     116 -86.5449     117 -86.5248     118 -86.5247     119 -86.5452     120 -86.5716
     121 -86.5591     122 -86.5362     123 -86.5486     124 -86.5483     125 -86.5364
     126 -86.5593     127 -35.7921     128 -35.7635     129 -36.2478     130 -36.2470
     131 -35.7636     132 -35.7922
 
 
 
 E-fermi :   2.0569     XC(G=0): -10.0062     alpha+bet :-11.5698


 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -36.0583      2.00000
      2     -36.0562      2.00000
      3     -36.0150      2.00000
      4     -36.0135      2.00000
      5     -35.9934      2.00000
      6     -35.9919      2.00000
      7     -35.9891      2.00000
      8     -35.9874      2.00000
      9     -35.9568      2.00000
     10     -35.9548      2.00000
     11     -35.9134      2.00000
     12     -35.9120      2.00000
     13     -35.8412      2.00000
     14     -35.8411      2.00000
     15     -35.7871      2.00000
     16     -35.7869      2.00000
     17     -35.7465      2.00000
     18     -35.7461      2.00000
     19     -35.7417      2.00000
     20     -35.7415      2.00000
     21     -35.7396      2.00000
     22     -35.7394      2.00000
     23     -35.7256      2.00000
     24     -35.7252      2.00000
     25     -35.7252      2.00000
     26     -35.7250      2.00000
     27     -35.7164      2.00000
     28     -35.7162      2.00000
     29     -35.7084      2.00000
     30     -35.7079      2.00000
     31     -18.3180      2.00000
     32     -18.2996      2.00000
     33     -18.2952      2.00000
     34     -18.2744      2.00000
     35     -18.2716      2.00000
     36     -18.2577      2.00000
     37     -18.2570      2.00000
     38     -18.2462      2.00000
     39     -18.2450      2.00000
     40     -18.2242      2.00000
     41     -18.2232      2.00000
     42     -18.1739      2.00000
     43     -18.1648      2.00000
     44     -18.1586      2.00000
     45     -18.1529      2.00000
     46     -18.1451      2.00000
     47     -18.0681      2.00000
     48     -18.0670      2.00000
     49     -17.5639      2.00000
     50     -17.4508      2.00000
     51     -17.4437      2.00000
     52     -17.3011      2.00000
     53     -17.2934      2.00000
     54     -17.2745      2.00000
     55     -17.2436      2.00000
     56     -17.2410      2.00000
     57     -17.2352      2.00000
     58     -17.2347      2.00000
     59     -17.2278      2.00000
     60     -17.2274      2.00000
     61     -17.2128      2.00000
     62     -17.1878      2.00000
     63     -17.1825      2.00000
     64     -17.1796      2.00000
     65     -17.1793      2.00000
     66     -17.1711      2.00000
     67     -17.1613      2.00000
     68     -17.1476      2.00000
     69     -17.1298      2.00000
     70     -17.1152      2.00000
     71     -17.1066      2.00000
     72     -17.1054      2.00000
     73     -17.0876      2.00000
     74     -17.0850      2.00000
     75     -17.0801      2.00000
     76     -17.0800      2.00000
     77     -17.0769      2.00000
     78     -17.0714      2.00000
     79     -17.0709      2.00000
     80     -17.0538      2.00000
     81     -17.0513      2.00000
     82     -17.0434      2.00000
     83     -17.0419      2.00000
     84     -17.0391      2.00000
     85     -17.0369      2.00000
     86     -17.0301      2.00000
     87     -17.0272      2.00000
     88     -17.0047      2.00000
     89     -16.9927      2.00000
     90     -16.9638      2.00000
     91     -16.9606      2.00000
     92     -16.9511      2.00000
     93     -16.9365      2.00000
     94     -16.9350      2.00000
     95     -16.9285      2.00000
     96     -16.9163      2.00000
     97     -16.9062      2.00000
     98     -16.8967      2.00000
     99     -16.8925      2.00000
    100     -16.8911      2.00000
    101     -16.8863      2.00000
    102     -16.8821      2.00000
    103     -16.8817      2.00000
    104     -16.8753      2.00000
    105     -16.8743      2.00000
    106     -16.8698      2.00000
    107     -16.8631      2.00000
    108     -16.8619      2.00000
    109     -16.8530      2.00000
    110     -16.8495      2.00000
    111     -16.8473      2.00000
    112     -16.8456      2.00000
    113     -16.8421      2.00000
    114     -16.8395      2.00000
    115     -16.8337      2.00000
    116     -16.8033      2.00000
    117     -16.8025      2.00000
    118     -16.7923      2.00000
    119     -16.7818      2.00000
    120     -16.7759      2.00000
    121     -16.7718      2.00000
    122     -16.7364      2.00000
    123     -16.7283      2.00000
    124     -16.7022      2.00000
    125     -16.6939      2.00000
    126     -16.6917      2.00000
    127     -16.6843      2.00000
    128     -16.6837      2.00000
    129     -16.6825      2.00000
    130     -16.6727      2.00000
    131     -16.6442      2.00000
    132     -16.6429      2.00000
    133     -16.6400      2.00000
    134     -16.6244      2.00000
    135     -16.6132      2.00000
    136     -16.6116      2.00000
    137     -16.5974      2.00000
    138     -16.5925      2.00000
    139     -15.5854      2.00000
    140     -15.4412      2.00000
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    359       0.4361      2.00000
    360       0.4579      2.00000
    361       0.4753      2.00000
    362       0.5016      2.00000
    363       0.5055      2.00000
    364       0.5065      2.00000
    365       0.5184      2.00000
    366       0.5603      2.00000
    367       0.8310      2.00000
    368       0.8676      2.00000
    369       0.9176      2.00000
    370       0.9266      2.00000
    371       0.9370      2.00000
    372       0.9574      2.00000
    373       0.9880      2.00000
    374       1.0254      2.00000
    375       1.0645      2.00000
    376       1.0672      2.00000
    377       1.0925      2.00000
    378       1.1002      2.00000
    379       1.1354      2.00000
    380       1.1418      2.00000
    381       1.1505      2.00000
    382       1.1591      2.00000
    383       1.1746      2.00000
    384       1.1887      2.00000
    385       1.1958      2.00000
    386       1.2169      2.00000
    387       1.2324      2.00000
    388       1.2330      2.00000
    389       1.2379      2.00000
    390       1.2426      2.00000
    391       1.2605      2.00000
    392       1.2677      2.00000
    393       1.2915      2.00000
    394       1.2999      2.00000
    395       1.3163      2.00000
    396       1.3177      2.00000
    397       1.3305      2.00000
    398       1.3421      2.00000
    399       1.3450      2.00000
    400       1.3624      2.00000
    401       1.3715      2.00000
    402       1.3897      2.00000
    403       1.4020      2.00000
    404       1.4155      2.00000
    405       1.4357      2.00000
    406       1.4456      2.00000
    407       1.4700      2.00000
    408       1.4714      2.00000
    409       1.4818      2.00000
    410       1.4823      2.00000
    411       1.5067      2.00000
    412       1.5216      2.00000
    413       1.5469      2.00000
    414       1.5514      2.00000
    415       1.5552      2.00000
    416       1.5692      2.00000
    417       1.5712      2.00000
    418       1.5863      2.00000
    419       1.5960      2.00000
    420       1.6040      2.00000
    421       1.6093      2.00000
    422       1.6338      2.00000
    423       1.6352      2.00000
    424       1.6660      2.00000
    425       1.6696      2.00000
    426       1.7429      2.00000
    427       1.7697      2.00000
    428       1.7818      2.00000
    429       1.7964      2.00000
    430       1.8013      2.00000
    431       1.8021      2.00000
    432       1.8193      2.00000
    433       7.6172      0.00000
    434       8.1097      0.00000
    435       8.1321      0.00000
    436       8.1743      0.00000
    437       8.1927      0.00000
    438       8.4149      0.00000
    439       8.4432      0.00000
    440       8.4526      0.00000
    441       8.4731      0.00000
    442       8.4783      0.00000
    443       8.5235      0.00000
    444       8.5505      0.00000
    445       8.5582      0.00000
    446       8.6030      0.00000
    447       8.6309      0.00000
    448       8.6518      0.00000
    449       8.6677      0.00000
    450       8.7587      0.00000
    451       8.7697      0.00000
    452       8.7919      0.00000
    453       8.8280      0.00000
    454       8.8439      0.00000
    455       8.8761      0.00000
    456       8.8773      0.00000
    457       8.8968      0.00000
    458       8.9026      0.00000
    459       8.9181      0.00000
    460       8.9235      0.00000
    461       8.9350      0.00000
    462       8.9768      0.00000
    463       8.9769      0.00000
    464       8.9888      0.00000
    465       9.0246      0.00000
    466       9.0791      0.00000
    467       9.0793      0.00000
    468       9.0915      0.00000
    469       9.1260      0.00000
    470       9.1442      0.00000
    471       9.1451      0.00000
    472       9.1632      0.00000
    473       9.1669      0.00000
    474       9.1789      0.00000
    475       9.2160      0.00000
    476       9.2308      0.00000
    477       9.2375      0.00000
    478       9.2457      0.00000
    479       9.2584      0.00000
    480       9.2767      0.00000
    481       9.2981      0.00000
    482       9.3206      0.00000
    483       9.3222      0.00000
    484       9.3477      0.00000
    485       9.3595      0.00000
    486       9.3597      0.00000
    487       9.3635      0.00000
    488       9.3870      0.00000
    489       9.3919      0.00000
    490       9.3985      0.00000
    491       9.4042      0.00000
    492       9.4080      0.00000
    493       9.4313      0.00000
    494       9.4408      0.00000
    495       9.4476      0.00000
    496       9.4479      0.00000
    497       9.4624      0.00000
    498       9.4744      0.00000
    499       9.4820      0.00000
    500       9.4867      0.00000
    501       9.4940      0.00000
    502       9.5000      0.00000
    503       9.5157      0.00000
    504       9.5497      0.00000
    505       9.5633      0.00000
    506       9.5765      0.00000
    507       9.5883      0.00000
    508       9.6120      0.00000
    509       9.6411      0.00000
    510       9.6549      0.00000
    511       9.6730      0.00000
    512       9.6915      0.00000
    513       9.7039      0.00000
    514       9.7120      0.00000
    515       9.7460      0.00000
    516       9.7495      0.00000
    517       9.7585      0.00000
    518       9.7894      0.00000
    519       9.8123      0.00000
    520       9.8374      0.00000
    521       9.8383      0.00000
    522       9.8720      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
 12.379 -15.077   0.025  -0.065  -0.043  -0.032   0.082   0.054
-15.077  18.385  -0.032   0.083   0.054   0.040  -0.104  -0.069
  0.025  -0.032  -8.572   0.027   0.020  10.315  -0.037  -0.027
 -0.065   0.083   0.027  -8.646  -0.053  -0.037  10.415   0.071
 -0.043   0.054   0.020  -0.053  -8.601  -0.027   0.071  10.354
 -0.032   0.040  10.315  -0.037  -0.027 -12.264   0.049   0.037
  0.082  -0.104  -0.037  10.415   0.071   0.049 -12.398  -0.095
  0.054  -0.069  -0.027   0.071  10.354   0.037  -0.095 -12.317
 total augmentation occupancy for first ion, spin component:           1
  2.915   0.520  -0.093   0.247   0.164  -0.040   0.108   0.072
  0.520   0.137  -0.088   0.231   0.152  -0.022   0.060   0.040
 -0.093  -0.088   2.210  -0.040  -0.044   0.264  -0.038  -0.031
  0.247   0.231  -0.040   2.373   0.110  -0.038   0.375   0.079
  0.164   0.152  -0.044   0.110   2.259  -0.031   0.079   0.305
 -0.040  -0.022   0.264  -0.038  -0.031   0.036  -0.012  -0.009
  0.108   0.060  -0.038   0.375   0.079  -0.012   0.069   0.024
  0.072   0.040  -0.031   0.079   0.305  -0.009   0.024   0.048


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


    CHARGE:  cpu time    0.04: real time    0.04
    FORLOC:  cpu time    0.01: real time    0.01
    FORNL :  cpu time    0.44: real time    0.44
    STRESS:  cpu time    1.33: real time    1.34
    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  3158.96112  3158.96112  3158.96112
  Ewald  -16838.30303-16852.29365-15851.89435    15.78238     5.00588   -73.88733
  Hartree  5620.15150  5610.00863  6059.77503     7.20090     2.58018   -19.20764
  E(xc)   -4053.16187 -4053.26742 -4048.52920     0.05740    -0.02600    -0.27899
  Local   -2044.43635 -2024.59416 -3389.21294   -21.70474    -9.29642    75.97822
  n-local -2180.37174 -2180.87431 -2195.67464    -0.13480     0.37740    -0.11530
  augment  1163.99312  1164.35953  1164.06145    -0.03519     0.08879     1.07127
  Kinetic 15126.38211 15133.92661 15056.63678    -0.68122     1.20529    17.44657
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total     -46.78514   -43.77364   -45.87675     0.48472    -0.06488     1.00681
  in kB     -45.74993   -42.80506   -44.86163     0.47399    -0.06344     0.98453
  external pressure =      -44.47 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
 -----------------------------------------------------------------------------------------------
   0.865E+02 0.279E+00 0.102E+03   -.104E+03 0.997E+01 -.128E+03   0.174E+02 -.103E+02 0.265E+02   -.153E-02 -.529E-03 -.393E-03
   0.839E+02 -.181E+01 0.923E+02   -.991E+02 0.131E+02 -.120E+03   0.152E+02 -.113E+02 0.277E+02   -.285E-03 -.205E-03 -.534E-04
   0.932E+02 0.652E+01 0.112E+03   -.111E+03 0.277E+01 -.139E+03   0.175E+02 -.929E+01 0.271E+02   -.851E-03 -.676E-03 0.325E-03
   -.932E+02 -.652E+01 -.112E+03   0.111E+03 -.277E+01 0.139E+03   -.175E+02 0.929E+01 -.271E+02   0.791E-03 0.669E-03 -.369E-03
   -.839E+02 0.181E+01 -.923E+02   0.991E+02 -.131E+02 0.120E+03   -.152E+02 0.113E+02 -.277E+02   0.205E-03 0.178E-03 0.732E-05
   -.865E+02 -.291E+00 -.102E+03   0.104E+03 -.995E+01 0.128E+03   -.174E+02 0.103E+02 -.265E+02   0.150E-02 0.453E-03 0.251E-03
   -.446E+02 0.751E+02 0.994E+02   0.446E+02 -.946E+02 -.127E+03   -.290E-01 0.195E+02 0.275E+02   -.901E-03 0.450E-03 0.587E-03
   -.400E+02 0.748E+02 0.920E+02   0.384E+02 -.941E+02 -.120E+03   0.165E+01 0.193E+02 0.275E+02   -.150E-03 0.418E-03 -.292E-04
   -.512E+02 0.789E+02 0.110E+03   0.525E+02 -.990E+02 -.137E+03   -.127E+01 0.202E+02 0.267E+02   -.659E-03 0.644E-03 0.179E-03
   0.512E+02 -.789E+02 -.110E+03   -.525E+02 0.990E+02 0.137E+03   0.127E+01 -.202E+02 -.267E+02   0.695E-03 -.703E-03 -.240E-03
   0.400E+02 -.748E+02 -.921E+02   -.384E+02 0.941E+02 0.120E+03   -.164E+01 -.193E+02 -.275E+02   0.202E-03 -.469E-03 -.150E-05
   0.446E+02 -.751E+02 -.995E+02   -.447E+02 0.946E+02 0.127E+03   0.349E-01 -.195E+02 -.275E+02   0.984E-03 -.498E-03 -.803E-03
   -.427E+02 -.771E+02 0.996E+02   0.598E+02 0.864E+02 -.127E+03   -.171E+02 -.924E+01 0.276E+02   -.191E-03 0.830E-03 -.599E-03
   -.434E+02 -.718E+02 0.933E+02   0.606E+02 0.796E+02 -.121E+03   -.172E+02 -.780E+01 0.279E+02   0.388E-03 -.127E-03 -.416E-04
   -.415E+02 -.840E+02 0.111E+03   0.584E+02 0.944E+02 -.138E+03   -.169E+02 -.104E+02 0.270E+02   -.620E-04 -.408E-03 -.564E-03
   0.415E+02 0.840E+02 -.111E+03   -.584E+02 -.945E+02 0.138E+03   0.169E+02 0.104E+02 -.271E+02   0.804E-04 0.475E-03 0.502E-03
   0.434E+02 0.718E+02 -.933E+02   -.606E+02 -.796E+02 0.121E+03   0.172E+02 0.781E+01 -.279E+02   -.355E-03 0.212E-03 -.397E-04
   0.427E+02 0.771E+02 -.996E+02   -.598E+02 -.864E+02 0.127E+03   0.171E+02 0.925E+01 -.276E+02   0.180E-03 -.744E-03 0.422E-03
   -.864E+02 -.205E+01 0.989E+02   0.103E+03 -.830E+01 -.126E+03   -.164E+02 0.104E+02 0.275E+02   -.624E-04 -.524E-03 -.516E-03
   -.105E+03 -.743E+01 0.105E+03   0.123E+03 -.107E+01 -.132E+03   -.186E+02 0.849E+01 0.265E+02   -.411E-03 -.126E-03 0.569E-04
   -.885E+02 -.512E+01 0.106E+03   0.105E+03 -.514E+01 -.133E+03   -.161E+02 0.103E+02 0.273E+02   -.119E-02 -.660E-03 -.671E-03
   0.885E+02 0.512E+01 -.106E+03   -.105E+03 0.514E+01 0.133E+03   0.161E+02 -.103E+02 -.273E+02   0.112E-02 0.645E-03 0.657E-03
   0.105E+03 0.744E+01 -.105E+03   -.123E+03 0.107E+01 0.132E+03   0.186E+02 -.850E+01 -.265E+02   0.369E-03 0.353E-04 0.206E-03
   0.864E+02 0.204E+01 -.989E+02   -.103E+03 0.832E+01 0.126E+03   0.164E+02 -.104E+02 -.275E+02   -.314E-06 0.527E-03 0.515E-03
   0.446E+02 -.757E+02 0.914E+02   -.432E+02 0.950E+02 -.118E+03   -.146E+01 -.193E+02 0.270E+02   -.304E-03 0.341E-03 -.402E-03
   0.592E+02 -.851E+02 0.106E+03   -.602E+02 0.105E+03 -.133E+03   0.971E+00 -.200E+02 0.268E+02   -.531E-04 0.159E-03 0.246E-04
   0.465E+02 -.786E+02 0.108E+03   -.472E+02 0.983E+02 -.135E+03   0.632E+00 -.198E+02 0.271E+02   -.105E-03 0.422E-03 0.128E-02
   -.466E+02 0.786E+02 -.108E+03   0.472E+02 -.983E+02 0.135E+03   -.625E+00 0.198E+02 -.271E+02   0.175E-03 -.467E-03 -.130E-02
   -.592E+02 0.851E+02 -.106E+03   0.602E+02 -.105E+03 0.133E+03   -.968E+00 0.200E+02 -.268E+02   0.144E-03 -.163E-03 0.246E-03
   -.446E+02 0.757E+02 -.913E+02   0.432E+02 -.950E+02 0.118E+03   0.147E+01 0.193E+02 -.270E+02   0.317E-03 -.399E-03 0.399E-03
   0.451E+02 0.760E+02 0.896E+02   -.627E+02 -.849E+02 -.116E+03   0.177E+02 0.889E+01 0.267E+02   0.678E-03 0.259E-03 -.279E-03
   0.461E+02 0.951E+02 0.105E+03   -.631E+02 -.107E+03 -.131E+03   0.169E+02 0.114E+02 0.264E+02   -.125E-04 -.104E-03 -.465E-04
   0.415E+02 0.808E+02 0.108E+03   -.582E+02 -.915E+02 -.135E+03   0.167E+02 0.107E+02 0.270E+02   0.671E-03 -.720E-03 0.303E-03
   -.415E+02 -.808E+02 -.108E+03   0.582E+02 0.915E+02 0.135E+03   -.167E+02 -.107E+02 -.270E+02   -.668E-03 0.808E-03 -.317E-03
   -.462E+02 -.951E+02 -.105E+03   0.631E+02 0.107E+03 0.131E+03   -.169E+02 -.114E+02 -.264E+02   -.414E-04 0.184E-03 0.296E-03
   -.451E+02 -.760E+02 -.896E+02   0.627E+02 0.848E+02 0.116E+03   -.177E+02 -.888E+01 -.267E+02   -.664E-03 -.210E-03 0.240E-03
   -.597E+02 -.285E+02 -.294E+01   0.848E+02 0.485E+02 0.307E+01   -.251E+02 -.200E+02 -.108E+00   -.914E-04 -.364E-03 -.102E-03
   -.644E+02 -.214E+02 -.597E+01   0.903E+02 0.402E+02 0.550E+01   -.259E+02 -.188E+02 0.469E+00   -.402E-03 0.301E-04 0.173E-03
   -.642E+02 -.274E+02 0.443E+01   0.900E+02 0.472E+02 -.393E+01   -.258E+02 -.197E+02 -.487E+00   -.486E-03 -.802E-03 0.474E-03
   0.642E+02 0.274E+02 -.444E+01   -.900E+02 -.471E+02 0.395E+01   0.258E+02 0.197E+02 0.484E+00   0.301E-03 0.682E-03 -.515E-03
   0.643E+02 0.213E+02 0.598E+01   -.902E+02 -.401E+02 -.552E+01   0.259E+02 0.188E+02 -.465E+00   0.262E-03 -.111E-03 0.242E-04
   0.596E+02 0.285E+02 0.293E+01   -.847E+02 -.485E+02 -.305E+01   0.251E+02 0.200E+02 0.109E+00   -.825E-04 0.234E-03 -.343E-04
   0.560E+02 -.451E+02 -.409E+01   -.858E+02 0.573E+02 0.428E+01   0.298E+02 -.121E+02 -.205E+00   0.236E-03 0.509E-03 -.952E-03
   0.508E+02 -.461E+02 -.923E+01   -.799E+02 0.590E+02 0.911E+01   0.292E+02 -.129E+02 0.115E+00   0.286E-03 -.260E-04 0.104E-03
   0.550E+02 -.395E+02 0.841E+01   -.848E+02 0.521E+02 -.816E+01   0.298E+02 -.126E+02 -.249E+00   0.311E-03 -.532E-03 -.459E-03
   -.549E+02 0.395E+02 -.841E+01   0.847E+02 -.521E+02 0.816E+01   -.298E+02 0.126E+02 0.247E+00   -.526E-04 0.421E-03 0.406E-03
   -.507E+02 0.461E+02 0.923E+01   0.799E+02 -.590E+02 -.912E+01   -.292E+02 0.129E+02 -.114E+00   -.122E-03 -.587E-04 0.861E-04
   -.559E+02 0.451E+02 0.409E+01   0.857E+02 -.572E+02 -.429E+01   -.298E+02 0.121E+02 0.206E+00   -.114E-04 -.589E-03 0.814E-03
   0.605E+01 0.665E+02 -.134E+01   -.250E+01 -.986E+02 0.141E+01   -.356E+01 0.321E+02 -.612E-01   0.320E-03 -.367E-03 0.210E-03
   0.126E+02 0.664E+02 -.497E+01   -.899E+01 -.981E+02 0.430E+01   -.359E+01 0.318E+02 0.679E+00   -.862E-04 0.238E-03 0.495E-03
   0.116E+02 0.688E+02 0.997E+01   -.761E+01 -.101E+03 -.102E+02   -.395E+01 0.320E+02 0.195E+00   0.887E-04 -.133E-04 0.752E-04
   -.116E+02 -.687E+02 -.995E+01   0.762E+01 0.101E+03 0.102E+02   0.395E+01 -.320E+02 -.195E+00   -.116E-03 0.286E-03 -.111E-03
   -.126E+02 -.663E+02 0.497E+01   0.900E+01 0.981E+02 -.430E+01   0.359E+01 -.317E+02 -.677E+00   0.766E-04 -.631E-04 -.302E-03
   -.606E+01 -.664E+02 0.133E+01   0.251E+01 0.986E+02 -.139E+01   0.355E+01 -.321E+02 0.602E-01   -.336E-03 0.615E-03 -.364E-03
   -.901E+02 0.150E+02 0.321E+01   0.119E+03 -.673E+00 -.419E+01   -.287E+02 -.143E+02 0.984E+00   0.116E-02 0.535E-03 -.945E-03
   -.873E+02 0.123E+02 -.140E+02   0.116E+03 0.247E+01 0.160E+02   -.286E+02 -.147E+02 -.200E+01   0.120E-03 0.441E-04 0.158E-03
   -.851E+02 0.120E+02 0.115E+02   0.113E+03 0.287E+01 -.123E+02   -.283E+02 -.149E+02 0.816E+00   0.268E-03 0.526E-03 -.484E-03
   0.852E+02 -.120E+02 -.114E+02   -.113E+03 -.286E+01 0.122E+02   0.283E+02 0.149E+02 -.814E+00   -.142E-03 -.439E-03 0.458E-03
   0.873E+02 -.122E+02 0.140E+02   -.116E+03 -.248E+01 -.160E+02   0.286E+02 0.147E+02 0.200E+01   0.125E-04 -.645E-04 -.204E-04
   0.901E+02 -.150E+02 -.325E+01   -.119E+03 0.684E+00 0.423E+01   0.287E+02 0.143E+02 -.991E+00   -.108E-02 -.558E-03 0.833E-03
   0.356E+02 -.739E+02 -.655E+01   -.630E+02 0.903E+02 0.704E+01   0.274E+02 -.164E+02 -.487E+00   0.405E-03 -.149E-03 0.286E-03
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 -----------------------------------------------------------------------------------------------
   0.435E-01 -.332E-02 0.171E-01   -.613E-12 0.477E-12 0.426E-13   -.435E-01 0.355E-02 -.163E-01   0.130E-03 0.116E-04 -.253E-03
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      2.83004      0.71004      0.49497        -0.004628     -0.028431     -0.010427
      2.95615      0.75056      7.35375        -0.001102     -0.008274      0.002078
      2.83711      0.68360     14.30904        -0.017550     -0.010240      0.017463
      1.94026      7.58871      6.42558         0.018503      0.008335     -0.015202
      1.82167      7.52207     13.38074         0.002152      0.005974      0.000653
      1.94766      7.56249     20.23940         0.005199      0.027023      0.011682
      7.52420      2.13691      0.46450        -0.014837     -0.003250      0.000111
      7.44378      2.16651      7.36717        -0.005262      0.010844      0.006435
      7.57287      2.11586     14.32017        -0.005232      0.001842     -0.018689
     -2.79529      6.15659      6.41442         0.006028     -0.000369      0.020131
     -2.66619      6.10586     13.36738         0.006352     -0.008763     -0.004080
     -2.74685      6.13557     20.27005         0.015713      0.004738      0.001947
      3.94147      5.40433      0.45229         0.004803      0.009938     -0.002184
      3.93792      5.34389      7.36176         0.003532      0.002493      0.000451
      3.94029      5.45440     14.29898        -0.005380      0.001203     -0.005811
      0.83735      2.81794      6.43548         0.003060     -0.000983      0.008359
      0.83973      2.92847     13.37276        -0.006404     -0.002678      0.002896
      0.83586      2.86809     20.28225        -0.006052     -0.009763      0.003309
      1.87910      7.55326      3.91844        -0.011825     -0.001657     -0.008451
      1.99523      7.63086     10.88779        -0.009178     -0.006310      0.005915
      1.86644      7.54555     17.73613        -0.019100     -0.007700     -0.000901
      2.91068      0.72667      2.99832         0.020477      0.005732     -0.002155
      2.78242      0.64155      9.84669         0.009294      0.005232     -0.005742
      2.89848      0.71926     16.81627         0.013401     -0.000677      0.004882
     -2.67783      6.10280      3.91850        -0.005896      0.002139      0.009338
     -2.77476      6.16108     10.86942        -0.007843      0.002346     -0.014448
     -2.77124      6.16389     17.76617         0.002387      0.013470      0.005758
      7.54849      2.10871      2.96846        -0.001589     -0.011965     -0.007597
      7.55262      2.11132      9.86514         0.008742     -0.001483      0.013866
      7.45530      2.16960     16.81611         0.006741     -0.000131     -0.011770
      0.82054      2.88807      3.93624        -0.008220     -0.007963      0.000263
      0.82101      2.75439     10.87596        -0.002649     -0.003220      0.004546
      0.82796      2.78309     17.77835         0.016130     -0.011220      0.004222
      3.94946      5.48920      2.95626        -0.017813      0.011316     -0.006484
      3.95667      5.51813      9.85858         0.001478      0.003516     -0.004817
      3.95700      5.38426     16.79829         0.006082      0.008309     -0.002169
     -0.85830      4.04070      1.73025         0.003218     -0.018209      0.013951
     -0.83854      4.02047      8.62275        -0.002175      0.002185      0.001996
     -0.85003      4.04690     15.57084         0.004698     -0.010410      0.012459
      5.62748      4.22549      5.16381         0.003429      0.016834     -0.012304
      5.61620      4.25187     12.11171         0.008702      0.003481     -0.001896
      5.63557      4.23175     19.00425         0.003259      0.024036     -0.013727
      1.70452      5.50860      1.72122         0.008153     -0.002033     -0.007697
      1.71216      5.53702      8.63817        -0.008809      0.000169     -0.001160
      1.70944      5.50816     15.55728        -0.006505      0.001317     -0.003159
      3.06825      2.76426      5.17718        -0.003689      0.002229      0.003224
      3.06556      2.73525     12.09642         0.000769      0.002591      0.001166
      3.07297      2.76388     19.01333        -0.016735      0.005035      0.007981
     -0.88696      6.99115      1.72711        -0.003734     -0.012449      0.002161
     -0.87106      6.98437      8.60937        -0.000569     -0.011909      0.004007
     -0.85926      6.99844     15.55772         0.009963     -0.016163     -0.016744
      5.63682      1.27415      5.17694        -0.007991      0.004289      0.016574
      5.64868      1.28815     12.12511         0.002279      0.004137     -0.004033
      5.66451      1.28137     19.00738         0.004841      0.003959     -0.002342
      5.03163      1.01101      1.68384        -0.000277      0.004068      0.004940
      5.02522      1.01773      8.73324         0.007713     -0.007079     -0.006164
      5.01972      1.03982     15.51638        -0.002072     -0.001512      0.009687
     -0.24221      7.23265      5.21810        -0.000758     -0.001163     -0.009697
     -0.24746      7.25472     12.00140        -0.010508      0.003934      0.006009
     -0.25422      7.26153     19.05094        -0.001459     -0.006914     -0.004806
      6.14380      3.80229      1.74426        -0.006995     -0.006444      0.001439
      6.15209      3.85323      8.69306         0.000388     -0.002876      0.010744
      6.14677      3.83998     15.49533         0.001130     -0.007949     -0.003157
     -1.36926      4.43252      5.23923         0.003231      0.006726      0.003414
     -1.37440      4.41919     12.04161         0.003333      0.002112     -0.010536
     -1.36650      4.47024     18.99024         0.010212      0.005971     -0.001699
      3.17556      3.40992      1.76247         0.001617     -0.006834     -0.003094
      3.14360      3.40566      8.73267         0.003249      0.007881     -0.004404
      3.15652      3.39110     15.52076        -0.011095      0.009616     -0.004099
      1.62103      4.88123      5.21367         0.009477     -0.004962      0.004484
      1.63413      4.86671     12.00202        -0.004744     -0.004728      0.004308
      1.60176      4.86243     18.97209        -0.003088      0.010772      0.002742
      0.05980     -0.00183      1.62508        -0.026709      0.027457     -0.018316
      9.54875      0.00307      8.26657         0.000069     -0.000795     -0.007994
     -4.78539      8.26901     15.79297        -0.007748     -0.005408      0.016820
      0.01063      0.00347      4.94175         0.008087      0.005077     -0.018356
     -4.77108      8.26938     12.46788        -0.000149      0.000661      0.009363
     -0.05867      0.00177     19.10946         0.025879     -0.027202      0.019542
      1.20790      2.14183      1.77965        -0.009337     -0.007044     -0.017218
      1.18594      2.04251      8.64793        -0.006494      0.005770      0.001390
      1.19023      2.07123     15.54436        -0.020099      0.014332      0.001076
      3.58728      6.20114      5.19018         0.021285     -0.015149     -0.000612
      3.59167      6.22991     12.08661         0.007789     -0.006293     -0.001579
      3.56944      6.13032     18.95479         0.010830      0.006201      0.017351
      7.19060     -0.00975      1.72629        -0.007791      0.008304      0.023329
      7.18789      0.00466      8.65111         0.010676      0.006304     -0.002612
      7.14716     -0.00006     15.54567         0.015151      0.024715     -0.027855
      2.40635      0.00010      5.18890        -0.014665     -0.023134      0.027983
     -2.41022      8.26774     12.08343        -0.010453     -0.004996      0.002437
      2.36270      0.00972     19.00840         0.007914     -0.006672     -0.023324
     -3.56378      6.15162      1.76086         0.016090     -0.030329     -0.000691
      5.95338      6.23150      8.64417        -0.001434     -0.006146     -0.006042
     -3.57884      6.20304     15.53206         0.001205     -0.018266      0.029010
      8.35631      2.06949      5.20247        -0.002446      0.017388     -0.028926
     -1.17570      2.04095     12.09042         0.000255      0.005470      0.005718
     -1.21104      2.12090     18.97371        -0.017248      0.030307      0.000578
      0.02015      5.51376      6.92892        -0.023067     -0.019287     -0.008950
      0.01127      5.51642     13.81197        -0.002781     -0.012149     -0.000390
     -0.00413      5.51394      0.01391         0.004853     -0.014971     -0.015556
      4.76633      2.75596      6.92264         0.002628      0.012096     -0.000302
      4.75757      2.75871     13.80560         0.023007      0.019233      0.008916
      4.78145      2.75844     20.72068        -0.004862      0.014806      0.015043
      4.77090      2.71036      3.47224         0.007893      0.024497     -0.012200
      4.79722      2.76293     10.40380        -0.004653      0.006579     -0.001777
      4.79411      2.74937     17.27138        -0.014521      0.004082      0.011124
     -0.01667      5.52304      3.46316         0.014460     -0.004134     -0.011061
     -0.01956      5.50948     10.33076         0.004650     -0.006663      0.002038
      0.00666      5.56226     17.26233        -0.008123     -0.024772      0.012940
      3.66544      0.25165      1.72428         0.017714      0.002945     -0.000300
      3.67114      0.24467      8.63685        -0.000122      0.014652     -0.011003
      3.66809      0.25505     15.55026         0.009841      0.003088      0.001845
      1.10941      8.01722      5.18434        -0.011824      0.014494     -0.000846
      1.10658      8.02765     12.09769        -0.000111     -0.001183      0.008275
      1.11200      8.02062     19.01021        -0.018860      0.011516      0.002600
      7.50875      3.04110      1.72618         0.005918     -0.001756      0.007751
      7.49664      3.05993      8.63567        -0.007604     -0.014725      0.006568
      7.50354      3.06589     15.54642        -0.026166     -0.014617      0.016002
     -2.72587      5.20665      5.18820         0.012736      0.006410     -0.015545
     -2.71880      5.21254     12.09892        -0.003824      0.007635     -0.008504
     -2.73132      5.23152     19.00836        -0.016495     -0.007073     -0.007963
      3.15970      4.97248      1.72213         0.001299      0.009696      0.010241
      3.15461      4.96593      8.64764         0.011545     -0.002268     -0.002456
      3.15424      4.95294     15.54107         0.009545     -0.008730     -0.008591
      1.62317      3.31952      5.19341         0.005543      0.000678      0.007743
      1.62293      3.30652     12.08698         0.000660     -0.003400     -0.000460
      1.61753      3.29998     19.01242         0.011510     -0.016201     -0.009239
      0.03168      0.01108      3.96160        -0.000959      0.000661      0.016351
     -4.76798      8.26788     13.44621        -0.002483      0.002535     -0.009283
      9.12598     -0.04895     20.01406        -0.013604      0.010253      0.002554
      0.42577      0.04884      0.71988         0.014194     -0.010348     -0.003642
      9.54557      0.00462      7.28828         0.002490     -0.002641      0.007960
     -4.80654      8.26133     16.77309         0.000947     -0.000569     -0.014898
 -----------------------------------------------------------------------------------
    total drift:                                0.000142      0.000240      0.000551


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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -934.61956333 eV

  energy  without entropy=     -934.61956333  energy(sigma->0) =     -934.61956333
 
 d Force = 0.1158191E-02[ 0.521E-03, 0.180E-02]  d Energy = 0.1143916E-02 0.143E-04
 d Force = 0.6322906E+00[ 0.630E+00, 0.635E+00]  d Ewald  = 0.6322888E+00 0.181E-05


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


    POTLOK:  cpu time    0.04: real time    0.04


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


 stress matrix after NEB project (eV)
    -46.78514      0.48472      1.00681
      0.48472    -43.77364     -0.06488
      1.00681     -0.06488    -45.87675
  FORCES: max atom, RMS     0.042459    0.018400
  FORCE total and by dimension    0.211395    0.030329
  Stress total and by dimension   78.817275   46.785143
 Conjugate gradient step on ions:
 trial-energy change:   -0.001144  1 .order   -0.001158   -0.001795   -0.000521
  (g-gl).g = 0.107E-02      g.g   = 0.169E-02  gl.gl    = 0.163E-02
 g(Force)  = 0.169E-02   g(Stress)= 0.000E+00 ortho     = 0.621E-04
 gamma     =   0.65533
 trial     =   1.03915
 opt step  =   1.51054  (harmonic =   1.46446) maximal distance =0.00348209
 next E    =  -934.619680   (d E  =  -0.00126)


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


    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   :      61321.82 KBytes
  max/ min on nodes  :       5746.22       4784.15

    ORTHCH:  cpu time    0.24: real time    0.25
     LOOP+:  cpu time   12.59: real time   12.69


----------------------------------------- Iteration   43(   1)  ---------------------------------------


    POTLOK:  cpu time    0.03: real time    0.03
    SETDIJ:  cpu time    0.01: real time    0.01
     EDDAV:  cpu time    1.76: real time    1.77
       DOS:  cpu time    0.00: real time    0.00
    CHARGE:  cpu time    0.04: real time    0.04
    MIXING:  cpu time    0.00: real time    0.00
    --------------------------------------------
      LOOP:  cpu time    1.85: real time    1.85

 eigenvalue-minimisations  :  4212
 total energy-change (2. order) : 0.2545621E-03  (-0.1718800E-01)
 number of electron     863.9999994 magnetization 
 augmentation part      122.8588122 magnetization 

 Broyden mixing:
  rms(total) = 0.11172E-01    rms(broyden)= 0.11137E-01
  rms(prec ) = 0.11312E-01
  weight for this iteration     100.00

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      3158.96111844
  Ewald energy   TEWEN  =    -49542.30777657
  -Hartree energ DENC   =    -17289.75703354
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      3631.58332265
  PAW double counting   =    101751.78768705  -101748.02768481
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -8039.54522587
  atomic energy  EATOM  =     67142.68628395
  ---------------------------------------------------
  free energy    TOTEN  =      -934.61930871 eV

  energy without entropy =     -934.61930871  energy(sigma->0) =     -934.61930871


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




----------------------------------------- Iteration   43(   2)  ---------------------------------------


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

 eigenvalue-minimisations  :  4176
 total energy-change (2. order) :-0.4126539E-03  (-0.4729206E-03)
 number of electron     863.9999994 magnetization 
 augmentation part      122.8588471 magnetization 

 Broyden mixing:
  rms(total) = 0.38001E-02    rms(broyden)= 0.37865E-02
  rms(prec ) = 0.39916E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.0159
  1.0159

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      3158.96111844
  Ewald energy   TEWEN  =    -49542.30777657
  -Hartree energ DENC   =    -17289.70358605
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      3631.57986230
  PAW double counting   =    101749.89173655  -101746.13106959
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -8039.59629038
  atomic energy  EATOM  =     67142.68628395
  ---------------------------------------------------
  free energy    TOTEN  =      -934.61972136 eV

  energy without entropy =     -934.61972136  energy(sigma->0) =     -934.61972136


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




----------------------------------------- Iteration   43(   3)  ---------------------------------------


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

 eigenvalue-minimisations  :  5116
 total energy-change (2. order) : 0.3756287E-04  (-0.1558358E-04)
 number of electron     863.9999994 magnetization 
 augmentation part      122.8588472 magnetization 

 Broyden mixing:
  rms(total) = 0.22727E-02    rms(broyden)= 0.22706E-02
  rms(prec ) = 0.23966E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.6267
  1.0378  2.2155

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      3158.96111844
  Ewald energy   TEWEN  =    -49542.30777657
  -Hartree energ DENC   =    -17289.69532759
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      3631.57954861
  PAW double counting   =    101749.29086684  -101745.52928599
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -8039.60511148
  atomic energy  EATOM  =     67142.68628395
  ---------------------------------------------------
  free energy    TOTEN  =      -934.61968380 eV

  energy without entropy =     -934.61968380  energy(sigma->0) =     -934.61968380


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




----------------------------------------- Iteration   43(   4)  ---------------------------------------


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

 eigenvalue-minimisations  :  4397
 total energy-change (2. order) : 0.7922237E-05  (-0.8553578E-05)
 number of electron     863.9999994 magnetization 
 augmentation part      122.8587581 magnetization 

 Broyden mixing:
  rms(total) = 0.72700E-03    rms(broyden)= 0.72595E-03
  rms(prec ) = 0.76768E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.3435
  2.1874  0.9215  0.9215

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      3158.96111844
  Ewald energy   TEWEN  =    -49542.30777657
  -Hartree energ DENC   =    -17289.69651407
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      3631.57994537
  PAW double counting   =    101748.45489935  -101744.69227028
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -8039.60536206
  atomic energy  EATOM  =     67142.68628395
  ---------------------------------------------------
  free energy    TOTEN  =      -934.61967588 eV

  energy without entropy =     -934.61967588  energy(sigma->0) =     -934.61967588


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




----------------------------------------- Iteration   43(   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    0.76: 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    0.05: real time    0.05
    MIXING:  cpu time    0.00: real time    0.00
    --------------------------------------------
      LOOP:  cpu time    1.31: real time    1.32

 eigenvalue-minimisations  :  4108
 total energy-change (2. order) : 0.1535256E-05  (-0.6309384E-06)
 number of electron     863.9999994 magnetization 
 augmentation part      122.8587638 magnetization 

 Broyden mixing:
  rms(total) = 0.40354E-03    rms(broyden)= 0.40346E-03
  rms(prec ) = 0.42362E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.4327
  2.2585  0.8946  1.2889  1.2889

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      3158.96111844
  Ewald energy   TEWEN  =    -49542.30777657
  -Hartree energ DENC   =    -17289.69333960
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      3631.57970386
  PAW double counting   =    101748.35566293  -101744.59289081
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -8039.60843654
  atomic energy  EATOM  =     67142.68628395
  ---------------------------------------------------
  free energy    TOTEN  =      -934.61967434 eV

  energy without entropy =     -934.61967434  energy(sigma->0) =     -934.61967434


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




----------------------------------------- Iteration   43(   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    0.72: real time    0.73
    ORTHCH:  cpu time    0.12: real time    0.12
       DOS:  cpu time    0.00: real time    0.00
    --------------------------------------------
      LOOP:  cpu time    1.23: real time    1.23

 eigenvalue-minimisations  :  3932
 total energy-change (2. order) :-0.2618472E-06  (-0.5690489E-06)
 number of electron     863.9999994 magnetization 
 augmentation part      122.8587638 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      3158.96111844
  Ewald energy   TEWEN  =    -49542.30777657
  -Hartree energ DENC   =    -17289.69146896
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      3631.57954380
  PAW double counting   =    101748.17153599  -101744.40851976
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -8039.61039149
  atomic energy  EATOM  =     67142.68628395
  ---------------------------------------------------
  free energy    TOTEN  =      -934.61967461 eV

  energy without entropy =     -934.61967461  energy(sigma->0) =     -934.61967461


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




 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 -71.5243       2 -71.4734       3 -71.4992       4 -71.5001       5 -71.4757
       6 -71.5259       7 -71.5003       8 -71.4700       9 -71.4758      10 -71.4765
      11 -71.4722      12 -71.5019      13 -71.4862      14 -71.4463      15 -71.5008
      16 -71.5019      17 -71.4489      18 -71.4875      19 -71.4736      20 -71.4907
      21 -71.5143      22 -71.5117      23 -71.4899      24 -71.4720      25 -71.4783
      26 -71.4923      27 -71.5229      28 -71.5211      29 -71.4911      30 -71.4772
      31 -71.5139      32 -71.4868      33 -71.5044      34 -71.5026      35 -71.4860
      36 -71.5132      37 -71.7441      38 -71.7393      39 -71.6863      40 -71.6811
      41 -71.7358      42 -71.7403      43 -71.7288      44 -71.7314      45 -71.7128
      46 -71.7071      47 -71.7277      48 -71.7248      49 -71.7200      50 -71.7391
      51 -71.7151      52 -71.7092      53 -71.7356      54 -71.7162      55 -71.7023
      56 -71.7014      57 -71.7001      58 -71.7022      59 -71.7040      60 -71.7047
      61 -71.7389      62 -71.6972      63 -71.6752      64 -71.6774      65 -71.6999
      66 -71.7411      67 -71.7332      68 -71.6845      69 -71.6953      70 -71.6977
      71 -71.6868      72 -71.7361      73 -71.3354      74 -71.0886      75 -71.1495
      76 -71.1493      77 -71.0892      78 -71.3362      79 -44.6588      80 -44.5830
      81 -44.6178      82 -44.6172      83 -44.5830      84 -44.6591      85 -44.7232
      86 -44.6016      87 -44.6157      88 -44.6149      89 -44.6019      90 -44.7231
      91 -44.5953      92 -44.5938      93 -44.6231      94 -44.6222      95 -44.5940
      96 -44.5951      97 -44.7915      98 -44.9528      99 -44.8803     100 -44.9481
     101 -44.7881     102 -44.8769     103 -44.8376     104 -44.8653     105 -44.8961
     106 -44.8996     107 -44.8689     108 -44.8422     109 -86.5665     110 -86.5478
     111 -86.5426     112 -86.5422     113 -86.5482     114 -86.5672     115 -86.5706
     116 -86.5447     117 -86.5245     118 -86.5241     119 -86.5453     120 -86.5711
     121 -86.5590     122 -86.5356     123 -86.5479     124 -86.5474     125 -86.5361
     126 -86.5594     127 -35.7854     128 -35.7598     129 -36.2478     130 -36.2470
     131 -35.7600     132 -35.7860
 
 
 
 E-fermi :   2.0568     XC(G=0): -10.0062     alpha+bet :-11.5698


 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -36.0596      2.00000
      2     -36.0550      2.00000
      3     -36.0151      2.00000
      4     -36.0116      2.00000
      5     -35.9948      2.00000
      6     -35.9914      2.00000
      7     -35.9902      2.00000
      8     -35.9866      2.00000
      9     -35.9593      2.00000
     10     -35.9548      2.00000
     11     -35.9140      2.00000
     12     -35.9107      2.00000
     13     -35.8413      2.00000
     14     -35.8412      2.00000
     15     -35.7877      2.00000
     16     -35.7873      2.00000
     17     -35.7468      2.00000
     18     -35.7459      2.00000
     19     -35.7412      2.00000
     20     -35.7405      2.00000
     21     -35.7394      2.00000
     22     -35.7387      2.00000
     23     -35.7256      2.00000
     24     -35.7255      2.00000
     25     -35.7253      2.00000
     26     -35.7246      2.00000
     27     -35.7168      2.00000
     28     -35.7166      2.00000
     29     -35.7073      2.00000
     30     -35.7068      2.00000
     31     -18.3182      2.00000
     32     -18.2995      2.00000
     33     -18.2954      2.00000
     34     -18.2753      2.00000
     35     -18.2712      2.00000
     36     -18.2573      2.00000
     37     -18.2572      2.00000
     38     -18.2458      2.00000
     39     -18.2448      2.00000
     40     -18.2241      2.00000
     41     -18.2230      2.00000
     42     -18.1738      2.00000
     43     -18.1653      2.00000
     44     -18.1579      2.00000
     45     -18.1524      2.00000
     46     -18.1451      2.00000
     47     -18.0683      2.00000
     48     -18.0664      2.00000
     49     -17.5639      2.00000
     50     -17.4509      2.00000
     51     -17.4436      2.00000
     52     -17.3013      2.00000
     53     -17.2936      2.00000
     54     -17.2742      2.00000
     55     -17.2436      2.00000
     56     -17.2411      2.00000
     57     -17.2352      2.00000
     58     -17.2348      2.00000
     59     -17.2279      2.00000
     60     -17.2273      2.00000
     61     -17.2130      2.00000
     62     -17.1877      2.00000
     63     -17.1826      2.00000
     64     -17.1798      2.00000
     65     -17.1794      2.00000
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    280      -0.9820      2.00000
    281      -0.9815      2.00000
    282      -0.9699      2.00000
    283      -0.9534      2.00000
    284      -0.8413      2.00000
    285      -0.8349      2.00000
    286      -0.8138      2.00000
    287      -0.7980      2.00000
    288      -0.7950      2.00000
    289      -0.7794      2.00000
    290      -0.7765      2.00000
    291      -0.7552      2.00000
    292      -0.6847      2.00000
    293      -0.6753      2.00000
    294      -0.6178      2.00000
    295      -0.6132      2.00000
    296      -0.5957      2.00000
    297      -0.5789      2.00000
    298      -0.5736      2.00000
    299      -0.5615      2.00000
    300      -0.5510      2.00000
    301      -0.5496      2.00000
    302      -0.5390      2.00000
    303      -0.5286      2.00000
    304      -0.4864      2.00000
    305      -0.4844      2.00000
    306      -0.4810      2.00000
    307      -0.4740      2.00000
    308      -0.4684      2.00000
    309      -0.4550      2.00000
    310      -0.4546      2.00000
    311      -0.4327      2.00000
    312      -0.4203      2.00000
    313      -0.4177      2.00000
    314      -0.3983      2.00000
    315      -0.3954      2.00000
    316      -0.3472      2.00000
    317      -0.3463      2.00000
    318      -0.3373      2.00000
    319      -0.3175      2.00000
    320      -0.3142      2.00000
    321      -0.3088      2.00000
    322      -0.2916      2.00000
    323      -0.2789      2.00000
    324      -0.2522      2.00000
    325      -0.2489      2.00000
    326      -0.2441      2.00000
    327      -0.2077      2.00000
    328      -0.1990      2.00000
    329      -0.1909      2.00000
    330      -0.1522      2.00000
    331      -0.1048      2.00000
    332      -0.0912      2.00000
    333      -0.0489      2.00000
    334      -0.0447      2.00000
    335      -0.0385      2.00000
    336      -0.0334      2.00000
    337       0.0239      2.00000
    338       0.0449      2.00000
    339       0.0627      2.00000
    340       0.0940      2.00000
    341       0.1117      2.00000
    342       0.1150      2.00000
    343       0.1514      2.00000
    344       0.1527      2.00000
    345       0.1653      2.00000
    346       0.1690      2.00000
    347       0.1736      2.00000
    348       0.1866      2.00000
    349       0.2066      2.00000
    350       0.2209      2.00000
    351       0.2242      2.00000
    352       0.2314      2.00000
    353       0.2759      2.00000
    354       0.3070      2.00000
    355       0.3171      2.00000
    356       0.3390      2.00000
    357       0.3407      2.00000
    358       0.4163      2.00000
    359       0.4364      2.00000
    360       0.4580      2.00000
    361       0.4752      2.00000
    362       0.5015      2.00000
    363       0.5056      2.00000
    364       0.5066      2.00000
    365       0.5186      2.00000
    366       0.5602      2.00000
    367       0.8313      2.00000
    368       0.8682      2.00000
    369       0.9179      2.00000
    370       0.9269      2.00000
    371       0.9374      2.00000
    372       0.9576      2.00000
    373       0.9878      2.00000
    374       1.0255      2.00000
    375       1.0647      2.00000
    376       1.0675      2.00000
    377       1.0926      2.00000
    378       1.1003      2.00000
    379       1.1355      2.00000
    380       1.1418      2.00000
    381       1.1506      2.00000
    382       1.1586      2.00000
    383       1.1748      2.00000
    384       1.1884      2.00000
    385       1.1952      2.00000
    386       1.2170      2.00000
    387       1.2324      2.00000
    388       1.2333      2.00000
    389       1.2381      2.00000
    390       1.2424      2.00000
    391       1.2606      2.00000
    392       1.2677      2.00000
    393       1.2915      2.00000
    394       1.2993      2.00000
    395       1.3160      2.00000
    396       1.3176      2.00000
    397       1.3299      2.00000
    398       1.3423      2.00000
    399       1.3449      2.00000
    400       1.3624      2.00000
    401       1.3713      2.00000
    402       1.3900      2.00000
    403       1.4019      2.00000
    404       1.4153      2.00000
    405       1.4356      2.00000
    406       1.4457      2.00000
    407       1.4698      2.00000
    408       1.4713      2.00000
    409       1.4816      2.00000
    410       1.4823      2.00000
    411       1.5067      2.00000
    412       1.5214      2.00000
    413       1.5469      2.00000
    414       1.5514      2.00000
    415       1.5551      2.00000
    416       1.5696      2.00000
    417       1.5713      2.00000
    418       1.5857      2.00000
    419       1.5962      2.00000
    420       1.6037      2.00000
    421       1.6095      2.00000
    422       1.6340      2.00000
    423       1.6356      2.00000
    424       1.6654      2.00000
    425       1.6697      2.00000
    426       1.7430      2.00000
    427       1.7690      2.00000
    428       1.7818      2.00000
    429       1.7966      2.00000
    430       1.8014      2.00000
    431       1.8017      2.00000
    432       1.8195      2.00000
    433       7.6172      0.00000
    434       8.1095      0.00000
    435       8.1330      0.00000
    436       8.1744      0.00000
    437       8.1915      0.00000
    438       8.4152      0.00000
    439       8.4428      0.00000
    440       8.4525      0.00000
    441       8.4730      0.00000
    442       8.4783      0.00000
    443       8.5232      0.00000
    444       8.5504      0.00000
    445       8.5584      0.00000
    446       8.6028      0.00000
    447       8.6308      0.00000
    448       8.6516      0.00000
    449       8.6674      0.00000
    450       8.7592      0.00000
    451       8.7697      0.00000
    452       8.7920      0.00000
    453       8.8282      0.00000
    454       8.8441      0.00000
    455       8.8761      0.00000
    456       8.8774      0.00000
    457       8.8965      0.00000
    458       8.9029      0.00000
    459       8.9182      0.00000
    460       8.9237      0.00000
    461       8.9350      0.00000
    462       8.9767      0.00000
    463       8.9770      0.00000
    464       8.9885      0.00000
    465       9.0247      0.00000
    466       9.0791      0.00000
    467       9.0792      0.00000
    468       9.0913      0.00000
    469       9.1258      0.00000
    470       9.1442      0.00000
    471       9.1453      0.00000
    472       9.1630      0.00000
    473       9.1668      0.00000
    474       9.1791      0.00000
    475       9.2160      0.00000
    476       9.2310      0.00000
    477       9.2377      0.00000
    478       9.2457      0.00000
    479       9.2586      0.00000
    480       9.2769      0.00000
    481       9.2984      0.00000
    482       9.3208      0.00000
    483       9.3225      0.00000
    484       9.3478      0.00000
    485       9.3593      0.00000
    486       9.3597      0.00000
    487       9.3636      0.00000
    488       9.3868      0.00000
    489       9.3919      0.00000
    490       9.3985      0.00000
    491       9.4041      0.00000
    492       9.4080      0.00000
    493       9.4311      0.00000
    494       9.4409      0.00000
    495       9.4475      0.00000
    496       9.4476      0.00000
    497       9.4627      0.00000
    498       9.4744      0.00000
    499       9.4822      0.00000
    500       9.4862      0.00000
    501       9.4942      0.00000
    502       9.4999      0.00000
    503       9.5157      0.00000
    504       9.5496      0.00000
    505       9.5631      0.00000
    506       9.5765      0.00000
    507       9.5880      0.00000
    508       9.6121      0.00000
    509       9.6409      0.00000
    510       9.6546      0.00000
    511       9.6732      0.00000
    512       9.6912      0.00000
    513       9.7040      0.00000
    514       9.7117      0.00000
    515       9.7458      0.00000
    516       9.7497      0.00000
    517       9.7584      0.00000
    518       9.7893      0.00000
    519       9.8124      0.00000
    520       9.8376      0.00000
    521       9.8384      0.00000
    522       9.8722      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
 12.379 -15.078   0.025  -0.065  -0.043  -0.032   0.082   0.054
-15.078  18.385  -0.032   0.083   0.054   0.040  -0.104  -0.069
  0.025  -0.032  -8.572   0.027   0.020  10.316  -0.037  -0.027
 -0.065   0.083   0.027  -8.647  -0.053  -0.037  10.415   0.071
 -0.043   0.054   0.020  -0.053  -8.602  -0.027   0.071  10.355
 -0.032   0.040  10.316  -0.037  -0.027 -12.265   0.049   0.037
  0.082  -0.104  -0.037  10.415   0.071   0.049 -12.398  -0.095
  0.054  -0.069  -0.027   0.071  10.355   0.037  -0.095 -12.318
 total augmentation occupancy for first ion, spin component:           1
  2.915   0.520  -0.093   0.246   0.164  -0.040   0.108   0.072
  0.520   0.137  -0.088   0.231   0.152  -0.022   0.060   0.040
 -0.093  -0.088   2.210  -0.040  -0.044   0.264  -0.038  -0.031
  0.246   0.231  -0.040   2.372   0.109  -0.038   0.375   0.079
  0.164   0.152  -0.044   0.109   2.259  -0.031   0.079   0.305
 -0.040  -0.022   0.264  -0.038  -0.031   0.036  -0.012  -0.009
  0.108   0.060  -0.038   0.375   0.079  -0.012   0.069   0.024
  0.072   0.040  -0.031   0.079   0.305  -0.009   0.024   0.048


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


    CHARGE:  cpu time    0.04: real time    0.05
    FORLOC:  cpu time    0.01: real time    0.01
    FORNL :  cpu time    0.44: real time    0.44
    STRESS:  cpu time    1.34: real time    1.34
    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  3158.96112  3158.96112  3158.96112
  Ewald  -16838.74849-16851.80769-15852.21996    14.83156     5.94459   -73.27655
  Hartree  5620.06404  5610.09036  6059.54028     6.77358     2.93899   -18.90030
  E(xc)   -4053.15294 -4053.25591 -4048.52031     0.05604    -0.02541    -0.27778
  Local   -2043.89910 -2025.13874 -3388.70709   -20.35907   -10.52176    75.05987
  n-local -2180.38275 -2180.87169 -2195.63353    -0.14974     0.40876    -0.11217
  augment  1163.98782  1164.35782  1164.05614    -0.03609     0.08616     1.06939
  Kinetic 15126.35842 15133.89301 15056.55926    -0.65295     1.14597    17.39068
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total     -46.81187   -43.77172   -45.96409     0.46333    -0.02270     0.95314
  in kB     -45.77607   -42.80319   -44.94704     0.45307    -0.02220     0.93205
  external pressure =      -44.51 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
 -----------------------------------------------------------------------------------------------
   0.864E+02 0.303E+00 0.102E+03   -.104E+03 0.993E+01 -.128E+03   0.174E+02 -.103E+02 0.265E+02   -.181E-03 -.287E-03 -.689E-04
   0.838E+02 -.181E+01 0.923E+02   -.991E+02 0.131E+02 -.120E+03   0.152E+02 -.113E+02 0.277E+02   -.352E-04 -.221E-03 0.231E-04
   0.932E+02 0.651E+01 0.112E+03   -.111E+03 0.277E+01 -.139E+03   0.175E+02 -.929E+01 0.271E+02   0.548E-04 -.329E-03 0.126E-03
   -.932E+02 -.652E+01 -.112E+03   0.111E+03 -.275E+01 0.139E+03   -.175E+02 0.928E+01 -.271E+02   -.105E-03 0.221E-03 -.111E-03
   -.839E+02 0.181E+01 -.923E+02   0.991E+02 -.131E+02 0.120E+03   -.152E+02 0.113E+02 -.277E+02   -.265E-04 0.947E-04 0.423E-04
   -.864E+02 -.324E+00 -.102E+03   0.104E+03 -.990E+01 0.128E+03   -.174E+02 0.103E+02 -.265E+02   0.121E-03 0.141E-03 -.269E-04
   -.447E+02 0.751E+02 0.996E+02   0.447E+02 -.946E+02 -.127E+03   -.211E-01 0.195E+02 0.275E+02   -.127E-03 -.225E-03 -.182E-03
   -.400E+02 0.748E+02 0.920E+02   0.384E+02 -.941E+02 -.120E+03   0.165E+01 0.193E+02 0.275E+02   -.527E-04 0.132E-03 -.551E-05
   -.512E+02 0.789E+02 0.110E+03   0.524E+02 -.991E+02 -.137E+03   -.125E+01 0.202E+02 0.267E+02   -.355E-04 -.660E-04 -.158E-03
   0.512E+02 -.789E+02 -.110E+03   -.525E+02 0.991E+02 0.137E+03   0.126E+01 -.202E+02 -.267E+02   0.164E-03 0.792E-04 0.174E-03
   0.400E+02 -.748E+02 -.921E+02   -.384E+02 0.941E+02 0.120E+03   -.163E+01 -.193E+02 -.275E+02   0.192E-03 -.120E-03 0.623E-04
   0.447E+02 -.751E+02 -.997E+02   -.447E+02 0.946E+02 0.127E+03   0.348E-01 -.195E+02 -.275E+02   0.270E-03 0.235E-03 0.848E-04
   -.427E+02 -.771E+02 0.995E+02   0.599E+02 0.864E+02 -.127E+03   -.171E+02 -.926E+01 0.276E+02   -.305E-03 0.102E-03 0.166E-03
   -.434E+02 -.718E+02 0.933E+02   0.606E+02 0.796E+02 -.121E+03   -.172E+02 -.779E+01 0.279E+02   0.163E-03 -.400E-04 0.185E-03
   -.415E+02 -.840E+02 0.111E+03   0.584E+02 0.944E+02 -.138E+03   -.169E+02 -.104E+02 0.270E+02   -.128E-03 -.109E-04 0.931E-04
   0.415E+02 0.840E+02 -.111E+03   -.584E+02 -.945E+02 0.138E+03   0.169E+02 0.104E+02 -.271E+02   0.497E-04 0.114E-03 -.784E-04
   0.434E+02 0.718E+02 -.933E+02   -.606E+02 -.796E+02 0.121E+03   0.172E+02 0.781E+01 -.279E+02   -.240E-03 0.155E-03 -.129E-03
   0.427E+02 0.771E+02 -.996E+02   -.599E+02 -.864E+02 0.127E+03   0.171E+02 0.927E+01 -.276E+02   0.223E-03 0.269E-04 -.259E-03
   -.864E+02 -.212E+01 0.989E+02   0.103E+03 -.824E+01 -.126E+03   -.164E+02 0.104E+02 0.275E+02   -.125E-03 0.155E-04 -.165E-03
   -.105E+03 -.743E+01 0.105E+03   0.123E+03 -.107E+01 -.132E+03   -.186E+02 0.849E+01 0.265E+02   -.126E-03 -.952E-04 0.595E-04
   -.884E+02 -.511E+01 0.106E+03   0.104E+03 -.516E+01 -.133E+03   -.161E+02 0.103E+02 0.273E+02   -.266E-03 -.175E-03 0.186E-03
   0.884E+02 0.510E+01 -.106E+03   -.104E+03 0.517E+01 0.133E+03   0.161E+02 -.103E+02 -.273E+02   0.205E-03 0.512E-04 -.266E-03
   0.105E+03 0.743E+01 -.105E+03   -.123E+03 0.109E+01 0.132E+03   0.186E+02 -.851E+01 -.265E+02   0.761E-04 -.465E-04 0.108E-03
   0.863E+02 0.211E+01 -.989E+02   -.103E+03 0.827E+01 0.126E+03   0.164E+02 -.104E+02 -.275E+02   0.803E-04 -.137E-03 0.900E-04
   0.446E+02 -.757E+02 0.913E+02   -.431E+02 0.950E+02 -.118E+03   -.145E+01 -.193E+02 0.270E+02   0.194E-04 0.807E-04 -.135E-03
   0.592E+02 -.851E+02 0.106E+03   -.602E+02 0.105E+03 -.133E+03   0.981E+00 -.200E+02 0.268E+02   0.134E-03 -.536E-04 0.832E-04
   0.466E+02 -.786E+02 0.108E+03   -.473E+02 0.984E+02 -.135E+03   0.651E+00 -.198E+02 0.271E+02   -.158E-04 0.491E-04 0.415E-03
   -.466E+02 0.786E+02 -.108E+03   0.473E+02 -.984E+02 0.135E+03   -.634E+00 0.198E+02 -.271E+02   0.154E-03 -.445E-04 -.486E-03
   -.592E+02 0.851E+02 -.106E+03   0.602E+02 -.105E+03 0.133E+03   -.970E+00 0.200E+02 -.268E+02   0.477E-05 0.808E-04 0.807E-04
   -.446E+02 0.757E+02 -.913E+02   0.431E+02 -.950E+02 0.118E+03   0.147E+01 0.193E+02 -.270E+02   0.988E-04 -.769E-04 0.618E-04
   0.451E+02 0.760E+02 0.896E+02   -.627E+02 -.849E+02 -.116E+03   0.176E+02 0.889E+01 0.267E+02   -.282E-04 -.983E-04 -.638E-03
   0.461E+02 0.951E+02 0.105E+03   -.631E+02 -.107E+03 -.131E+03   0.169E+02 0.114E+02 0.264E+02   -.112E-05 0.946E-04 0.721E-05
   0.415E+02 0.807E+02 0.108E+03   -.581E+02 -.914E+02 -.135E+03   0.167E+02 0.107E+02 0.270E+02   -.542E-04 -.926E-04 -.718E-04
   -.415E+02 -.807E+02 -.108E+03   0.581E+02 0.914E+02 0.135E+03   -.167E+02 -.107E+02 -.270E+02   -.305E-04 0.212E-03 -.183E-04
   -.462E+02 -.951E+02 -.105E+03   0.631E+02 0.107E+03 0.131E+03   -.169E+02 -.114E+02 -.264E+02   -.805E-04 0.172E-04 0.161E-03
   -.451E+02 -.760E+02 -.896E+02   0.627E+02 0.849E+02 0.116E+03   -.177E+02 -.887E+01 -.267E+02   -.489E-04 0.208E-03 0.570E-03
   -.597E+02 -.285E+02 -.300E+01   0.849E+02 0.485E+02 0.313E+01   -.252E+02 -.200E+02 -.119E+00   0.886E-04 0.869E-04 -.106E-03
   -.644E+02 -.214E+02 -.602E+01   0.903E+02 0.402E+02 0.556E+01   -.259E+02 -.188E+02 0.469E+00   -.128E-03 0.156E-03 0.147E-03
   -.644E+02 -.276E+02 0.437E+01   0.902E+02 0.473E+02 -.385E+01   -.258E+02 -.197E+02 -.508E+00   -.508E-04 -.375E-04 0.143E-03
   0.643E+02 0.275E+02 -.438E+01   -.901E+02 -.472E+02 0.387E+01   0.258E+02 0.197E+02 0.504E+00   0.109E-03 0.124E-03 -.177E-03
   0.643E+02 0.213E+02 0.604E+01   -.902E+02 -.401E+02 -.558E+01   0.259E+02 0.188E+02 -.465E+00   0.195E-03 -.605E-04 -.164E-04
   0.596E+02 0.285E+02 0.299E+01   -.848E+02 -.484E+02 -.312E+01   0.251E+02 0.200E+02 0.119E+00   -.202E-04 0.185E-04 0.780E-05
   0.561E+02 -.451E+02 -.404E+01   -.859E+02 0.573E+02 0.424E+01   0.298E+02 -.121E+02 -.206E+00   -.354E-04 0.891E-04 -.350E-03
   0.508E+02 -.462E+02 -.918E+01   -.800E+02 0.591E+02 0.906E+01   0.292E+02 -.129E+02 0.119E+00   -.139E-03 0.685E-04 0.247E-03
   0.551E+02 -.395E+02 0.840E+01   -.849E+02 0.521E+02 -.816E+01   0.298E+02 -.126E+02 -.237E+00   -.125E-03 0.167E-04 0.123E-03
   -.549E+02 0.395E+02 -.840E+01   0.848E+02 -.521E+02 0.816E+01   -.298E+02 0.126E+02 0.237E+00   0.263E-04 -.830E-05 -.153E-03
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 -----------------------------------------------------------------------------------------------
   0.356E-01 -.585E-02 0.284E-01   0.346E-12 0.253E-12 0.000E+00   -.341E-01 0.591E-02 -.281E-01   0.159E-04 0.346E-04 -.100E-03
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      2.82907      0.70964      0.49523         0.003480     -0.032488      0.001886
      2.95595      0.75049      7.35374         0.003867     -0.011941      0.008565
      2.83629      0.68316     14.30923        -0.017901     -0.011346      0.017716
      1.94107      7.58919      6.42537         0.020219      0.006754     -0.013497
      1.82185      7.52216     13.38070        -0.001389      0.007067     -0.001986
      1.94864      7.56291     20.23915        -0.002615      0.029447     -0.000173
      7.52352      2.13736      0.46478        -0.013822     -0.009047     -0.015353
      7.44371      2.16676      7.36707        -0.004733      0.012051      0.010327
      7.57229      2.11636     14.32023        -0.003856     -0.003577     -0.029481
     -2.79473      6.15606      6.41434         0.006249      0.007394      0.033167
     -2.66615      6.10559     13.36744         0.007420     -0.007563     -0.004565
     -2.74617      6.13510     20.26974         0.015924      0.012759      0.019947
      3.94150      5.40479      0.45195         0.007988      0.007546     -0.001458
      3.93814      5.34381      7.36164         0.003002      0.003110      0.002334
      3.94029      5.45410     14.29859        -0.005844      0.001035     -0.000016
      0.83738      2.81824      6.43583         0.000448     -0.000800      0.005523
      0.83954      2.92855     13.37282        -0.009543     -0.003803      0.005792
      0.83586      2.86762     20.28259        -0.011299     -0.007005      0.004050
      1.87909      7.55290      3.91833        -0.011653     -0.001094     -0.011430
      1.99497      7.63076     10.88775        -0.010290     -0.007170      0.006016
      1.86546      7.54497     17.73549        -0.019375     -0.008513      0.003670
      2.91165      0.72728      2.99899         0.022312      0.003946     -0.010079
      2.78268      0.64167      9.84674         0.010496      0.004692     -0.006182
      2.89846      0.71967     16.81640         0.014989     -0.004403      0.004298
     -2.67814      6.10309      3.91844        -0.004480     -0.001148      0.018275
     -2.77494      6.16126     10.86937        -0.006335      0.001171     -0.012872
     -2.77146      6.16440     17.76660         0.003544      0.017498     -0.005059
      7.54870      2.10818      2.96806        -0.001415     -0.013787      0.000595
      7.55278      2.11113      9.86521         0.008518      0.000771      0.011528
      7.45558      2.16928     16.81621         0.007094      0.005488     -0.023584
      0.82107      2.88825      3.93634        -0.013395     -0.009880     -0.002990
      0.82104      2.75423     10.87594        -0.001921     -0.001756      0.009077
      0.82856      2.78263     17.77844         0.013745     -0.006181      0.011923
      3.94889      5.48967      2.95620        -0.018271      0.006171     -0.017158
      3.95666      5.51828      9.85859        -0.000611      0.002616     -0.009541
      3.95649      5.38407     16.79820         0.008613      0.010750     -0.000703
     -0.85823      4.04041      1.73057         0.003739     -0.015622      0.012787
     -0.83870      4.02046      8.62287         0.003615      0.007077      0.003120
     -0.85002      4.04649     15.57122         0.020286      0.002975      0.009616
      5.62739      4.22583      5.16343        -0.003342      0.010970     -0.009545
      5.61628      4.25183     12.11159         0.010325      0.004659     -0.002970
      5.63542      4.23197     19.00393         0.010547      0.028587     -0.012570
      1.70461      5.50887      1.72059         0.004545     -0.003266     -0.009165
      1.71234      5.53705      8.63794        -0.017945      0.003999     -0.001681
      1.70951      5.50774     15.55673        -0.019735      0.007181     -0.001314
      3.06830      2.76464      5.17773        -0.002680      0.000771      0.001558
      3.06546      2.73518     12.09666         0.000411      0.002230      0.001909
      3.07298      2.76357     19.01395        -0.023329      0.009861      0.009334
     -0.88675      6.99109      1.72760        -0.006011     -0.007604      0.000467
     -0.87101      6.98448      8.60957         0.001566     -0.021310      0.002509
     -0.85922      6.99852     15.55773         0.009695     -0.018344     -0.014237
      5.63676      1.27419      5.17693        -0.005224     -0.006732      0.013982
      5.64862      1.28814     12.12490         0.001772      0.003869     -0.002464
      5.66428      1.28155     19.00689         0.009141     -0.012138     -0.000834
      5.03210      1.01125      1.68315        -0.022093     -0.006894      0.004291
      5.02536      1.01776      8.73314         0.006798     -0.008885     -0.007210
      5.01950      1.04019     15.51578        -0.012033     -0.008976      0.011215
     -0.24195      7.23234      5.21870         0.005450      0.001446     -0.011385
     -0.24756      7.25472     12.00150        -0.013233      0.002157      0.007202
     -0.25467      7.26132     19.05161         0.017981      0.000821     -0.004428
      6.14389      3.80245      1.74494        -0.012789     -0.002966      0.001431
      6.15215      3.85323      8.69320        -0.000581     -0.002490      0.012156
      6.14686      3.84049     15.49621         0.008607     -0.013333     -0.005806
     -1.36942      4.43201      5.23835         0.002002      0.010923      0.006377
     -1.37451      4.41921     12.04147         0.009050      0.000639     -0.011892
     -1.36663      4.47008     18.98956         0.019721      0.002410     -0.001930
      3.17547      3.41020      1.76202         0.004125     -0.013609     -0.004030
      3.14363      3.40569      8.73270         0.003188      0.012205     -0.005059
      3.15641      3.39078     15.52037        -0.010047      0.019426     -0.003047
      1.62116      4.88150      5.21406         0.006395     -0.008893      0.003598
      1.63411      4.86664     12.00198        -0.006230     -0.005206      0.005200
      1.60187      4.86208     18.97255        -0.007331      0.022817      0.003166
      0.06028     -0.00199      1.62479        -0.029324      0.028490     -0.013987
      9.54884      0.00307      8.26668         0.000324     -0.001449     -0.020247
     -4.78577      8.26892     15.79272        -0.007817     -0.005820      0.042443
      0.01102      0.00357      4.94200         0.008013      0.005431     -0.045158
     -4.77117      8.26938     12.46775        -0.000409      0.001425      0.023348
     -0.05913      0.00193     19.10975         0.028131     -0.028354      0.015656
      1.20799      2.14206      1.77972        -0.011028     -0.008420     -0.016694
      1.18603      2.04247      8.64798        -0.005450      0.005172      0.001728
      1.18999      2.07129     15.54453        -0.018774      0.014263      0.000897
      3.58750      6.20110      5.19000         0.021552     -0.016120     -0.000265
      3.59156      6.22996     12.08656         0.007898     -0.006429     -0.002029
      3.56934      6.13011     18.95473         0.013770      0.006632      0.017069
      7.19089     -0.00980      1.72612        -0.007506      0.007862      0.024360
      7.18806      0.00462      8.65123         0.010818      0.006853     -0.003302
      7.14684      0.00017     15.54555         0.015079      0.025694     -0.027873
      2.40667     -0.00015      5.18902        -0.014349     -0.022329      0.027935
     -2.41039      8.26777     12.08332        -0.010586     -0.004160      0.002973
      2.36241      0.00976     19.00858         0.007803     -0.004525     -0.024246
     -3.56384      6.15159      1.76090         0.015858     -0.030828      0.000221
      5.95352      6.23137      8.64395        -0.003115     -0.005529     -0.004232
     -3.57901      6.20314     15.53204         0.000773     -0.018368      0.029167
      8.35650      2.06941      5.20250        -0.003741      0.016799     -0.029118
     -1.17583      2.04109     12.09064         0.000625      0.004224      0.003644
     -1.21097      2.12093     18.97367        -0.018456      0.030214     -0.000054
      0.01958      5.51330      6.92894        -0.021551     -0.019500     -0.009850
      0.01092      5.51645     13.81196        -0.001650     -0.012345     -0.000510
     -0.00502      5.51376      0.01392         0.005863     -0.014960     -0.012995
      4.76667      2.75593      6.92266         0.001585      0.012281     -0.001008
      4.75814      2.75917     13.80558         0.021308      0.019608      0.009789
      4.78234      2.75862     20.72067        -0.006029      0.014738      0.012265
      4.77058      2.71000      3.47201         0.007356      0.024681     -0.008907
      4.79697      2.76287     10.40377        -0.005345      0.007015     -0.001678
      4.79364      2.74913     17.27136        -0.014525      0.005290      0.010660
     -0.01620      5.52329      3.46319         0.014274     -0.005411     -0.010334
     -0.01931      5.50954     10.33079         0.005387     -0.007077      0.002009
      0.00698      5.56261     17.26255        -0.007626     -0.025037      0.010648
      3.66535      0.25161      1.72439         0.030648      0.014171     -0.003433
      3.67135      0.24453      8.63687        -0.007898      0.028874     -0.014416
      3.66766      0.25503     15.55028         0.020872      0.013779     -0.001158
      1.10986      8.01699      5.18431        -0.024763      0.026494      0.003832
      1.10637      8.02763     12.09771         0.008019      0.000360      0.008663
      1.11211      8.02049     19.01007        -0.033416      0.017404      0.008732
      7.50855      3.04112      1.72640         0.013318      0.000059      0.013407
      7.49669      3.05997      8.63585        -0.012559     -0.022927      0.003192
      7.50378      3.06608     15.54635        -0.050806     -0.023153      0.042526
     -2.72594      5.20656      5.18827         0.020729      0.004616     -0.041690
     -2.71871      5.21258     12.09876        -0.012749      0.007875     -0.007420
     -2.73099      5.23161     19.00815        -0.036414     -0.019902     -0.013694
      3.15971      4.97252      1.72153         0.000610      0.023840      0.023610
      3.15457      4.96609      8.64748         0.023327     -0.010088      0.001260
      3.15408      4.95290     15.54084         0.019056     -0.025127     -0.016314
      1.62313      3.31967      5.19365         0.014793      0.006850      0.013562
      1.62282      3.30643     12.08719         0.003882     -0.002210     -0.008860
      1.61736      3.30001     19.01301         0.027842     -0.038381     -0.021056
      0.03194      0.01120      3.96126        -0.000941     -0.000033      0.042907
     -4.76812      8.26796     13.44637        -0.002243      0.002205     -0.022763
      9.12489     -0.04820     20.01405        -0.014483      0.008878      0.005891
      0.42686      0.04810      0.71990         0.015358     -0.008901     -0.007552
      9.54570      0.00454      7.28813         0.002251     -0.002339      0.019849
     -4.80680      8.26121     16.77341         0.000921      0.000129     -0.040317
 -----------------------------------------------------------------------------------
    total drift:                                0.001435      0.000095      0.000174


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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -934.61967461 eV

  energy  without entropy=     -934.61967461  energy(sigma->0) =     -934.61967461
 
 d Force = 0.1086752E-03[-0.191E-04, 0.236E-03]  d Energy = 0.1112706E-03-0.260E-05
 d Force = 0.2852251E+00[ 0.285E+00, 0.286E+00]  d Ewald  = 0.2852220E+00 0.315E-05


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


    POTLOK:  cpu time    0.04: real time    0.04


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


 stress matrix after NEB project (eV)
    -46.81187      0.46333      0.95314
      0.46333    -43.77172     -0.02270
      0.95314     -0.02270    -45.96409
  FORCES: max atom, RMS     0.070184    0.024339
  FORCE total and by dimension    0.279629    0.050806
  Stress total and by dimension   78.881301   46.811874


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


    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   :      61315.96 KBytes
  max/ min on nodes  :       5745.16       4783.08

    ORTHCH:  cpu time    0.25: real time    0.25
     LOOP+:  cpu time   10.72: real time   10.77


----------------------------------------- Iteration   44(   1)  ---------------------------------------


    POTLOK:  cpu time    0.03: real time    0.03
    SETDIJ:  cpu time    0.01: real time    0.01
     EDDAV:  cpu time    1.74: real time    1.75
       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    1.82: real time    1.83

 eigenvalue-minimisations  :  4176
 total energy-change (2. order) : 0.7587345E-03  (-0.9740735E-01)
 number of electron     864.0000003 magnetization 
 augmentation part      122.8592363 magnetization 

 Broyden mixing:
  rms(total) = 0.21814E-01    rms(broyden)= 0.21719E-01
  rms(prec ) = 0.22211E-01
  weight for this iteration     100.00

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      3158.96111844
  Ewald energy   TEWEN  =    -49542.21261153
  -Hartree energ DENC   =    -17289.72796940
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      3631.58033485
  PAW double counting   =    101748.15196392  -101744.38891631
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -8039.66911952
  atomic energy  EATOM  =     67142.68628395
  ---------------------------------------------------
  free energy    TOTEN  =      -934.61891561 eV

  energy without entropy =     -934.61891561  energy(sigma->0) =     -934.61891561


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




----------------------------------------- Iteration   44(   2)  ---------------------------------------


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

 eigenvalue-minimisations  :  4176
 total energy-change (2. order) :-0.2320529E-02  (-0.2646067E-02)
 number of electron     864.0000003 magnetization 
 augmentation part      122.8592453 magnetization 

 Broyden mixing:
  rms(total) = 0.86263E-02    rms(broyden)= 0.85960E-02
  rms(prec ) = 0.90527E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.9760
  0.9760

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      3158.96111844
  Ewald energy   TEWEN  =    -49542.21261153
  -Hartree energ DENC   =    -17289.71842155
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      3631.58140531
  PAW double counting   =    101746.90549716  -101743.14382085
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -8039.68068706
  atomic energy  EATOM  =     67142.68628395
  ---------------------------------------------------
  free energy    TOTEN  =      -934.62123614 eV

  energy without entropy =     -934.62123614  energy(sigma->0) =     -934.62123614


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




----------------------------------------- Iteration   44(   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  :  5118
 total energy-change (2. order) : 0.1802383E-03  (-0.8419245E-04)
 number of electron     864.0000003 magnetization 
 augmentation part      122.8592066 magnetization 

 Broyden mixing:
  rms(total) = 0.53904E-02    rms(broyden)= 0.53862E-02
  rms(prec ) = 0.56808E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.6491
  1.0478  2.2503

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      3158.96111844
  Ewald energy   TEWEN  =    -49542.21261153
  -Hartree energ DENC   =    -17289.70959868
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      3631.58192095
  PAW double counting   =    101746.52735988  -101742.76617337
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -8039.68935553
  atomic energy  EATOM  =     67142.68628395
  ---------------------------------------------------
  free energy    TOTEN  =      -934.62105590 eV

  energy without entropy =     -934.62105590  energy(sigma->0) =     -934.62105590


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




----------------------------------------- Iteration   44(   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  :  4404
 total energy-change (2. order) : 0.4202452E-04  (-0.4802068E-04)
 number of electron     864.0000003 magnetization 
 augmentation part      122.8591377 magnetization 

 Broyden mixing:
  rms(total) = 0.17959E-02    rms(broyden)= 0.17936E-02
  rms(prec ) = 0.19033E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.3301
  2.2058  0.8922  0.8922

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      3158.96111844
  Ewald energy   TEWEN  =    -49542.21261153
  -Hartree energ DENC   =    -17289.69920234
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      3631.58260246
  PAW double counting   =    101745.79997561  -101742.03919097
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -8039.69998948
  atomic energy  EATOM  =     67142.68628395
  ---------------------------------------------------
  free energy    TOTEN  =      -934.62101388 eV

  energy without entropy =     -934.62101388  energy(sigma->0) =     -934.62101388


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




----------------------------------------- Iteration   44(   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    1.17: real time    1.17
    ORTHCH:  cpu time    0.12: real time    0.12
       DOS:  cpu time    0.00: real time    0.00
    CHARGE:  cpu time    0.04: real time    0.04
    MIXING:  cpu time    0.00: real time    0.00
    --------------------------------------------
      LOOP:  cpu time    1.71: real time    1.72

 eigenvalue-minimisations  :  6534
 total energy-change (2. order) : 0.1014468E-04  (-0.3527954E-05)
 number of electron     864.0000003 magnetization 
 augmentation part      122.8591088 magnetization 

 Broyden mixing:
  rms(total) = 0.98290E-03    rms(broyden)= 0.98271E-03
  rms(prec ) = 0.10361E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.4188
  2.2721  0.8952  1.2540  1.2540

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      3158.96111844
  Ewald energy   TEWEN  =    -49542.21261153
  -Hartree energ DENC   =    -17289.69857431
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      3631.58255794
  PAW double counting   =    101745.71478583  -101741.95388976
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -8039.70067428
  atomic energy  EATOM  =     67142.68628395
  ---------------------------------------------------
  free energy    TOTEN  =      -934.62100373 eV

  energy without entropy =     -934.62100373  energy(sigma->0) =     -934.62100373


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




----------------------------------------- Iteration   44(   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    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  :  5770
 total energy-change (2. order) :-0.4967151E-06  (-0.2793760E-05)
 number of electron     864.0000003 magnetization 
 augmentation part      122.8590963 magnetization 

 Broyden mixing:
  rms(total) = 0.46202E-03    rms(broyden)= 0.46134E-03
  rms(prec ) = 0.49324E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.4033
  2.4322  1.0602  1.0602  1.2319  1.2319

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      3158.96111844
  Ewald energy   TEWEN  =    -49542.21261153
  -Hartree energ DENC   =    -17289.69735818
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      3631.58245834
  PAW double counting   =    101745.50050650  -101741.73917770
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -8039.70222403
  atomic energy  EATOM  =     67142.68628395
  ---------------------------------------------------
  free energy    TOTEN  =      -934.62100423 eV

  energy without entropy =     -934.62100423  energy(sigma->0) =     -934.62100423


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




----------------------------------------- Iteration   44(   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    0.88: real time    0.89
    ORTHCH:  cpu time    0.12: real time    0.12
       DOS:  cpu time    0.00: real time    0.00
    --------------------------------------------
      LOOP:  cpu time    1.38: real time    1.39

 eigenvalue-minimisations  :  4747
 total energy-change (2. order) :-0.4755566E-07  (-0.8303045E-06)
 number of electron     864.0000003 magnetization 
 augmentation part      122.8590963 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      3158.96111844
  Ewald energy   TEWEN  =    -49542.21261153
  -Hartree energ DENC   =    -17289.69748520
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      3631.58251619
  PAW double counting   =    101745.50089753  -101741.73940490
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -8039.70231875
  atomic energy  EATOM  =     67142.68628395
  ---------------------------------------------------
  free energy    TOTEN  =      -934.62100427 eV

  energy without entropy =     -934.62100427  energy(sigma->0) =     -934.62100427


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




 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 -71.5241       2 -71.4753       3 -71.4954       4 -71.4954       5 -71.4753
       6 -71.5245       7 -71.5014       8 -71.4710       9 -71.4788      10 -71.4787
      11 -71.4710      12 -71.5016      13 -71.4867      14 -71.4462      15 -71.5019
      16 -71.5020      17 -71.4465      18 -71.4868      19 -71.4725      20 -71.4877
      21 -71.5121      22 -71.5117      23 -71.4878      24 -71.4724      25 -71.4826
      26 -71.4914      27 -71.5252      28 -71.5250      29 -71.4914      30 -71.4827
      31 -71.5136      32 -71.4850      33 -71.5065      34 -71.5063      35 -71.4853
      36 -71.5139      37 -71.7496      38 -71.7358      39 -71.6832      40 -71.6827
      41 -71.7359      42 -71.7496      43 -71.7280      44 -71.7261      45 -71.7060
      46 -71.7056      47 -71.7260      48 -71.7278      49 -71.7205      50 -71.7330
      51 -71.7113      52 -71.7105      53 -71.7329      54 -71.7206      55 -71.7056
      56 -71.7009      57 -71.7020      58 -71.7022      59 -71.7010      60 -71.7058
      61 -71.7456      62 -71.6967      63 -71.6817      64 -71.6818      65 -71.6970
      66 -71.7456      67 -71.7350      68 -71.6844      69 -71.6960      70 -71.6963
      71 -71.6844      72 -71.7353      73 -71.3316      74 -71.0882      75 -71.1490
      76 -71.1491      77 -71.0882      78 -71.3321      79 -44.6571      80 -44.5822
      81 -44.6171      82 -44.6171      83 -44.5821      84 -44.6575      85 -44.7215
      86 -44.6003      87 -44.6148      88 -44.6148      89 -44.6004      90 -44.7216
      91 -44.5989      92 -44.5922      93 -44.6251      94 -44.6249      95 -44.5921
      96 -44.5990      97 -44.7897      98 -44.9491      99 -44.8820     100 -44.9487
     101 -44.7895     102 -44.8820     103 -44.8407     104 -44.8646     105 -44.9013
     106 -44.9015     107 -44.8649     108 -44.8409     109 -86.5697     110 -86.5461
     111 -86.5422     112 -86.5420     113 -86.5461     114 -86.5701     115 -86.5737
     116 -86.5437     117 -86.5268     118 -86.5265     119 -86.5438     120 -86.5738
     121 -86.5599     122 -86.5342     123 -86.5466     124 -86.5465     125 -86.5341
     126 -86.5599     127 -35.7923     128 -35.7632     129 -36.2418     130 -36.2405
     131 -35.7632     132 -35.7920
 
 
 
 E-fermi :   2.0578     XC(G=0): -10.0062     alpha+bet :-11.5698


 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -36.0559      2.00000
      2     -36.0555      2.00000
      3     -36.0170      2.00000
      4     -36.0167      2.00000
      5     -35.9965      2.00000
      6     -35.9963      2.00000
      7     -35.9863      2.00000
      8     -35.9860      2.00000
      9     -35.9581      2.00000
     10     -35.9579      2.00000
     11     -35.9122      2.00000
     12     -35.9120      2.00000
     13     -35.8397      2.00000
     14     -35.8396      2.00000
     15     -35.7861      2.00000
     16     -35.7857      2.00000
     17     -35.7486      2.00000
     18     -35.7484      2.00000
     19     -35.7405      2.00000
     20     -35.7405      2.00000
     21     -35.7387      2.00000
     22     -35.7386      2.00000
     23     -35.7292      2.00000
     24     -35.7291      2.00000
     25     -35.7239      2.00000
     26     -35.7232      2.00000
     27     -35.7151      2.00000
     28     -35.7150      2.00000
     29     -35.7064      2.00000
     30     -35.7059      2.00000
     31     -18.3195      2.00000
     32     -18.3002      2.00000
     33     -18.2951      2.00000
     34     -18.2785      2.00000
     35     -18.2705      2.00000
     36     -18.2572      2.00000
     37     -18.2566      2.00000
     38     -18.2455      2.00000
     39     -18.2445      2.00000
     40     -18.2249      2.00000
     41     -18.2223      2.00000
     42     -18.1734      2.00000
     43     -18.1665      2.00000
     44     -18.1565      2.00000
     45     -18.1512      2.00000
     46     -18.1471      2.00000
     47     -18.0696      2.00000
     48     -18.0649      2.00000
     49     -17.5641      2.00000
     50     -17.4514      2.00000
     51     -17.4435      2.00000
     52     -17.3011      2.00000
     53     -17.2945      2.00000
     54     -17.2734      2.00000
     55     -17.2451      2.00000
     56     -17.2418      2.00000
     57     -17.2351      2.00000
     58     -17.2348      2.00000
     59     -17.2276      2.00000
     60     -17.2276      2.00000
     61     -17.2120      2.00000
     62     -17.1876      2.00000
     63     -17.1836      2.00000
     64     -17.1799      2.00000
     65     -17.1799      2.00000
     66     -17.1717      2.00000
     67     -17.1612      2.00000
     68     -17.1472      2.00000
     69     -17.1298      2.00000
     70     -17.1144      2.00000
     71     -17.1074      2.00000
     72     -17.1058      2.00000
     73     -17.0878      2.00000
     74     -17.0853      2.00000
     75     -17.0805      2.00000
     76     -17.0790      2.00000
     77     -17.0758      2.00000
     78     -17.0721      2.00000
     79     -17.0705      2.00000
     80     -17.0551      2.00000
     81     -17.0523      2.00000
     82     -17.0438      2.00000
     83     -17.0425      2.00000
     84     -17.0400      2.00000
     85     -17.0374      2.00000
     86     -17.0301      2.00000
     87     -17.0278      2.00000
     88     -17.0046      2.00000
     89     -16.9929      2.00000
     90     -16.9639      2.00000
     91     -16.9609      2.00000
     92     -16.9516      2.00000
     93     -16.9362      2.00000
     94     -16.9351      2.00000
     95     -16.9283      2.00000
     96     -16.9183      2.00000
     97     -16.9083      2.00000
     98     -16.8969      2.00000
     99     -16.8925      2.00000
    100     -16.8911      2.00000
    101     -16.8865      2.00000
    102     -16.8817      2.00000
    103     -16.8813      2.00000
    104     -16.8749      2.00000
    105     -16.8748      2.00000
    106     -16.8688      2.00000
    107     -16.8630      2.00000
    108     -16.8617      2.00000
    109     -16.8534      2.00000
    110     -16.8488      2.00000
    111     -16.8472      2.00000
    112     -16.8456      2.00000
    113     -16.8416      2.00000
    114     -16.8390      2.00000
    115     -16.8340      2.00000
    116     -16.8025      2.00000
    117     -16.8020      2.00000
    118     -16.7917      2.00000
    119     -16.7811      2.00000
    120     -16.7748      2.00000
    121     -16.7710      2.00000
    122     -16.7365      2.00000
    123     -16.7287      2.00000
    124     -16.7016      2.00000
    125     -16.6946      2.00000
    126     -16.6919      2.00000
    127     -16.6850      2.00000
    128     -16.6830      2.00000
    129     -16.6815      2.00000
    130     -16.6733      2.00000
    131     -16.6433      2.00000
    132     -16.6428      2.00000
    133     -16.6402      2.00000
    134     -16.6264      2.00000
    135     -16.6126      2.00000
    136     -16.6117      2.00000
    137     -16.5962      2.00000
    138     -16.5910      2.00000
    139     -15.5853      2.00000
    140     -15.4416      2.00000
    141     -15.4413      2.00000
    142     -15.4352      2.00000
    143     -15.4201      2.00000
    144     -15.3897      2.00000
    145     -15.3797      2.00000
    146     -15.3786      2.00000
    147     -15.3743      2.00000
    148     -15.3548      2.00000
    149     -15.3516      2.00000
    150     -15.3484      2.00000
    151     -15.3257      2.00000
    152     -15.3166      2.00000
    153     -15.3141      2.00000
    154     -15.3021      2.00000
    155     -15.2552      2.00000
    156     -15.2441      2.00000
    157     -15.2382      2.00000
    158     -15.2309      2.00000
    159     -15.2300      2.00000
    160     -15.2233      2.00000
    161     -15.2204      2.00000
    162     -15.2053      2.00000
    163     -15.2031      2.00000
    164     -15.1909      2.00000
    165     -15.1881      2.00000
    166     -15.1871      2.00000
    167     -15.1844      2.00000
    168     -15.1803      2.00000
    169     -15.1699      2.00000
    170     -15.1692      2.00000
    171     -15.1667      2.00000
    172     -15.1620      2.00000
    173     -15.1458      2.00000
    174     -15.1378      2.00000
    175     -15.1105      2.00000
    176     -15.1012      2.00000
    177     -15.0905      2.00000
    178     -15.0903      2.00000
    179     -15.0833      2.00000
    180     -15.0824      2.00000
    181     -15.0789      2.00000
    182     -15.0587      2.00000
    183     -15.0554      2.00000
    184     -15.0431      2.00000
    185     -15.0378      2.00000
    186     -15.0333      2.00000
    187     -15.0323      2.00000
    188     -15.0172      2.00000
    189     -15.0125      2.00000
    190     -14.9674      2.00000
    191     -14.9526      2.00000
    192     -14.9456      2.00000
    193     -14.9309      2.00000
    194     -14.8177      2.00000
    195     -14.7410      2.00000
    196     -14.7211      2.00000
    197     -14.6520      2.00000
    198     -14.6392      2.00000
    199      -5.3270      2.00000
    200      -5.1830      2.00000
    201      -5.1752      2.00000
    202      -5.0010      2.00000
    203      -4.9950      2.00000
    204      -4.9349      2.00000
    205      -4.9232      2.00000
    206      -4.9145      2.00000
    207      -4.9075      2.00000
    208      -4.9045      2.00000
    209      -4.8920      2.00000
    210      -4.8508      2.00000
    211      -4.8472      2.00000
    212      -4.8277      2.00000
    213      -4.8223      2.00000
    214      -4.8205      2.00000
    215      -4.8171      2.00000
    216      -4.8122      2.00000
    217      -3.3084      2.00000
    218      -3.1324      2.00000
    219      -3.0816      2.00000
    220      -3.0730      2.00000
    221      -3.0364      2.00000
    222      -3.0197      2.00000
    223      -3.0189      2.00000
    224      -3.0158      2.00000
    225      -3.0056      2.00000
    226      -2.9945      2.00000
    227      -2.9935      2.00000
    228      -2.9817      2.00000
    229      -2.9794      2.00000
    230      -2.9683      2.00000
    231      -2.9656      2.00000
    232      -2.9318      2.00000
    233      -2.9297      2.00000
    234      -2.9266      2.00000
    235      -2.8667      2.00000
    236      -2.8446      2.00000
    237      -2.8154      2.00000
    238      -2.7769      2.00000
    239      -2.7761      2.00000
    240      -2.7514      2.00000
    241      -2.7474      2.00000
    242      -2.7179      2.00000
    243      -2.6896      2.00000
    244      -2.6560      2.00000
    245      -2.6523      2.00000
    246      -2.6406      2.00000
    247      -2.6381      2.00000
    248      -2.6302      2.00000
    249      -2.6052      2.00000
    250      -2.6013      2.00000
    251      -2.5732      2.00000
    252      -2.5593      2.00000
    253      -2.5511      2.00000
    254      -2.5473      2.00000
    255      -2.5449      2.00000
    256      -2.5390      2.00000
    257      -2.4872      2.00000
    258      -2.4813      2.00000
    259      -2.4711      2.00000
    260      -2.4644      2.00000
    261      -2.4555      2.00000
    262      -2.4538      2.00000
    263      -2.4429      2.00000
    264      -2.4347      2.00000
    265      -2.4194      2.00000
    266      -2.4171      2.00000
    267      -2.4134      2.00000
    268      -2.4122      2.00000
    269      -2.4013      2.00000
    270      -2.3613      2.00000
    271      -2.3377      2.00000
    272      -2.3186      2.00000
    273      -2.3134      2.00000
    274      -2.1601      2.00000
    275      -1.8664      2.00000
    276      -1.7500      2.00000
    277      -1.1053      2.00000
    278      -1.0855      2.00000
    279      -1.0833      2.00000
    280      -1.0637      2.00000
    281      -1.0443      2.00000
    282      -1.0101      2.00000
    283      -0.8857      2.00000
    284      -0.8697      2.00000
    285      -0.8681      2.00000
    286      -0.8603      2.00000
    287      -0.7935      2.00000
    288      -0.7850      2.00000
    289      -0.7419      2.00000
    290      -0.7375      2.00000
    291      -0.7176      2.00000
    292      -0.6921      2.00000
    293      -0.6833      2.00000
    294      -0.6790      2.00000
    295      -0.6744      2.00000
    296      -0.6683      2.00000
    297      -0.6607      2.00000
    298      -0.6145      2.00000
    299      -0.5299      2.00000
    300      -0.5170      2.00000
    301      -0.5093      2.00000
    302      -0.5081      2.00000
    303      -0.5022      2.00000
    304      -0.4975      2.00000
    305      -0.4905      2.00000
    306      -0.4671      2.00000
    307      -0.4632      2.00000
    308      -0.4616      2.00000
    309      -0.4612      2.00000
    310      -0.4481      2.00000
    311      -0.4371      2.00000
    312      -0.4027      2.00000
    313      -0.3987      2.00000
    314      -0.3822      2.00000
    315      -0.3712      2.00000
    316      -0.3570      2.00000
    317      -0.3537      2.00000
    318      -0.3457      2.00000
    319      -0.3452      2.00000
    320      -0.3266      2.00000
    321      -0.3221      2.00000
    322      -0.3107      2.00000
    323      -0.2996      2.00000
    324      -0.2737      2.00000
    325      -0.2684      2.00000
    326      -0.2666      2.00000
    327      -0.2595      2.00000
    328      -0.2439      2.00000
    329      -0.0639      2.00000
    330      -0.0538      2.00000
    331       0.0123      2.00000
    332       0.0209      2.00000
    333       0.0411      2.00000
    334       0.0437      2.00000
    335       0.0468      2.00000
    336       0.0503      2.00000
    337       0.0536      2.00000
    338       0.0946      2.00000
    339       0.1081      2.00000
    340       0.1216      2.00000
    341       0.1245      2.00000
    342       0.1273      2.00000
    343       0.1414      2.00000
    344       0.1756      2.00000
    345       0.1809      2.00000
    346       0.1829      2.00000
    347       0.1932      2.00000
    348       0.1991      2.00000
    349       0.2029      2.00000
    350       0.2030      2.00000
    351       0.2311      2.00000
    352       0.2412      2.00000
    353       0.2573      2.00000
    354       0.2703      2.00000
    355       0.2713      2.00000
    356       0.2779      2.00000
    357       0.2836      2.00000
    358       0.3061      2.00000
    359       0.3770      2.00000
    360       0.3902      2.00000
    361       0.3999      2.00000
    362       0.4065      2.00000
    363       0.4206      2.00000
    364       0.4595      2.00000
    365       0.4694      2.00000
    366       0.6839      2.00000
    367       0.8719      2.00000
    368       0.8813      2.00000
    369       0.9139      2.00000
    370       0.9333      2.00000
    371       0.9515      2.00000
    372       0.9642      2.00000
    373       0.9688      2.00000
    374       0.9765      2.00000
    375       0.9873      2.00000
    376       0.9956      2.00000
    377       1.0216      2.00000
    378       1.0322      2.00000
    379       1.0654      2.00000
    380       1.1178      2.00000
    381       1.1387      2.00000
    382       1.1865      2.00000
    383       1.1925      2.00000
    384       1.2085      2.00000
    385       1.2387      2.00000
    386       1.2486      2.00000
    387       1.2511      2.00000
    388       1.2553      2.00000
    389       1.2555      2.00000
    390       1.2612      2.00000
    391       1.2660      2.00000
    392       1.2701      2.00000
    393       1.2972      2.00000
    394       1.3041      2.00000
    395       1.3065      2.00000
    396       1.3137      2.00000
    397       1.3182      2.00000
    398       1.3329      2.00000
    399       1.3584      2.00000
    400       1.3790      2.00000
    401       1.3894      2.00000
    402       1.3935      2.00000
    403       1.3962      2.00000
    404       1.4214      2.00000
    405       1.4291      2.00000
    406       1.4491      2.00000
    407       1.4516      2.00000
    408       1.4802      2.00000
    409       1.4918      2.00000
    410       1.5164      2.00000
    411       1.5364      2.00000
    412       1.5439      2.00000
    413       1.5693      2.00000
    414       1.5704      2.00000
    415       1.6234      2.00000
    416       1.6282      2.00000
    417       1.6470      2.00000
    418       1.6573      2.00000
    419       1.6624      2.00000
    420       1.6756      2.00000
    421       1.6797      2.00000
    422       1.6946      2.00000
    423       1.7021      2.00000
    424       1.7186      2.00000
    425       1.7242      2.00000
    426       1.7283      2.00000
    427       1.7303      2.00000
    428       1.7428      2.00000
    429       1.7721      2.00000
    430       1.7791      2.00000
    431       1.8020      2.00000
    432       1.8110      2.00000
    433       7.0956      0.00000
    434       7.7163      0.00000
    435       7.7812      0.00000
    436       8.1736      0.00000
    437       8.3806      0.00000
    438       8.4718      0.00000
    439       8.4988      0.00000
    440       8.5099      0.00000
    441       8.5517      0.00000
    442       8.5670      0.00000
    443       8.5741      0.00000
    444       8.5853      0.00000
    445       8.5859      0.00000
    446       8.6239      0.00000
    447       8.6408      0.00000
    448       8.6550      0.00000
    449       8.6768      0.00000
    450       8.7062      0.00000
    451       8.7156      0.00000
    452       8.7170      0.00000
    453       8.7274      0.00000
    454       8.7356      0.00000
    455       8.7468      0.00000
    456       8.7600      0.00000
    457       8.8679      0.00000
    458       8.9296      0.00000
    459       8.9341      0.00000
    460       8.9640      0.00000
    461       9.0187      0.00000
    462       9.0324      0.00000
    463       9.0345      0.00000
    464       9.0501      0.00000
    465       9.0541      0.00000
    466       9.0748      0.00000
    467       9.0751      0.00000
    468       9.0825      0.00000
    469       9.0912      0.00000
    470       9.1363      0.00000
    471       9.1455      0.00000
    472       9.1676      0.00000
    473       9.1854      0.00000
    474       9.2126      0.00000
    475       9.2203      0.00000
    476       9.2417      0.00000
    477       9.2418      0.00000
    478       9.2509      0.00000
    479       9.2519      0.00000
    480       9.2610      0.00000
    481       9.2675      0.00000
    482       9.2753      0.00000
    483       9.2889      0.00000
    484       9.2926      0.00000
    485       9.3148      0.00000
    486       9.3301      0.00000
    487       9.3606      0.00000
    488       9.3726      0.00000
    489       9.3834      0.00000
    490       9.4749      0.00000
    491       9.4995      0.00000
    492       9.5037      0.00000
    493       9.5084      0.00000
    494       9.5232      0.00000
    495       9.5244      0.00000
    496       9.5419      0.00000
    497       9.5426      0.00000
    498       9.5518      0.00000
    499       9.5594      0.00000
    500       9.5627      0.00000
    501       9.5650      0.00000
    502       9.5749      0.00000
    503       9.5965      0.00000
    504       9.6090      0.00000
    505       9.6131      0.00000
    506       9.6339      0.00000
    507       9.6359      0.00000
    508       9.6443      0.00000
    509       9.6507      0.00000
    510       9.6522      0.00000
    511       9.6532      0.00000
    512       9.6872      0.00000
    513       9.6898      0.00000
    514       9.7067      0.00000
    515       9.7235      0.00000
    516       9.7240      0.00000
    517       9.7310      0.00000
    518       9.7618      0.00000
    519       9.7663      0.00000
    520       9.7872      0.00000
    521       9.8201      0.00000
    522       9.8266      0.00000

 k-point     2 :       0.5000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -36.0559      2.00000
      2     -36.0555      2.00000
      3     -36.0169      2.00000
      4     -36.0167      2.00000
      5     -35.9964      2.00000
      6     -35.9964      2.00000
      7     -35.9863      2.00000
      8     -35.9860      2.00000
      9     -35.9581      2.00000
     10     -35.9579      2.00000
     11     -35.9122      2.00000
     12     -35.9120      2.00000
     13     -35.8397      2.00000
     14     -35.8396      2.00000
     15     -35.7861      2.00000
     16     -35.7857      2.00000
     17     -35.7486      2.00000
     18     -35.7484      2.00000
     19     -35.7406      2.00000
     20     -35.7405      2.00000
     21     -35.7386      2.00000
     22     -35.7386      2.00000
     23     -35.7292      2.00000
     24     -35.7291      2.00000
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    169     -15.1617      2.00000
    170     -15.1583      2.00000
    171     -15.1308      2.00000
    172     -15.1241      2.00000
    173     -15.1174      2.00000
    174     -15.1127      2.00000
    175     -15.1080      2.00000
    176     -15.0973      2.00000
    177     -15.0890      2.00000
    178     -15.0822      2.00000
    179     -15.0688      2.00000
    180     -15.0674      2.00000
    181     -15.0669      2.00000
    182     -15.0597      2.00000
    183     -15.0552      2.00000
    184     -15.0470      2.00000
    185     -15.0458      2.00000
    186     -15.0391      2.00000
    187     -15.0385      2.00000
    188     -14.9994      2.00000
    189     -14.9988      2.00000
    190     -14.9736      2.00000
    191     -14.9631      2.00000
    192     -14.9497      2.00000
    193     -14.9029      2.00000
    194     -14.8038      2.00000
    195     -14.7246      2.00000
    196     -14.7138      2.00000
    197     -14.6520      2.00000
    198     -14.6427      2.00000
    199      -5.1955      2.00000
    200      -5.1234      2.00000
    201      -5.0900      2.00000
    202      -5.0763      2.00000
    203      -5.0061      2.00000
    204      -5.0013      2.00000
    205      -4.9900      2.00000
    206      -4.9299      2.00000
    207      -4.9242      2.00000
    208      -4.9221      2.00000
    209      -4.9112      2.00000
    210      -4.9110      2.00000
    211      -4.8550      2.00000
    212      -4.8338      2.00000
    213      -4.8270      2.00000
    214      -4.7941      2.00000
    215      -4.7812      2.00000
    216      -4.7400      2.00000
    217      -3.3200      2.00000
    218      -3.3146      2.00000
    219      -3.2412      2.00000
    220      -3.2248      2.00000
    221      -3.2044      2.00000
    222      -3.1924      2.00000
    223      -3.1834      2.00000
    224      -2.9959      2.00000
    225      -2.9891      2.00000
    226      -2.9800      2.00000
    227      -2.9685      2.00000
    228      -2.9567      2.00000
    229      -2.9513      2.00000
    230      -2.9128      2.00000
    231      -2.8962      2.00000
    232      -2.8891      2.00000
    233      -2.8715      2.00000
    234      -2.8659      2.00000
    235      -2.8501      2.00000
    236      -2.8494      2.00000
    237      -2.8445      2.00000
    238      -2.8244      2.00000
    239      -2.8181      2.00000
    240      -2.8052      2.00000
    241      -2.7906      2.00000
    242      -2.7906      2.00000
    243      -2.7519      2.00000
    244      -2.6718      2.00000
    245      -2.6607      2.00000
    246      -2.6472      2.00000
    247      -2.6322      2.00000
    248      -2.6171      2.00000
    249      -2.6147      2.00000
    250      -2.6091      2.00000
    251      -2.5842      2.00000
    252      -2.5762      2.00000
    253      -2.5606      2.00000
    254      -2.5403      2.00000
    255      -2.4903      2.00000
    256      -2.4725      2.00000
    257      -2.4624      2.00000
    258      -2.4500      2.00000
    259      -2.4496      2.00000
    260      -2.4338      2.00000
    261      -2.4229      2.00000
    262      -2.4204      2.00000
    263      -2.4173      2.00000
    264      -2.3716      2.00000
    265      -2.3711      2.00000
    266      -2.3439      2.00000
    267      -2.3430      2.00000
    268      -2.3330      2.00000
    269      -2.3312      2.00000
    270      -2.3198      2.00000
    271      -2.2832      2.00000
    272      -2.2787      2.00000
    273      -2.2094      2.00000
    274      -2.1532      2.00000
    275      -1.8683      2.00000
    276      -1.7281      2.00000
    277      -1.0607      2.00000
    278      -0.9976      2.00000
    279      -0.9972      2.00000
    280      -0.9816      2.00000
    281      -0.9814      2.00000
    282      -0.9690      2.00000
    283      -0.9534      2.00000
    284      -0.8416      2.00000
    285      -0.8355      2.00000
    286      -0.8140      2.00000
    287      -0.7979      2.00000
    288      -0.7939      2.00000
    289      -0.7787      2.00000
    290      -0.7756      2.00000
    291      -0.7543      2.00000
    292      -0.6850      2.00000
    293      -0.6754      2.00000
    294      -0.6184      2.00000
    295      -0.6137      2.00000
    296      -0.5953      2.00000
    297      -0.5796      2.00000
    298      -0.5743      2.00000
    299      -0.5625      2.00000
    300      -0.5509      2.00000
    301      -0.5494      2.00000
    302      -0.5385      2.00000
    303      -0.5284      2.00000
    304      -0.4866      2.00000
    305      -0.4850      2.00000
    306      -0.4815      2.00000
    307      -0.4742      2.00000
    308      -0.4680      2.00000
    309      -0.4552      2.00000
    310      -0.4550      2.00000
    311      -0.4323      2.00000
    312      -0.4205      2.00000
    313      -0.4173      2.00000
    314      -0.3983      2.00000
    315      -0.3956      2.00000
    316      -0.3469      2.00000
    317      -0.3462      2.00000
    318      -0.3371      2.00000
    319      -0.3183      2.00000
    320      -0.3148      2.00000
    321      -0.3080      2.00000
    322      -0.2919      2.00000
    323      -0.2804      2.00000
    324      -0.2517      2.00000
    325      -0.2493      2.00000
    326      -0.2435      2.00000
    327      -0.2085      2.00000
    328      -0.1989      2.00000
    329      -0.1919      2.00000
    330      -0.1532      2.00000
    331      -0.1046      2.00000
    332      -0.0915      2.00000
    333      -0.0483      2.00000
    334      -0.0450      2.00000
    335      -0.0390      2.00000
    336      -0.0329      2.00000
    337       0.0236      2.00000
    338       0.0451      2.00000
    339       0.0629      2.00000
    340       0.0933      2.00000
    341       0.1115      2.00000
    342       0.1151      2.00000
    343       0.1514      2.00000
    344       0.1527      2.00000
    345       0.1644      2.00000
    346       0.1688      2.00000
    347       0.1739      2.00000
    348       0.1873      2.00000
    349       0.2069      2.00000
    350       0.2216      2.00000
    351       0.2236      2.00000
    352       0.2308      2.00000
    353       0.2745      2.00000
    354       0.3070      2.00000
    355       0.3158      2.00000
    356       0.3394      2.00000
    357       0.3402      2.00000
    358       0.4160      2.00000
    359       0.4356      2.00000
    360       0.4574      2.00000
    361       0.4751      2.00000
    362       0.5011      2.00000
    363       0.5062      2.00000
    364       0.5072      2.00000
    365       0.5183      2.00000
    366       0.5603      2.00000
    367       0.8315      2.00000
    368       0.8694      2.00000
    369       0.9192      2.00000
    370       0.9280      2.00000
    371       0.9387      2.00000
    372       0.9590      2.00000
    373       0.9884      2.00000
    374       1.0266      2.00000
    375       1.0653      2.00000
    376       1.0682      2.00000
    377       1.0931      2.00000
    378       1.1006      2.00000
    379       1.1362      2.00000
    380       1.1423      2.00000
    381       1.1508      2.00000
    382       1.1586      2.00000
    383       1.1756      2.00000
    384       1.1879      2.00000
    385       1.1934      2.00000
    386       1.2166      2.00000
    387       1.2316      2.00000
    388       1.2325      2.00000
    389       1.2381      2.00000
    390       1.2428      2.00000
    391       1.2601      2.00000
    392       1.2671      2.00000
    393       1.2916      2.00000
    394       1.2979      2.00000
    395       1.3148      2.00000
    396       1.3173      2.00000
    397       1.3296      2.00000
    398       1.3424      2.00000
    399       1.3449      2.00000
    400       1.3628      2.00000
    401       1.3713      2.00000
    402       1.3905      2.00000
    403       1.4021      2.00000
    404       1.4161      2.00000
    405       1.4357      2.00000
    406       1.4458      2.00000
    407       1.4699      2.00000
    408       1.4719      2.00000
    409       1.4813      2.00000
    410       1.4823      2.00000
    411       1.5065      2.00000
    412       1.5211      2.00000
    413       1.5471      2.00000
    414       1.5518      2.00000
    415       1.5543      2.00000
    416       1.5700      2.00000
    417       1.5707      2.00000
    418       1.5843      2.00000
    419       1.5971      2.00000
    420       1.6034      2.00000
    421       1.6095      2.00000
    422       1.6350      2.00000
    423       1.6362      2.00000
    424       1.6640      2.00000
    425       1.6679      2.00000
    426       1.7423      2.00000
    427       1.7684      2.00000
    428       1.7814      2.00000
    429       1.7972      2.00000
    430       1.8007      2.00000
    431       1.8016      2.00000
    432       1.8201      2.00000
    433       7.6223      0.00000
    434       8.1094      0.00000
    435       8.1362      0.00000
    436       8.1750      0.00000
    437       8.1928      0.00000
    438       8.4160      0.00000
    439       8.4425      0.00000
    440       8.4523      0.00000
    441       8.4722      0.00000
    442       8.4783      0.00000
    443       8.5229      0.00000
    444       8.5507      0.00000
    445       8.5582      0.00000
    446       8.6025      0.00000
    447       8.6312      0.00000
    448       8.6513      0.00000
    449       8.6673      0.00000
    450       8.7602      0.00000
    451       8.7707      0.00000
    452       8.7922      0.00000
    453       8.8287      0.00000
    454       8.8450      0.00000
    455       8.8758      0.00000
    456       8.8774      0.00000
    457       8.8969      0.00000
    458       8.9035      0.00000
    459       8.9187      0.00000
    460       8.9239      0.00000
    461       8.9354      0.00000
    462       8.9761      0.00000
    463       8.9769      0.00000
    464       8.9880      0.00000
    465       9.0247      0.00000
    466       9.0788      0.00000
    467       9.0789      0.00000
    468       9.0918      0.00000
    469       9.1257      0.00000
    470       9.1444      0.00000
    471       9.1454      0.00000
    472       9.1627      0.00000
    473       9.1668      0.00000
    474       9.1790      0.00000
    475       9.2162      0.00000
    476       9.2312      0.00000
    477       9.2376      0.00000
    478       9.2457      0.00000
    479       9.2583      0.00000
    480       9.2766      0.00000
    481       9.2991      0.00000
    482       9.3214      0.00000
    483       9.3232      0.00000
    484       9.3480      0.00000
    485       9.3590      0.00000
    486       9.3593      0.00000
    487       9.3645      0.00000
    488       9.3862      0.00000
    489       9.3911      0.00000
    490       9.3995      0.00000
    491       9.4041      0.00000
    492       9.4086      0.00000
    493       9.4304      0.00000
    494       9.4411      0.00000
    495       9.4457      0.00000
    496       9.4474      0.00000
    497       9.4626      0.00000
    498       9.4742      0.00000
    499       9.4823      0.00000
    500       9.4852      0.00000
    501       9.4936      0.00000
    502       9.4996      0.00000
    503       9.5147      0.00000
    504       9.5494      0.00000
    505       9.5621      0.00000
    506       9.5762      0.00000
    507       9.5870      0.00000
    508       9.6124      0.00000
    509       9.6407      0.00000
    510       9.6533      0.00000
    511       9.6731      0.00000
    512       9.6905      0.00000
    513       9.7036      0.00000
    514       9.7102      0.00000
    515       9.7450      0.00000
    516       9.7498      0.00000
    517       9.7581      0.00000
    518       9.7895      0.00000
    519       9.8126      0.00000
    520       9.8381      0.00000
    521       9.8391      0.00000
    522       9.8726      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
 12.379 -15.078   0.025  -0.065  -0.043  -0.031   0.082   0.054
-15.078  18.385  -0.032   0.082   0.054   0.040  -0.104  -0.069
  0.025  -0.032  -8.572   0.027   0.020  10.315  -0.036  -0.027
 -0.065   0.082   0.027  -8.647  -0.053  -0.036  10.415   0.071
 -0.043   0.054   0.020  -0.053  -8.602  -0.027   0.071  10.355
 -0.031   0.040  10.315  -0.036  -0.027 -12.264   0.049   0.037
  0.082  -0.104  -0.036  10.415   0.071   0.049 -12.398  -0.095
  0.054  -0.069  -0.027   0.071  10.355   0.037  -0.095 -12.318
 total augmentation occupancy for first ion, spin component:           1
  2.914   0.519  -0.092   0.246   0.165  -0.040   0.108   0.072
  0.519   0.137  -0.088   0.230   0.153  -0.022   0.060   0.040
 -0.092  -0.088   2.210  -0.039  -0.044   0.263  -0.038  -0.031
  0.246   0.230  -0.039   2.371   0.109  -0.038   0.375   0.079
  0.165   0.153  -0.044   0.109   2.258  -0.031   0.079   0.305
 -0.040  -0.022   0.263  -0.038  -0.031   0.036  -0.012  -0.009
  0.108   0.060  -0.038   0.375   0.079  -0.012   0.069   0.024
  0.072   0.040  -0.031   0.079   0.305  -0.009   0.024   0.048


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


    CHARGE:  cpu time    0.04: real time    0.05
    FORLOC:  cpu time    0.01: real time    0.01
    FORNL :  cpu time    0.44: real time    0.44
    STRESS:  cpu time    1.33: real time    1.33
    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  3158.96112  3158.96112  3158.96112
  Ewald  -16838.00379-16852.30863-15852.36868    14.27887     7.99055   -70.52978
  Hartree  5620.70128  5609.65743  6059.33715     6.40086     4.03045   -17.79660
  E(xc)   -4053.15642 -4053.25619 -4048.52476     0.05430    -0.02086    -0.27513
  Local   -2045.21597 -2024.24074 -3388.34416   -19.44447   -13.52522    71.28731
  n-local -2180.36930 -2180.92016 -2195.64957    -0.13666     0.40596    -0.03556
  augment  1163.98399  1164.36453  1164.05966    -0.03649     0.07494     1.06045
  Kinetic 15126.28717 15133.94132 15056.60693    -0.62916     0.97801    17.16073
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total     -46.81193   -43.80132   -45.92231     0.48725    -0.06617     0.87142
  in kB     -45.77612   -42.83213   -44.90619     0.47647    -0.06471     0.85214
  external pressure =      -44.50 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
 -----------------------------------------------------------------------------------------------
   0.862E+02 0.362E+00 0.101E+03   -.104E+03 0.982E+01 -.128E+03   0.175E+02 -.102E+02 0.265E+02   -.197E-02 -.112E-02 -.581E-04
   0.838E+02 -.190E+01 0.923E+02   -.991E+02 0.132E+02 -.120E+03   0.153E+02 -.113E+02 0.277E+02   -.413E-03 -.619E-03 -.563E-03
   0.932E+02 0.648E+01 0.112E+03   -.111E+03 0.277E+01 -.139E+03   0.175E+02 -.926E+01 0.271E+02   -.167E-02 -.106E-02 0.135E-02
   -.932E+02 -.647E+01 -.112E+03   0.111E+03 -.278E+01 0.139E+03   -.175E+02 0.926E+01 -.271E+02   0.172E-02 0.108E-02 -.123E-02
   -.838E+02 0.191E+01 -.923E+02   0.991E+02 -.132E+02 0.120E+03   -.153E+02 0.113E+02 -.277E+02   0.462E-03 0.603E-03 0.622E-03
   -.862E+02 -.366E+00 -.101E+03   0.104E+03 -.981E+01 0.128E+03   -.175E+02 0.102E+02 -.265E+02   0.203E-02 0.112E-02 0.180E-03
   -.447E+02 0.750E+02 0.999E+02   0.447E+02 -.945E+02 -.127E+03   0.974E-02 0.195E+02 0.275E+02   -.166E-02 0.849E-03 0.707E-03
   -.400E+02 0.749E+02 0.922E+02   0.384E+02 -.942E+02 -.120E+03   0.165E+01 0.193E+02 0.275E+02   -.255E-03 0.988E-03 -.424E-03
   -.512E+02 0.788E+02 0.110E+03   0.524E+02 -.989E+02 -.137E+03   -.124E+01 0.201E+02 0.268E+02   -.102E-02 0.586E-03 0.999E-04
   0.512E+02 -.788E+02 -.110E+03   -.524E+02 0.989E+02 0.137E+03   0.124E+01 -.201E+02 -.268E+02   0.968E-03 -.582E-03 -.228E-04
   0.401E+02 -.749E+02 -.922E+02   -.384E+02 0.942E+02 0.120E+03   -.164E+01 -.193E+02 -.275E+02   0.226E-03 -.940E-03 0.482E-03
   0.447E+02 -.750E+02 -.999E+02   -.447E+02 0.945E+02 0.127E+03   -.105E-01 -.195E+02 -.275E+02   0.164E-02 -.802E-03 -.574E-03
   -.428E+02 -.770E+02 0.993E+02   0.600E+02 0.862E+02 -.127E+03   -.171E+02 -.929E+01 0.276E+02   0.198E-03 0.935E-03 -.957E-03
   -.433E+02 -.718E+02 0.932E+02   0.605E+02 0.796E+02 -.121E+03   -.172E+02 -.779E+01 0.279E+02   0.748E-03 -.118E-03 -.899E-03
   -.416E+02 -.841E+02 0.111E+03   0.584E+02 0.946E+02 -.138E+03   -.169E+02 -.104E+02 0.271E+02   -.143E-03 -.739E-03 -.113E-03
   0.416E+02 0.841E+02 -.111E+03   -.584E+02 -.946E+02 0.138E+03   0.169E+02 0.104E+02 -.271E+02   0.962E-04 0.704E-03 0.256E-03
   0.433E+02 0.718E+02 -.933E+02   -.605E+02 -.796E+02 0.121E+03   0.172E+02 0.779E+01 -.279E+02   -.803E-03 0.671E-04 0.977E-03
   0.428E+02 0.770E+02 -.993E+02   -.600E+02 -.862E+02 0.127E+03   0.171E+02 0.929E+01 -.276E+02   -.189E-03 -.977E-03 0.105E-02
   -.862E+02 -.221E+01 0.987E+02   0.103E+03 -.817E+01 -.126E+03   -.164E+02 0.104E+02 0.275E+02   -.311E-04 -.734E-03 -.828E-03
   -.105E+03 -.741E+01 0.105E+03   0.123E+03 -.109E+01 -.132E+03   -.186E+02 0.850E+01 0.265E+02   -.624E-03 -.952E-04 0.187E-03
   -.884E+02 -.509E+01 0.106E+03   0.104E+03 -.521E+01 -.133E+03   -.161E+02 0.103E+02 0.273E+02   -.213E-02 -.116E-02 -.113E-02
   0.884E+02 0.509E+01 -.106E+03   -.104E+03 0.521E+01 0.133E+03   0.161E+02 -.103E+02 -.273E+02   0.222E-02 0.112E-02 0.108E-02
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 -----------------------------------------------------------------------------------------------
   0.299E-01 -.293E-02 0.215E-01   -.219E-12 0.222E-12 0.341E-12   -.304E-01 0.302E-02 -.219E-01   -.887E-04 0.581E-05 0.187E-03
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      2.82699      0.70804      0.49583         0.022237     -0.034050      0.022645
      2.95558      0.75007      7.35389         0.003263     -0.007366      0.000966
      2.83407      0.68193     14.31005        -0.015834     -0.008900      0.015886
      1.94332      7.59038      6.42460         0.016205      0.007959     -0.015749
      1.82223      7.52253     13.38059        -0.003076      0.006814      0.000244
      1.95073      7.56448     20.23859        -0.023063      0.034517     -0.023615
      7.52171      2.13815      0.46507        -0.012120     -0.005265     -0.027706
      7.44347      2.16756      7.36708        -0.004529      0.002552      0.002983
      7.57091      2.11738     14.31973        -0.009494      0.001030     -0.018788
     -2.79336      6.15505      6.41487         0.009575      0.000282      0.019744
     -2.66589      6.10482     13.36748         0.004779     -0.001940     -0.002437
     -2.74432      6.13434     20.26948         0.012130      0.005360      0.028529
      3.94172      5.40597      0.45114         0.011910     -0.002030      0.011434
      3.93869      5.34371      7.36142         0.006639      0.003695      0.000728
      3.94017      5.45346     14.29775         0.003185      0.000202      0.002610
      0.83745      2.81889      6.43674        -0.003747     -0.000055     -0.002005
      0.83893      2.92865     13.37309        -0.007943     -0.004277      0.001480
      0.83562      2.86645     20.28341        -0.011869      0.001826     -0.011258
      1.87881      7.55208      3.91784        -0.019136      0.006893     -0.006753
      1.99417      7.63039     10.88780        -0.007191     -0.009534      0.002603
      1.86286      7.54351     17.73417        -0.022068     -0.001155      0.017573
      2.91429      0.72870      3.00025         0.022495      0.001423     -0.017734
      2.78349      0.64203      9.84671         0.007152      0.009745     -0.002790
      2.89876      0.72046     16.81680         0.019251     -0.008122      0.006230
     -2.67891      6.10372      3.91869         0.000896      0.008526      0.008740
     -2.77547      6.16168     10.86897        -0.006285     -0.000022     -0.006375
     -2.77186      6.16590     17.76743         0.003001      0.014701     -0.019818
      7.54914      2.10671      2.96719        -0.002800     -0.014651      0.019432
      7.55332      2.11072      9.86561         0.006195      0.000276      0.005659
      7.45637      2.16869     16.81590        -0.000550     -0.008005     -0.009003
      0.82196      2.88843      3.93650        -0.012144     -0.005056      0.008697
      0.82105      2.75383     10.87611        -0.001052     -0.002540      0.010518
      0.83017      2.78147     17.77891         0.001870     -0.004506      0.011567
      3.94723      5.49083      2.95570        -0.002531      0.004126     -0.012863
      3.95661      5.51869      9.85841         0.001116      0.002372     -0.010246
      3.95557      5.38389     16.79799         0.012266      0.005768     -0.007662
     -0.85801      4.03942      1.73156         0.008744     -0.003952      0.010676
     -0.83896      4.02058      8.62319        -0.000991      0.000079      0.004996
     -0.84956      4.04567     15.57227         0.010271     -0.002032      0.006810
      5.62713      4.22680      5.16238        -0.010405      0.001622     -0.007058
      5.61668      4.25184     12.11127         0.000647     -0.000253     -0.005001
      5.63532      4.23309     19.00295        -0.008200      0.004555     -0.010522
      1.70491      5.50940      1.71901        -0.010316     -0.002868     -0.008753
      1.71236      5.53720      8.63738        -0.004728     -0.000443     -0.003365
      1.70925      5.50696     15.55549        -0.010781      0.004610      0.001067
      3.06834      2.76551      5.17897         0.009923     -0.004452     -0.001029
      3.06526      2.73508     12.09722         0.003995      0.000683      0.003254
      3.07250      2.76310     19.01553         0.009262      0.003211      0.009167
     -0.88644      6.99080      1.72869        -0.006710      0.009244     -0.001449
     -0.87087      6.98424      8.61007        -0.000817     -0.003331     -0.002136
     -0.85891      6.99830     15.55745         0.005371      0.002864     -0.006204
      5.63650      1.27413      5.17723        -0.005173     -0.004124      0.005951
      5.64851      1.28822     12.12440         0.001098      0.003027      0.002119
      5.66399      1.28168     19.00579         0.006787     -0.011013      0.001377
      5.03267      1.01162      1.68174        -0.032288     -0.012009     -0.001261
      5.02582      1.01765      8.73276         0.006195     -0.004771     -0.011393
      5.01874      1.04081     15.51471        -0.009988     -0.007310      0.012004
     -0.24126      7.23170      5.21978         0.008936      0.005635     -0.011980
     -0.24806      7.25476     12.00186        -0.007527      0.004208      0.011407
     -0.25527      7.26089     19.05301         0.032827      0.011944      0.001519
      6.14383      3.80273      1.74645        -0.011963     -0.000712      0.004380
      6.15228      3.85316      8.69378        -0.005803     -0.004864      0.015101
      6.14724      3.84134     15.49802        -0.004162     -0.014318     -0.005458
     -1.36973      4.43113      5.23656         0.006389      0.013782      0.005476
     -1.37456      4.41926     12.04089         0.006726      0.004386     -0.014995
     -1.36650      4.46978     18.98804         0.011767      0.001050     -0.004589
      3.17536      3.41054      1.76092         0.011437     -0.003164     -0.003868
      3.14375      3.40601      8.73267         0.004877      0.004643     -0.005440
      3.15596      3.39048     15.51945        -0.001766      0.008299     -0.000099
      1.62158      4.88190      5.21499         0.001118     -0.007170      0.000526
      1.63394      4.86637     12.00201        -0.005084     -0.004382      0.005523
      1.60194      4.86182     18.97364        -0.011597      0.004666      0.003576
      0.06068     -0.00171      1.62385        -0.028045      0.026427     -0.011414
      9.54903      0.00303      8.26649         0.001914     -0.001519     -0.006623
     -4.78678      8.26858     15.79311        -0.004654     -0.004383      0.016249
      0.01205      0.00390      4.94158         0.004832      0.004070     -0.016128
     -4.77137      8.26940     12.46798        -0.002007      0.001526      0.007113
     -0.05955      0.00165     19.11072         0.027801     -0.026168      0.011102
      1.20795      2.14236      1.77951        -0.010713     -0.013093     -0.013952
      1.18612      2.04250      8.64813        -0.005381      0.005421      0.003851
      1.18906      2.07172     15.54494        -0.016994      0.012548     -0.002688
      3.58846      6.20065      5.18961         0.017238     -0.012502      0.002926
      3.59151      6.22992     12.08639         0.005548     -0.005265     -0.003646
      3.56941      6.12980     18.95495         0.010973      0.012779      0.013980
      7.19137     -0.00974      1.72626        -0.005270      0.004629      0.020379
      7.18867      0.00469      8.65141         0.007657      0.002574     -0.004372
      7.14645      0.00123     15.54467         0.012868      0.016970     -0.023314
      2.40706     -0.00118      5.18991        -0.012591     -0.016797      0.023199
     -2.41100      8.26773     12.08312        -0.007610     -0.002587      0.004567
      2.36193      0.00974     19.00844         0.005503     -0.004280     -0.020511
     -3.56361      6.15085      1.76098         0.014278     -0.021054     -0.003461
      5.95375      6.23096      8.64338        -0.001733     -0.003522     -0.000336
     -3.57937      6.20294     15.53263         0.002318     -0.011448      0.024606
      8.35684      2.06959      5.20191        -0.002501      0.011277     -0.024695
     -1.17610      2.04147     12.09121         0.001797      0.003403      0.000211
     -1.21122      2.12166     18.97358        -0.014246      0.021682      0.003296
      0.01787      5.51187      6.92875        -0.016601     -0.016024     -0.003515
      0.01013      5.51626     13.81194        -0.000718     -0.013330      0.001445
     -0.00686      5.51304      0.01365         0.009197     -0.012926     -0.009413
      4.76746      2.75613      6.92269         0.000787      0.013346     -0.001900
      4.75986      2.76060     13.80576         0.016380      0.016066      0.003853
      4.78417      2.75933     20.72092        -0.009196      0.012898      0.009357
      4.77003      2.70976      3.47132         0.001514      0.020658     -0.000457
      4.79628      2.76287     10.40367        -0.005336      0.004876      0.000710
      4.79230      2.74870     17.27153        -0.018542      0.004570      0.008736
     -0.01486      5.52372      3.46302         0.018280     -0.004628     -0.009087
     -0.01864      5.50954     10.33089         0.005417     -0.004858     -0.000613
      0.00751      5.56284     17.26326        -0.001413     -0.020917      0.000988
      3.66583      0.25183      1.72456         0.018569      0.004384     -0.007312
      3.67163      0.24486      8.63658        -0.001751     -0.002421     -0.000970
      3.66717      0.25528     15.55029         0.016805     -0.008213     -0.007129
      1.11032      8.01709      5.18432        -0.016500      0.012933      0.007478
      1.10607      8.02759     12.09795         0.002207      0.003557      0.000009
      1.11161      8.02059     19.00996        -0.018730     -0.003340      0.008588
      7.50840      3.04116      1.72717         0.009343     -0.011043      0.001430
      7.49652      3.05955      8.63633         0.000085     -0.003882      0.008074
      7.50320      3.06599     15.54712        -0.015351     -0.007504      0.021822
     -2.72564      5.20648      5.18749         0.013082      0.006971     -0.022374
     -2.71879      5.21284     12.09824        -0.000942      0.004368     -0.008042
     -2.73107      5.23138     19.00739        -0.009454      0.009099     -0.002083
      3.15974      4.97313      1.72072        -0.005943      0.016816      0.006738
      3.15500      4.96622      8.64716         0.001414     -0.000250      0.003098
      3.15415      4.95226     15.54000        -0.007523     -0.006379     -0.009989
      1.62338      3.32015      5.19449         0.008793      0.004392      0.007858
      1.62264      3.30617     12.08745         0.000315      0.000214     -0.005417
      1.61760      3.29926     19.01383         0.007927     -0.017822     -0.005871
      0.03250      0.01147      3.96146         0.001273     -0.000172      0.014092
     -4.76848      8.26818     13.44624        -0.001163      0.001550     -0.006462
      9.12218     -0.04636     20.01416        -0.013826      0.006705      0.008664
      0.42959      0.04627      0.71977         0.013787     -0.006903     -0.008255
      9.54604      0.00432      7.28824         0.001246     -0.001695      0.005977
     -4.80736      8.26095     16.77323        -0.001212      0.000287     -0.014162
 -----------------------------------------------------------------------------------
    total drift:                               -0.000625      0.000097     -0.000209


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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -934.62100427 eV

  energy  without entropy=     -934.62100427  energy(sigma->0) =     -934.62100427
 
 d Force = 0.1311275E-02[ 0.954E-03, 0.167E-02]  d Energy = 0.1329669E-02-0.184E-04
 d Force =-0.9517031E-01[-0.966E-01,-0.937E-01]  d Ewald  =-0.9516504E-01-0.527E-05


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


    POTLOK:  cpu time    0.04: real time    0.04


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


 stress matrix after NEB project (eV)
    -46.81193      0.48725      0.87142
      0.48725    -43.80132     -0.06617
      0.87142     -0.06617    -45.92231
  FORCES: max atom, RMS     0.047760    0.018306
  FORCE total and by dimension    0.210317    0.034517
  Stress total and by dimension   78.871879   46.811929
 Conjugate gradient step on ions:
 trial-energy change:   -0.001330  1 .order   -0.001311   -0.001668   -0.000954
  (g-gl).g = 0.154E-02      g.g   = 0.151E-02  gl.gl    = 0.169E-02
 g(Force)  = 0.151E-02   g(Stress)= 0.000E+00 ortho     =-0.406E-04
 gamma     =   0.91521
 trial     =   1.13343
 opt step  =   2.28863  (harmonic =   2.64938) maximal distance =0.00550667
 next E    =  -934.621510   (d E  =  -0.00184)


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


    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   :      61313.44 KBytes
  max/ min on nodes  :       5745.73       4782.32

    ORTHCH:  cpu time    0.25: real time    0.25
     LOOP+:  cpu time   12.80: real time   12.87


----------------------------------------- Iteration   45(   1)  ---------------------------------------


    POTLOK:  cpu time    0.03: real time    0.03
    SETDIJ:  cpu time    0.01: real time    0.01
     EDDAV:  cpu time    1.74: real time    1.74
       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    1.82: real time    1.83

 eigenvalue-minimisations  :  4176
 total energy-change (2. order) : 0.1556036E-02  (-0.1012494E+00)
 number of electron     864.0000011 magnetization 
 augmentation part      122.8595133 magnetization 

 Broyden mixing:
  rms(total) = 0.22256E-01    rms(broyden)= 0.22159E-01
  rms(prec ) = 0.22662E-01
  weight for this iteration     100.00

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      3158.96111844
  Ewald energy   TEWEN  =    -49542.11266015
  -Hartree energ DENC   =    -17289.73859100
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      3631.58307044
  PAW double counting   =    101745.46286913  -101741.70100227
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -8039.76053673
  atomic energy  EATOM  =     67142.68628395
  ---------------------------------------------------
  free energy    TOTEN  =      -934.61944819 eV

  energy without entropy =     -934.61944819  energy(sigma->0) =     -934.61944819


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




----------------------------------------- Iteration   45(   2)  ---------------------------------------


    POTLOK:  cpu time    0.03: real time    0.03
    SETDIJ:  cpu time    0.01: real time    0.01
    EDDIAG:  cpu time    0.34: real time    0.34
  RMM-DIIS:  cpu time    0.72: real time    0.73
    ORTHCH:  cpu time    0.12: real time    0.12
       DOS:  cpu time    0.00: real time    0.00
    CHARGE:  cpu time    0.04: real time    0.04
    MIXING:  cpu time    0.00: real time    0.00
    --------------------------------------------
      LOOP:  cpu time    1.27: real time    1.28

 eigenvalue-minimisations  :  4176
 total energy-change (2. order) :-0.2420764E-02  (-0.2761532E-02)
 number of electron     864.0000011 magnetization 
 augmentation part      122.8595206 magnetization 

 Broyden mixing:
  rms(total) = 0.88189E-02    rms(broyden)= 0.87880E-02
  rms(prec ) = 0.92574E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.9734
  0.9734

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      3158.96111844
  Ewald energy   TEWEN  =    -49542.11266015
  -Hartree energ DENC   =    -17289.72665964
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      3631.58400578
  PAW double counting   =    101744.06709165  -101740.30654358
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -8039.77450540
  atomic energy  EATOM  =     67142.68628395
  ---------------------------------------------------
  free energy    TOTEN  =      -934.62186896 eV

  energy without entropy =     -934.62186896  energy(sigma->0) =     -934.62186896


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




----------------------------------------- Iteration   45(   3)  ---------------------------------------


    POTLOK:  cpu time    0.03: real time    0.03
    SETDIJ:  cpu time    0.01: real time    0.01
    EDDIAG:  cpu time    0.34: real time    0.34
  RMM-DIIS:  cpu time    0.90: real time    0.91
    ORTHCH:  cpu time    0.12: real time    0.12
       DOS:  cpu time    0.00: real time    0.00
    CHARGE:  cpu time    0.04: real time    0.04
    MIXING:  cpu time    0.00: real time    0.00
    --------------------------------------------
      LOOP:  cpu time    1.44: real time    1.45

 eigenvalue-minimisations  :  5125
 total energy-change (2. order) : 0.1907026E-03  (-0.8798280E-04)
 number of electron     864.0000011 magnetization 
 augmentation part      122.8594688 magnetization 

 Broyden mixing:
  rms(total) = 0.55151E-02    rms(broyden)= 0.55108E-02
  rms(prec ) = 0.58137E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.6454
  1.0475  2.2432

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      3158.96111844
  Ewald energy   TEWEN  =    -49542.11266015
  -Hartree energ DENC   =    -17289.71850272
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      3631.58458546
  PAW double counting   =    101743.67276315  -101739.91258057
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -8039.78268582
  atomic energy  EATOM  =     67142.68628395
  ---------------------------------------------------
  free energy    TOTEN  =      -934.62167825 eV

  energy without entropy =     -934.62167825  energy(sigma->0) =     -934.62167825


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




----------------------------------------- Iteration   45(   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  :  4419
 total energy-change (2. order) : 0.4405584E-04  (-0.5092365E-04)
 number of electron     864.0000011 magnetization 
 augmentation part      122.8593811 magnetization 

 Broyden mixing:
  rms(total) = 0.18556E-02    rms(broyden)= 0.18532E-02
  rms(prec ) = 0.19669E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.3292
  2.1960  0.8958  0.8958

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      3158.96111844
  Ewald energy   TEWEN  =    -49542.11266015
  -Hartree energ DENC   =    -17289.70885265
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      3631.58534095
  PAW double counting   =    101742.92460600  -101739.16455593
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -8039.79291481
  atomic energy  EATOM  =     67142.68628395
  ---------------------------------------------------
  free energy    TOTEN  =      -934.62163420 eV

  energy without entropy =     -934.62163420  energy(sigma->0) =     -934.62163420


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




----------------------------------------- Iteration   45(   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    1.17: real time    1.17
    ORTHCH:  cpu time    0.12: real time    0.12
       DOS:  cpu time    0.00: real time    0.00
    CHARGE:  cpu time    0.04: real time    0.04
    MIXING:  cpu time    0.00: real time    0.00
    --------------------------------------------
      LOOP:  cpu time    1.71: real time    1.72

 eigenvalue-minimisations  :  6583
 total energy-change (2. order) : 0.1092926E-04  (-0.3765291E-05)
 number of electron     864.0000011 magnetization 
 augmentation part      122.8593486 magnetization 

 Broyden mixing:
  rms(total) = 0.10049E-02    rms(broyden)= 0.10047E-02
  rms(prec ) = 0.10594E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.4164
  2.2713  0.8973  1.2485  1.2485

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      3158.96111844
  Ewald energy   TEWEN  =    -49542.11266015
  -Hartree energ DENC   =    -17289.70791582
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      3631.58527441
  PAW double counting   =    101742.83198258  -101739.07178794
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -8039.79391874
  atomic energy  EATOM  =     67142.68628395
  ---------------------------------------------------
  free energy    TOTEN  =      -934.62162327 eV

  energy without entropy =     -934.62162327  energy(sigma->0) =     -934.62162327


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




----------------------------------------- Iteration   45(   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    1.08: real time    1.09
    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    1.62: real time    1.63

 eigenvalue-minimisations  :  5889
 total energy-change (2. order) :-0.6064511E-06  (-0.2979995E-05)
 number of electron     864.0000011 magnetization 
 augmentation part      122.8593376 magnetization 

 Broyden mixing:
  rms(total) = 0.47504E-03    rms(broyden)= 0.47434E-03
  rms(prec ) = 0.50710E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.4022
  2.4289  1.0591  1.0591  1.2321  1.2321

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      3158.96111844
  Ewald energy   TEWEN  =    -49542.11266015
  -Hartree energ DENC   =    -17289.70646554
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      3631.58515973
  PAW double counting   =    101742.60435646  -101738.84364096
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -8039.79577580
  atomic energy  EATOM  =     67142.68628395
  ---------------------------------------------------
  free energy    TOTEN  =      -934.62162387 eV

  energy without entropy =     -934.62162387  energy(sigma->0) =     -934.62162387


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




----------------------------------------- Iteration   45(   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    0.92: real time    0.92
    ORTHCH:  cpu time    0.12: real time    0.12
       DOS:  cpu time    0.00: real time    0.00
    --------------------------------------------
      LOOP:  cpu time    1.42: real time    1.43

 eigenvalue-minimisations  :  4916
 total energy-change (2. order) :-0.1017615E-06  (-0.9162539E-06)
 number of electron     864.0000011 magnetization 
 augmentation part      122.8593376 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      3158.96111844
  Ewald energy   TEWEN  =    -49542.11266015
  -Hartree energ DENC   =    -17289.70678867
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      3631.58523089
  PAW double counting   =    101742.60722747  -101738.84631522
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -8039.79572067
  atomic energy  EATOM  =     67142.68628395
  ---------------------------------------------------
  free energy    TOTEN  =      -934.62162398 eV

  energy without entropy =     -934.62162398  energy(sigma->0) =     -934.62162398


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




 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 -71.5238       2 -71.4771       3 -71.4916       4 -71.4908       5 -71.4748
       6 -71.5231       7 -71.5023       8 -71.4717       9 -71.4816      10 -71.4808
      11 -71.4695      12 -71.5010      13 -71.4881      14 -71.4465      15 -71.5032
      16 -71.5024      17 -71.4443      18 -71.4869      19 -71.4719      20 -71.4844
      21 -71.5100      22 -71.5117      23 -71.4854      24 -71.4731      25 -71.4872
      26 -71.4907      27 -71.5278      28 -71.5293      29 -71.4918      30 -71.4885
      31 -71.5129      32 -71.4830      33 -71.5082      34 -71.5097      35 -71.4844
      36 -71.5142      37 -71.7551      38 -71.7322      39 -71.6800      40 -71.6844
      41 -71.7358      42 -71.7589      43 -71.7271      44 -71.7206      45 -71.6991
      46 -71.7041      47 -71.7239      48 -71.7308      49 -71.7210      50 -71.7267
      51 -71.7073      52 -71.7117      53 -71.7302      54 -71.7251      55 -71.7093
      56 -71.7004      57 -71.7037      58 -71.7021      59 -71.6980      60 -71.7071
      61 -71.7527      62 -71.6961      63 -71.6884      64 -71.6865      65 -71.6939
      66 -71.7506      67 -71.7365      68 -71.6841      69 -71.6969      70 -71.6952
      71 -71.6816      72 -71.7342      73 -71.3275      74 -71.0877      75 -71.1486
      76 -71.1490      77 -71.0871      78 -71.3279      79 -44.6555      80 -44.5813
      81 -44.6163      82 -44.6170      83 -44.5811      84 -44.6559      85 -44.7197
      86 -44.5989      87 -44.6139      88 -44.6149      89 -44.5988      90 -44.7200
      91 -44.6026      92 -44.5905      93 -44.6271      94 -44.6276      95 -44.5902
      96 -44.6029      97 -44.7878      98 -44.9452      99 -44.8838     100 -44.9493
     101 -44.7908     102 -44.8873     103 -44.8439     104 -44.8638     105 -44.9066
     106 -44.9036     107 -44.8607     108 -44.8397     109 -86.5729     110 -86.5444
     111 -86.5417     112 -86.5418     113 -86.5437     114 -86.5730     115 -86.5769
     116 -86.5427     117 -86.5291     118 -86.5290     119 -86.5420     120 -86.5767
     121 -86.5609     122 -86.5327     123 -86.5453     124 -86.5456     125 -86.5320
     126 -86.5605     127 -35.7995     128 -35.7666     129 -36.2355     130 -36.2338
     131 -35.7665     132 -35.7982
 
 
 
 E-fermi :   2.0582     XC(G=0): -10.0062     alpha+bet :-11.5698


 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -36.0561      2.00000
      2     -36.0521      2.00000
      3     -36.0219      2.00000
      4     -36.0189      2.00000
      5     -36.0015      2.00000
      6     -35.9981      2.00000
      7     -35.9852      2.00000
      8     -35.9821      2.00000
      9     -35.9610      2.00000
     10     -35.9569      2.00000
     11     -35.9133      2.00000
     12     -35.9104      2.00000
     13     -35.8382      2.00000
     14     -35.8379      2.00000
     15     -35.7846      2.00000
     16     -35.7842      2.00000
     17     -35.7510      2.00000
     18     -35.7505      2.00000
     19     -35.7406      2.00000
     20     -35.7398      2.00000
     21     -35.7387      2.00000
     22     -35.7379      2.00000
     23     -35.7330      2.00000
     24     -35.7327      2.00000
     25     -35.7223      2.00000
     26     -35.7216      2.00000
     27     -35.7135      2.00000
     28     -35.7132      2.00000
     29     -35.7055      2.00000
     30     -35.7049      2.00000
     31     -18.3213      2.00000
     32     -18.3015      2.00000
     33     -18.2946      2.00000
     34     -18.2819      2.00000
     35     -18.2700      2.00000
     36     -18.2570      2.00000
     37     -18.2563      2.00000
     38     -18.2467      2.00000
     39     -18.2431      2.00000
     40     -18.2251      2.00000
     41     -18.2214      2.00000
     42     -18.1729      2.00000
     43     -18.1676      2.00000
     44     -18.1552      2.00000
     45     -18.1498      2.00000
     46     -18.1490      2.00000
     47     -18.0710      2.00000
     48     -18.0634      2.00000
     49     -17.5644      2.00000
     50     -17.4519      2.00000
     51     -17.4435      2.00000
     52     -17.3010      2.00000
     53     -17.2954      2.00000
     54     -17.2724      2.00000
     55     -17.2472      2.00000
     56     -17.2432      2.00000
     57     -17.2351      2.00000
     58     -17.2337      2.00000
     59     -17.2279      2.00000
     60     -17.2268      2.00000
     61     -17.2111      2.00000
     62     -17.1874      2.00000
     63     -17.1847      2.00000
     64     -17.1804      2.00000
     65     -17.1799      2.00000
     66     -17.1721      2.00000
     67     -17.1615      2.00000
     68     -17.1472      2.00000
     69     -17.1299      2.00000
     70     -17.1135      2.00000
     71     -17.1081      2.00000
     72     -17.1062      2.00000
     73     -17.0882      2.00000
     74     -17.0858      2.00000
     75     -17.0809      2.00000
     76     -17.0777      2.00000
     77     -17.0750      2.00000
     78     -17.0728      2.00000
     79     -17.0699      2.00000
     80     -17.0567      2.00000
     81     -17.0537      2.00000
     82     -17.0442      2.00000
     83     -17.0430      2.00000
     84     -17.0403      2.00000
     85     -17.0380      2.00000
     86     -17.0302      2.00000
     87     -17.0286      2.00000
     88     -17.0043      2.00000
     89     -16.9930      2.00000
     90     -16.9640      2.00000
     91     -16.9614      2.00000
     92     -16.9520      2.00000
     93     -16.9356      2.00000
     94     -16.9352      2.00000
     95     -16.9279      2.00000
     96     -16.9199      2.00000
     97     -16.9100      2.00000
     98     -16.8976      2.00000
     99     -16.8921      2.00000
    100     -16.8910      2.00000
    101     -16.8868      2.00000
    102     -16.8818      2.00000
    103     -16.8809      2.00000
    104     -16.8757      2.00000
    105     -16.8749      2.00000
    106     -16.8679      2.00000
    107     -16.8628      2.00000
    108     -16.8615      2.00000
    109     -16.8539      2.00000
    110     -16.8484      2.00000
    111     -16.8476      2.00000
    112     -16.8458      2.00000
    113     -16.8411      2.00000
    114     -16.8380      2.00000
    115     -16.8344      2.00000
    116     -16.8027      2.00000
    117     -16.8010      2.00000
    118     -16.7911      2.00000
    119     -16.7807      2.00000
    120     -16.7741      2.00000
    121     -16.7704      2.00000
    122     -16.7368      2.00000
    123     -16.7293      2.00000
    124     -16.7012      2.00000
    125     -16.6954      2.00000
    126     -16.6924      2.00000
    127     -16.6858      2.00000
    128     -16.6823      2.00000
    129     -16.6807      2.00000
    130     -16.6739      2.00000
    131     -16.6428      2.00000
    132     -16.6423      2.00000
    133     -16.6405      2.00000
    134     -16.6282      2.00000
    135     -16.6128      2.00000
    136     -16.6112      2.00000
    137     -16.5949      2.00000
    138     -16.5897      2.00000
    139     -15.5855      2.00000
    140     -15.4444      2.00000
    141     -15.4419      2.00000
    142     -15.4342      2.00000
    143     -15.4200      2.00000
    144     -15.3901      2.00000
    145     -15.3800      2.00000
    146     -15.3782      2.00000
    147     -15.3737      2.00000
    148     -15.3554      2.00000
    149     -15.3513      2.00000
    150     -15.3488      2.00000
    151     -15.3250      2.00000
    152     -15.3155      2.00000
    153     -15.3134      2.00000
    154     -15.3019      2.00000
    155     -15.2550      2.00000
    156     -15.2455      2.00000
    157     -15.2381      2.00000
    158     -15.2309      2.00000
    159     -15.2301      2.00000
    160     -15.2234      2.00000
    161     -15.2213      2.00000
    162     -15.2057      2.00000
    163     -15.2023      2.00000
    164     -15.1915      2.00000
    165     -15.1884      2.00000
    166     -15.1864      2.00000
    167     -15.1839      2.00000
    168     -15.1801      2.00000
    169     -15.1703      2.00000
    170     -15.1698      2.00000
    171     -15.1679      2.00000
    172     -15.1615      2.00000
    173     -15.1461      2.00000
    174     -15.1375      2.00000
    175     -15.1105      2.00000
    176     -15.1002      2.00000
    177     -15.0907      2.00000
    178     -15.0905      2.00000
    179     -15.0840      2.00000
    180     -15.0829      2.00000
    181     -15.0791      2.00000
    182     -15.0586      2.00000
    183     -15.0551      2.00000
    184     -15.0426      2.00000
    185     -15.0383      2.00000
    186     -15.0338      2.00000
    187     -15.0329      2.00000
    188     -15.0169      2.00000
    189     -15.0128      2.00000
    190     -14.9667      2.00000
    191     -14.9520      2.00000
    192     -14.9466      2.00000
    193     -14.9310      2.00000
    194     -14.8160      2.00000
    195     -14.7433      2.00000
    196     -14.7228      2.00000
    197     -14.6536      2.00000
    198     -14.6404      2.00000
    199      -5.3274      2.00000
    200      -5.1829      2.00000
    201      -5.1753      2.00000
    202      -5.0011      2.00000
    203      -4.9966      2.00000
    204      -4.9354      2.00000
    205      -4.9230      2.00000
    206      -4.9150      2.00000
    207      -4.9073      2.00000
    208      -4.9040      2.00000
    209      -4.8935      2.00000
    210      -4.8517      2.00000
    211      -4.8492      2.00000
    212      -4.8271      2.00000
    213      -4.8214      2.00000
    214      -4.8199      2.00000
    215      -4.8163      2.00000
    216      -4.8136      2.00000
    217      -3.3040      2.00000
    218      -3.1326      2.00000
    219      -3.0822      2.00000
    220      -3.0742      2.00000
    221      -3.0368      2.00000
    222      -3.0203      2.00000
    223      -3.0188      2.00000
    224      -3.0169      2.00000
    225      -3.0049      2.00000
    226      -2.9946      2.00000
    227      -2.9944      2.00000
    228      -2.9810      2.00000
    229      -2.9802      2.00000
    230      -2.9683      2.00000
    231      -2.9655      2.00000
    232      -2.9314      2.00000
    233      -2.9299      2.00000
    234      -2.9271      2.00000
    235      -2.8670      2.00000
    236      -2.8440      2.00000
    237      -2.8151      2.00000
    238      -2.7782      2.00000
    239      -2.7752      2.00000
    240      -2.7521      2.00000
    241      -2.7475      2.00000
    242      -2.7162      2.00000
    243      -2.6911      2.00000
    244      -2.6560      2.00000
    245      -2.6525      2.00000
    246      -2.6411      2.00000
    247      -2.6385      2.00000
    248      -2.6305      2.00000
    249      -2.6058      2.00000
    250      -2.6015      2.00000
    251      -2.5737      2.00000
    252      -2.5591      2.00000
    253      -2.5509      2.00000
    254      -2.5472      2.00000
    255      -2.5442      2.00000
    256      -2.5395      2.00000
    257      -2.4874      2.00000
    258      -2.4804      2.00000
    259      -2.4711      2.00000
    260      -2.4646      2.00000
    261      -2.4558      2.00000
    262      -2.4543      2.00000
    263      -2.4434      2.00000
    264      -2.4355      2.00000
    265      -2.4192      2.00000
    266      -2.4171      2.00000
    267      -2.4135      2.00000
    268      -2.4126      2.00000
    269      -2.4014      2.00000
    270      -2.3607      2.00000
    271      -2.3372      2.00000
    272      -2.3183      2.00000
    273      -2.3142      2.00000
    274      -2.1589      2.00000
    275      -1.8671      2.00000
    276      -1.7512      2.00000
    277      -1.1065      2.00000
    278      -1.0869      2.00000
    279      -1.0850      2.00000
    280      -1.0636      2.00000
    281      -1.0443      2.00000
    282      -1.0087      2.00000
    283      -0.8872      2.00000
    284      -0.8700      2.00000
    285      -0.8678      2.00000
    286      -0.8598      2.00000
    287      -0.7937      2.00000
    288      -0.7840      2.00000
    289      -0.7426      2.00000
    290      -0.7381      2.00000
    291      -0.7181      2.00000
    292      -0.6921      2.00000
    293      -0.6835      2.00000
    294      -0.6796      2.00000
    295      -0.6744      2.00000
    296      -0.6682      2.00000
    297      -0.6608      2.00000
    298      -0.6143      2.00000
    299      -0.5296      2.00000
    300      -0.5179      2.00000
    301      -0.5091      2.00000
    302      -0.5091      2.00000
    303      -0.5031      2.00000
    304      -0.4973      2.00000
    305      -0.4903      2.00000
    306      -0.4666      2.00000
    307      -0.4632      2.00000
    308      -0.4623      2.00000
    309      -0.4611      2.00000
    310      -0.4491      2.00000
    311      -0.4364      2.00000
    312      -0.4029      2.00000
    313      -0.3984      2.00000
    314      -0.3827      2.00000
    315      -0.3703      2.00000
    316      -0.3571      2.00000
    317      -0.3540      2.00000
    318      -0.3457      2.00000
    319      -0.3451      2.00000
    320      -0.3271      2.00000
    321      -0.3224      2.00000
    322      -0.3106      2.00000
    323      -0.3011      2.00000
    324      -0.2744      2.00000
    325      -0.2676      2.00000
    326      -0.2665      2.00000
    327      -0.2583      2.00000
    328      -0.2445      2.00000
    329      -0.0642      2.00000
    330      -0.0546      2.00000
    331       0.0121      2.00000
    332       0.0201      2.00000
    333       0.0399      2.00000
    334       0.0439      2.00000
    335       0.0471      2.00000
    336       0.0506      2.00000
    337       0.0539      2.00000
    338       0.0947      2.00000
    339       0.1079      2.00000
    340       0.1221      2.00000
    341       0.1230      2.00000
    342       0.1268      2.00000
    343       0.1416      2.00000
    344       0.1762      2.00000
    345       0.1807      2.00000
    346       0.1812      2.00000
    347       0.1933      2.00000
    348       0.1986      2.00000
    349       0.2028      2.00000
    350       0.2034      2.00000
    351       0.2312      2.00000
    352       0.2404      2.00000
    353       0.2562      2.00000
    354       0.2706      2.00000
    355       0.2717      2.00000
    356       0.2786      2.00000
    357       0.2834      2.00000
    358       0.3057      2.00000
    359       0.3764      2.00000
    360       0.3903      2.00000
    361       0.4000      2.00000
    362       0.4061      2.00000
    363       0.4204      2.00000
    364       0.4604      2.00000
    365       0.4702      2.00000
    366       0.6839      2.00000
    367       0.8715      2.00000
    368       0.8809      2.00000
    369       0.9156      2.00000
    370       0.9342      2.00000
    371       0.9526      2.00000
    372       0.9650      2.00000
    373       0.9695      2.00000
    374       0.9772      2.00000
    375       0.9877      2.00000
    376       0.9960      2.00000
    377       1.0224      2.00000
    378       1.0328      2.00000
    379       1.0651      2.00000
    380       1.1179      2.00000
    381       1.1390      2.00000
    382       1.1872      2.00000
    383       1.1915      2.00000
    384       1.2081      2.00000
    385       1.2381      2.00000
    386       1.2472      2.00000
    387       1.2520      2.00000
    388       1.2544      2.00000
    389       1.2565      2.00000
    390       1.2617      2.00000
    391       1.2666      2.00000
    392       1.2692      2.00000
    393       1.2976      2.00000
    394       1.3038      2.00000
    395       1.3070      2.00000
    396       1.3126      2.00000
    397       1.3178      2.00000
    398       1.3338      2.00000
    399       1.3587      2.00000
    400       1.3787      2.00000
    401       1.3899      2.00000
    402       1.3927      2.00000
    403       1.3964      2.00000
    404       1.4217      2.00000
    405       1.4285      2.00000
    406       1.4495      2.00000
    407       1.4509      2.00000
    408       1.4798      2.00000
    409       1.4919      2.00000
    410       1.5171      2.00000
    411       1.5360      2.00000
    412       1.5429      2.00000
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    522       9.8701      0.00000

 k-point     3 :       0.0000    0.5000    0.0000
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      2     -36.0521      2.00000
      3     -36.0219      2.00000
      4     -36.0189      2.00000
      5     -36.0015      2.00000
      6     -35.9981      2.00000
      7     -35.9852      2.00000
      8     -35.9821      2.00000
      9     -35.9610      2.00000
     10     -35.9569      2.00000
     11     -35.9133      2.00000
     12     -35.9104      2.00000
     13     -35.8382      2.00000
     14     -35.8379      2.00000
     15     -35.7846      2.00000
     16     -35.7842      2.00000
     17     -35.7510      2.00000
     18     -35.7505      2.00000
     19     -35.7406      2.00000
     20     -35.7398      2.00000
     21     -35.7387      2.00000
     22     -35.7378      2.00000
     23     -35.7330      2.00000
     24     -35.7327      2.00000
     25     -35.7223      2.00000
     26     -35.7216      2.00000
     27     -35.7135      2.00000
     28     -35.7132      2.00000
     29     -35.7055      2.00000
     30     -35.7049      2.00000
     31     -18.3178      2.00000
     32     -18.3073      2.00000
     33     -18.2990      2.00000
     34     -18.2960      2.00000
     35     -18.2827      2.00000
     36     -18.2737      2.00000
     37     -18.2617      2.00000
     38     -18.2369      2.00000
     39     -18.2319      2.00000
     40     -18.2130      2.00000
     41     -18.2114      2.00000
     42     -18.2075      2.00000
     43     -18.1637      2.00000
     44     -18.1561      2.00000
     45     -18.1319      2.00000
     46     -18.1301      2.00000
     47     -18.1179      2.00000
     48     -18.0315      2.00000
     49     -17.4123      2.00000
     50     -17.3970      2.00000
     51     -17.3715      2.00000
     52     -17.3636      2.00000
     53     -17.3509      2.00000
     54     -17.3471      2.00000
     55     -17.2643      2.00000
     56     -17.2512      2.00000
     57     -17.2406      2.00000
     58     -17.2396      2.00000
     59     -17.2230      2.00000
     60     -17.2116      2.00000
     61     -17.2111      2.00000
     62     -17.2011      2.00000
     63     -17.1897      2.00000
     64     -17.1888      2.00000
     65     -17.1809      2.00000
     66     -17.1616      2.00000
     67     -17.1515      2.00000
     68     -17.1480      2.00000
     69     -17.1391      2.00000
     70     -17.1278      2.00000
     71     -17.1258      2.00000
     72     -17.1199      2.00000
     73     -17.1159      2.00000
     74     -17.1104      2.00000
     75     -17.1034      2.00000
     76     -17.0819      2.00000
     77     -17.0748      2.00000
     78     -17.0591      2.00000
     79     -17.0573      2.00000
     80     -17.0508      2.00000
     81     -17.0482      2.00000
     82     -17.0427      2.00000
     83     -17.0415      2.00000
     84     -17.0364      2.00000
     85     -17.0178      2.00000
     86     -17.0163      2.00000
     87     -17.0036      2.00000
     88     -16.9913      2.00000
     89     -16.9850      2.00000
     90     -16.9771      2.00000
     91     -16.9555      2.00000
     92     -16.9521      2.00000
     93     -16.9406      2.00000
     94     -16.9334      2.00000
     95     -16.9245      2.00000
     96     -16.9183      2.00000
     97     -16.9109      2.00000
     98     -16.9063      2.00000
     99     -16.8985      2.00000
    100     -16.8967      2.00000
    101     -16.8890      2.00000
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    103     -16.8841      2.00000
    104     -16.8765      2.00000
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    110     -16.8461      2.00000
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    112     -16.8423      2.00000
    113     -16.8397      2.00000
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    116     -16.8033      2.00000
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    120     -16.7799      2.00000
    121     -16.7726      2.00000
    122     -16.7693      2.00000
    123     -16.7293      2.00000
    124     -16.7194      2.00000
    125     -16.7179      2.00000
    126     -16.7050      2.00000
    127     -16.6821      2.00000
    128     -16.6770      2.00000
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    150     -15.3392      2.00000
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    166     -15.1903      2.00000
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    168     -15.1690      2.00000
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    171     -15.1356      2.00000
    172     -15.1306      2.00000
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    180     -15.0723      2.00000
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    184     -15.0534      2.00000
    185     -15.0518      2.00000
    186     -15.0378      2.00000
    187     -15.0367      2.00000
    188     -14.9973      2.00000
    189     -14.9960      2.00000
    190     -14.9724      2.00000
    191     -14.9708      2.00000
    192     -14.9527      2.00000
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    194     -14.8060      2.00000
    195     -14.7270      2.00000
    196     -14.7164      2.00000
    197     -14.6535      2.00000
    198     -14.6437      2.00000
    199      -5.1953      2.00000
    200      -5.1223      2.00000
    201      -5.0870      2.00000
    202      -5.0744      2.00000
    203      -5.0086      2.00000
    204      -4.9995      2.00000
    205      -4.9933      2.00000
    206      -4.9375      2.00000
    207      -4.9285      2.00000
    208      -4.9245      2.00000
    209      -4.9075      2.00000
    210      -4.9049      2.00000
    211      -4.8532      2.00000
    212      -4.8402      2.00000
    213      -4.8269      2.00000
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    216      -4.7390      2.00000
    217      -3.2994      2.00000
    218      -3.2859      2.00000
    219      -3.2539      2.00000
    220      -3.2157      2.00000
    221      -3.2067      2.00000
    222      -3.1955      2.00000
    223      -3.1934      2.00000
    224      -3.0218      2.00000
    225      -2.9920      2.00000
    226      -2.9866      2.00000
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    228      -2.9550      2.00000
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    230      -2.9181      2.00000
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    236      -2.8501      2.00000
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    238      -2.8273      2.00000
    239      -2.8218      2.00000
    240      -2.7961      2.00000
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    256      -2.4765      2.00000
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    263      -2.4097      2.00000
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    340       0.1002      2.00000
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    522       9.8619      0.00000

 k-point     4 :       0.5000    0.5000    0.0000
  band No.  band energies     occupation 
      1     -36.0561      2.00000
      2     -36.0521      2.00000
      3     -36.0219      2.00000
      4     -36.0189      2.00000
      5     -36.0015      2.00000
      6     -35.9981      2.00000
      7     -35.9852      2.00000
      8     -35.9821      2.00000
      9     -35.9610      2.00000
     10     -35.9569      2.00000
     11     -35.9133      2.00000
     12     -35.9104      2.00000
     13     -35.8382      2.00000
     14     -35.8379      2.00000
     15     -35.7846      2.00000
     16     -35.7842      2.00000
     17     -35.7510      2.00000
     18     -35.7505      2.00000
     19     -35.7406      2.00000
     20     -35.7399      2.00000
     21     -35.7387      2.00000
     22     -35.7378      2.00000
     23     -35.7330      2.00000
     24     -35.7327      2.00000
     25     -35.7223      2.00000
     26     -35.7216      2.00000
     27     -35.7135      2.00000
     28     -35.7132      2.00000
     29     -35.7055      2.00000
     30     -35.7049      2.00000
     31     -18.3183      2.00000
     32     -18.3176      2.00000
     33     -18.2952      2.00000
     34     -18.2937      2.00000
     35     -18.2829      2.00000
     36     -18.2794      2.00000
     37     -18.2346      2.00000
     38     -18.2343      2.00000
     39     -18.2258      2.00000
     40     -18.2255      2.00000
     41     -18.2215      2.00000
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    522       9.8731      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
 12.379 -15.078   0.025  -0.065  -0.043  -0.031   0.081   0.054
-15.078  18.385  -0.032   0.082   0.055   0.040  -0.104  -0.069
  0.025  -0.032  -8.572   0.027   0.020  10.315  -0.036  -0.027
 -0.065   0.082   0.027  -8.646  -0.053  -0.036  10.415   0.071
 -0.043   0.055   0.020  -0.053  -8.602  -0.027   0.071  10.356
 -0.031   0.040  10.315  -0.036  -0.027 -12.264   0.049   0.037
  0.081  -0.104  -0.036  10.415   0.071   0.049 -12.398  -0.096
  0.054  -0.069  -0.027   0.071  10.356   0.037  -0.096 -12.319
 total augmentation occupancy for first ion, spin component:           1
  2.913   0.519  -0.092   0.245   0.165  -0.040   0.108   0.072
  0.519   0.137  -0.087   0.230   0.153  -0.021   0.060   0.040
 -0.092  -0.087   2.209  -0.039  -0.044   0.263  -0.038  -0.031
  0.245   0.230  -0.039   2.370   0.109  -0.038   0.374   0.079
  0.165   0.153  -0.044   0.109   2.258  -0.031   0.080   0.305
 -0.040  -0.021   0.263  -0.038  -0.031   0.036  -0.012  -0.009
  0.108   0.060  -0.038   0.374   0.080  -0.012   0.069   0.024
  0.072   0.040  -0.031   0.079   0.305  -0.009   0.024   0.048


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


    CHARGE:  cpu time    0.04: real time    0.05
    FORLOC:  cpu time    0.01: real time    0.01
    FORNL :  cpu time    0.44: real time    0.44
    STRESS:  cpu time    1.33: real time    1.33
    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  3158.96112  3158.96112  3158.96112
  Ewald  -16837.22953-16852.80344-15852.54836    13.72340    10.06657   -67.72989
  Hartree  5621.36059  5609.22138  6059.12314     6.02506     5.13559   -16.67063
  E(xc)   -4053.15950 -4053.25605 -4048.52896     0.05257    -0.01626    -0.27237
  Local   -2046.58130 -2023.34326 -3387.94008   -18.52449   -16.56871    67.44193
  n-local -2180.35520 -2180.96952 -2195.66735    -0.12266     0.40392     0.04180
  augment  1163.97918  1164.37037  1164.06225    -0.03677     0.06354     1.05129
  Kinetic 15126.21563 15133.99216 15056.65795    -0.60407     0.80809    16.92669
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total     -46.80902   -43.82725   -45.88030     0.51304    -0.10726     0.78882
  in kB     -45.77328   -42.85748   -44.86511     0.50169    -0.10488     0.77137
  external pressure =      -44.50 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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   -.109E+02 -.410E+02 -.702E+01   0.120E+02 0.404E+02 0.692E+01   -.110E+01 0.613E+00 0.109E+00   0.250E-03 0.482E-04 -.491E-03
   -.836E+01 -.395E+02 0.715E+01   0.948E+01 0.387E+02 -.706E+01   -.112E+01 0.818E+00 -.989E-01   0.162E-04 0.146E-03 0.358E-03
   -.829E+01 -.408E+02 -.562E+00   0.915E+01 0.402E+02 0.406E+00   -.860E+00 0.549E+00 0.164E+00   -.383E-03 0.146E-03 -.230E-03
   -.372E+02 -.111E+02 -.393E+01   0.373E+02 0.969E+01 0.381E+01   -.206E-01 0.136E+01 0.109E+00   -.381E-03 -.169E-03 0.335E-03
   -.401E+02 -.118E+02 -.663E+01   0.399E+02 0.104E+02 0.649E+01   0.220E+00 0.136E+01 0.153E+00   -.695E-04 0.949E-04 -.306E-03
   -.413E+02 -.130E+02 0.929E+01   0.412E+02 0.118E+02 -.921E+01   0.488E-01 0.118E+01 -.850E-01   -.186E-03 -.448E-04 0.603E-03
   0.411E+02 0.129E+02 -.928E+01   -.411E+02 -.117E+02 0.920E+01   -.183E-01 -.116E+01 0.820E-01   0.615E-04 -.222E-04 -.542E-03
   0.401E+02 0.117E+02 0.662E+01   -.398E+02 -.104E+02 -.648E+01   -.195E+00 -.134E+01 -.149E+00   -.679E-04 -.163E-03 0.189E-03
   0.371E+02 0.110E+02 0.394E+01   -.372E+02 -.964E+01 -.382E+01   0.449E-01 -.134E+01 -.110E+00   0.270E-03 0.100E-03 -.280E-03
   0.292E+02 -.293E+02 -.360E+01   -.280E+02 0.300E+02 0.348E+01   -.114E+01 -.657E+00 0.110E+00   -.737E-04 0.527E-03 -.540E-03
   0.302E+02 -.285E+02 -.787E+01   -.289E+02 0.291E+02 0.764E+01   -.132E+01 -.510E+00 0.233E+00   0.354E-03 0.665E-05 -.618E-03
   0.312E+02 -.296E+02 0.866E+01   -.302E+02 0.301E+02 -.860E+01   -.102E+01 -.473E+00 -.552E-01   -.709E-04 -.416E-03 -.189E-03
   -.310E+02 0.296E+02 -.864E+01   0.300E+02 -.301E+02 0.859E+01   0.985E+00 0.489E+00 0.534E-01   0.193E-03 0.344E-03 0.253E-03
   -.302E+02 0.285E+02 0.786E+01   0.289E+02 -.290E+02 -.763E+01   0.129E+01 0.523E+00 -.229E+00   -.236E-03 -.893E-04 0.490E-03
   -.291E+02 0.293E+02 0.360E+01   0.279E+02 -.299E+02 -.349E+01   0.112E+01 0.669E+00 -.110E+00   0.184E-03 -.610E-03 0.593E-03
   -.102E+01 -.347E+00 0.722E+02   0.118E+01 0.404E+00 -.800E+02   -.161E+00 -.568E-01 0.786E+01   0.626E-05 -.385E-05 0.476E-04
   -.330E-01 0.434E-01 -.707E+02   0.525E-01 -.486E-01 0.786E+02   -.195E-01 0.605E-02 -.790E+01   -.369E-04 0.273E-04 0.134E-03
   0.204E+02 0.208E+01 -.659E+02   -.234E+02 -.244E+01 0.731E+02   0.301E+01 0.365E+00 -.718E+01   0.112E-04 -.148E-04 0.406E-04
   -.204E+02 -.209E+01 0.660E+02   0.234E+02 0.245E+01 -.731E+02   -.299E+01 -.364E+00 0.719E+01   -.851E-05 0.162E-04 -.203E-04
   0.395E-01 -.460E-01 0.707E+02   -.598E-01 0.516E-01 -.786E+02   0.205E-01 -.663E-02 0.790E+01   0.370E-04 -.276E-04 -.124E-03
   0.103E+01 0.351E+00 -.721E+02   -.119E+01 -.408E+00 0.800E+02   0.162E+00 0.572E-01 -.785E+01   -.488E-05 0.545E-05 -.402E-04
 -----------------------------------------------------------------------------------------------
   0.239E-01 -.154E-03 0.146E-01   0.238E-12 -.923E-12 -.256E-12   -.238E-01 0.672E-03 -.153E-01   -.966E-04 0.944E-06 0.193E-03
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      2.82488      0.70641      0.49644         0.041720     -0.035749      0.044238
      2.95521      0.74964      7.35405         0.002601     -0.002688     -0.006898
      2.83182      0.68069     14.31089        -0.013635     -0.006503      0.014560
      1.94560      7.59160      6.42382         0.011866      0.009206     -0.018635
      1.82261      7.52291     13.38047        -0.004639      0.006661      0.002583
      1.95287      7.56607     20.23801        -0.043734      0.040025     -0.047479
      7.51987      2.13895      0.46536        -0.010404     -0.001366     -0.040435
      7.44322      2.16838      7.36708        -0.004353     -0.007190     -0.004605
      7.56951      2.11843     14.31921        -0.014978      0.005500     -0.007976
     -2.79196      6.15402      6.41541         0.012959     -0.006845      0.006002
     -2.66563      6.10404     13.36752         0.002051      0.003703      0.000029
     -2.74244      6.13356     20.26923         0.008135     -0.001912      0.037767
      3.94195      5.40717      0.45033         0.015494     -0.012054      0.024968
      3.93925      5.34360      7.36120         0.010355      0.004206     -0.000812
      3.94004      5.45282     14.29689         0.012168     -0.000727      0.005515
      0.83753      2.81955      6.43766        -0.007822      0.000829     -0.009714
      0.83831      2.92875     13.37336        -0.006220     -0.004788     -0.003039
      0.83538      2.86525     20.28426        -0.012201      0.010834     -0.027139
      1.87853      7.55123      3.91733        -0.026799      0.015075     -0.001734
      1.99336      7.63000     10.88784        -0.003910     -0.011981     -0.000946
      1.86022      7.54202     17.73283        -0.025291      0.006159      0.031992
      2.91698      0.73014      3.00154         0.022911     -0.000905     -0.025656
      2.78431      0.64239      9.84668         0.003488      0.014960      0.000798
      2.89907      0.72127     16.81720         0.023793     -0.011855      0.007957
     -2.67969      6.10435      3.91894         0.006233      0.018266     -0.001030
     -2.77601      6.16211     10.86856        -0.006225     -0.001457      0.000646
     -2.77228      6.16743     17.76829         0.002192      0.011796     -0.034615
      7.54958      2.10521      2.96630        -0.004270     -0.015519      0.038171
      7.55388      2.11030      9.86602         0.003788     -0.000083     -0.000674
      7.45716      2.16809     16.81558        -0.008229     -0.021642      0.005767
      0.82287      2.88862      3.93666        -0.011108     -0.000211      0.020282
      0.82106      2.75342     10.87629        -0.000189     -0.003174      0.011988
      0.83182      2.78030     17.77938        -0.009945     -0.003025      0.010815
      3.94554      5.49201      2.95519         0.013779      0.002249     -0.007809
      3.95657      5.51909      9.85823         0.002850      0.002084     -0.011016
      3.95462      5.38371     16.79777         0.016245      0.000688     -0.014405
     -0.85777      4.03842      1.73256         0.014048      0.008205      0.008607
     -0.83922      4.02071      8.62353        -0.005705     -0.007087      0.006847
     -0.84909      4.04484     15.57334        -0.000053     -0.007323      0.003975
      5.62686      4.22780      5.16131        -0.017684     -0.007925     -0.004496
      5.61708      4.25185     12.11095        -0.009221     -0.005264     -0.007067
      5.63522      4.23423     19.00196        -0.027359     -0.019994     -0.008273
      1.70522      5.50994      1.71741        -0.025425     -0.002461     -0.008518
      1.71239      5.53736      8.63681         0.008634     -0.004828     -0.005033
      1.70897      5.50617     15.55423        -0.001686      0.001811      0.003250
      3.06838      2.76639      5.18024         0.022882     -0.009757     -0.003504
      3.06506      2.73498     12.09779         0.007691     -0.000944      0.004757
      3.07202      2.76262     19.01714         0.042564     -0.003646      0.008928
     -0.88611      6.99051      1.72981        -0.007358      0.026306     -0.003212
     -0.87073      6.98400      8.61058        -0.003335      0.014891     -0.006873
     -0.85860      6.99808     15.55716         0.000938      0.024356      0.001877
      5.63625      1.27406      5.17752        -0.005209     -0.001289     -0.002197
      5.64841      1.28830     12.12389         0.000378      0.002118      0.006907
      5.66368      1.28181     19.00466         0.004412     -0.009649      0.003540
      5.03325      1.01199      1.68031        -0.043139     -0.017341     -0.006918
      5.02628      1.01754      8.73237         0.005285     -0.000663     -0.015766
      5.01797      1.04144     15.51362        -0.007710     -0.005513      0.012711
     -0.24056      7.23105      5.22088         0.012383      0.010173     -0.012976
     -0.24858      7.25481     12.00223        -0.001568      0.006442      0.015822
     -0.25588      7.26044     19.05444         0.048456      0.023609      0.007485
      6.14377      3.80301      1.74800        -0.011162      0.001474      0.007387
      6.15240      3.85310      8.69438        -0.011217     -0.007312      0.017880
      6.14762      3.84220     15.49987        -0.017153     -0.015350     -0.005135
     -1.37004      4.43024      5.23474         0.010614      0.016822      0.004892
     -1.37461      4.41931     12.04030         0.004400      0.008109     -0.018020
     -1.36635      4.46947     18.98648         0.003416     -0.000351     -0.007327
      3.17524      3.41088      1.75981         0.018981      0.007261     -0.003604
      3.14388      3.40635      8.73263         0.006637     -0.003065     -0.005983
      3.15550      3.39018     15.51852         0.006770     -0.002703      0.002829
      1.62201      4.88230      5.21593        -0.004237     -0.005745     -0.002746
      1.63377      4.86610     12.00205        -0.003955     -0.003366      0.005861
      1.60202      4.86155     18.97474        -0.016025     -0.013708      0.003934
      0.06110     -0.00142      1.62289        -0.026726      0.024367     -0.008940
      9.54923      0.00300      8.26629         0.003525     -0.001563      0.007197
     -4.78781      8.26823     15.79350        -0.001482     -0.002993     -0.010378
      0.01309      0.00425      4.94114         0.001626      0.002532      0.013348
     -4.77157      8.26942     12.46820        -0.003695      0.001574     -0.009416
     -0.05997      0.00137     19.11171         0.027533     -0.023969      0.006660
      1.20792      2.14267      1.77929        -0.010431     -0.017791     -0.011145
      1.18621      2.04252      8.64828        -0.005240      0.005669      0.006072
      1.18810      2.07216     15.54536        -0.015230      0.010758     -0.006328
      3.58944      6.20020      5.18920         0.012979     -0.008797      0.006137
      3.59145      6.22988     12.08623         0.003135     -0.004114     -0.005344
      3.56949      6.12948     18.95518         0.008171      0.018986      0.010706
      7.19186     -0.00968      1.72642        -0.003081      0.001350      0.016409
      7.18929      0.00475      8.65159         0.004431     -0.001713     -0.005424
      7.14606      0.00231     15.54377         0.010488      0.008268     -0.018710
      2.40745     -0.00223      5.19081        -0.010639     -0.011259      0.018388
     -2.41161      8.26769     12.08292        -0.004588     -0.000980      0.006134
      2.36145      0.00971     19.00829         0.003134     -0.003916     -0.016674
     -3.56338      6.15010      1.76107         0.012624     -0.011017     -0.007191
      5.95398      6.23055      8.64279        -0.000496     -0.001538      0.003804
     -3.57974      6.20275     15.53322         0.003871     -0.004439      0.019895
     -1.19497      2.06977      5.20132        -0.001291      0.005575     -0.020120
     -1.17637      2.04186     12.09179         0.002985      0.002596     -0.003391
     -1.21147      2.12240     18.97350        -0.010013      0.012850      0.006633
      0.01611      5.51041      6.92857        -0.011647     -0.012525      0.002943
      0.00932      5.51605     13.81191         0.000271     -0.014334      0.003435
     -0.00873      5.51230      0.01338         0.012365     -0.010998     -0.005766
      4.76827      2.75633      6.92271        -0.000042      0.014417     -0.002805
      4.76161      2.76205     13.80595         0.011462      0.012498     -0.002279
      4.78603      2.76006     20.72118        -0.012312      0.011052      0.006188
      4.76948      2.70951      3.47061        -0.004409      0.016634      0.008123
      4.79559      2.76287     10.40356        -0.005408      0.002773      0.003107
      4.79093      2.74827     17.27171        -0.022568      0.003933      0.006693
     -0.01349      5.52417      3.46285         0.022395     -0.003945     -0.007794
     -0.01795      5.50953     10.33100         0.005449     -0.002637     -0.003297
      0.00805      5.56308     17.26398         0.004865     -0.016787     -0.008831
      3.66632      0.25205      1.72472         0.005886     -0.005518     -0.011358
      3.67192      0.24520      8.63629         0.004454     -0.034238      0.012803
      3.66667      0.25554     15.55030         0.012987     -0.030479     -0.013249
      1.11079      8.01718      5.18433        -0.008164     -0.000906      0.011338
      1.10577      8.02755     12.09818        -0.003645      0.006656     -0.008653
      1.11111      8.02070     19.00984        -0.003663     -0.024475      0.008417
      7.50824      3.04121      1.72795         0.005415     -0.022683     -0.010754
      7.49635      3.05912      8.63682         0.012845      0.015550      0.013303
      7.50261      3.06590     15.54791         0.020673      0.008342      0.000925
     -2.72533      5.20640      5.18671         0.005678      0.009225     -0.002911
     -2.71887      5.21311     12.09771         0.010959      0.000634     -0.008993
     -2.73114      5.23114     19.00661         0.017984      0.038853      0.009816
      3.15977      4.97375      1.71990        -0.012474      0.009486     -0.010137
      3.15543      4.96635      8.64683        -0.020945      0.009780      0.005113
      3.15423      4.95161     15.53914        -0.034311      0.012923     -0.003399
      1.62363      3.32063      5.19535         0.002842      0.001700      0.001929
      1.62246      3.30591     12.08772        -0.003260      0.003067     -0.002199
      1.61784      3.29849     19.01468        -0.012396      0.003157      0.009053
      0.03307      0.01174      3.96166         0.003482     -0.000359     -0.015408
     -4.76884      8.26840     13.44610        -0.000093      0.000889      0.010133
      9.11941     -0.04448     20.01428        -0.013003      0.004485      0.010998
      0.43237      0.04440      0.71963         0.011955     -0.004859     -0.008510
      9.54640      0.00409      7.28835         0.000206     -0.001044     -0.008165
     -4.80792      8.26069     16.77305        -0.003390      0.000437      0.012567
 -----------------------------------------------------------------------------------
    total drift:                                0.000013      0.000519     -0.000492


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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -934.62162398 eV

  energy  without entropy=     -934.62162398  energy(sigma->0) =     -934.62162398
 
 d Force = 0.6005269E-03[ 0.228E-03, 0.973E-03]  d Energy = 0.6197011E-03-0.192E-04
 d Force =-0.9995790E-01[-0.101E+00,-0.985E-01]  d Ewald  =-0.9995139E-01-0.651E-05


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


    POTLOK:  cpu time    0.04: real time    0.04


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


 stress matrix after NEB project (eV)
    -46.80902      0.51304      0.78882
      0.51304    -43.82725     -0.10726
      0.78882     -0.10726    -45.88030
  FORCES: max atom, RMS     0.075953    0.023062
  FORCE total and by dimension    0.264959    0.048456
  Stress total and by dimension   78.858788   46.809023


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


    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   :      61313.80 KBytes
  max/ min on nodes  :       5744.98       4782.74

    ORTHCH:  cpu time    0.24: real time    0.25
     LOOP+:  cpu time   12.88: real time   12.94


----------------------------------------- Iteration   46(   1)  ---------------------------------------


    POTLOK:  cpu time    0.03: real time    0.03
    SETDIJ:  cpu time    0.01: real time    0.01
     EDDAV:  cpu time    1.74: real time    1.74
       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    1.82: real time    1.83

 eigenvalue-minimisations  :  4176
 total energy-change (2. order) : 0.6296568E-03  (-0.9549074E-01)
 number of electron     864.0000016 magnetization 
 augmentation part      122.8599184 magnetization 

 Broyden mixing:
  rms(total) = 0.26245E-01    rms(broyden)= 0.26170E-01
  rms(prec ) = 0.26634E-01
  weight for this iteration     100.00

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      3158.96111844
  Ewald energy   TEWEN  =    -49541.54324326
  -Hartree energ DENC   =    -17290.16122511
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      3631.58790104
  PAW double counting   =    101742.56674893  -101738.80540970
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -8039.91316851
  atomic energy  EATOM  =     67142.68628395
  ---------------------------------------------------
  free energy    TOTEN  =      -934.62099422 eV

  energy without entropy =     -934.62099422  energy(sigma->0) =     -934.62099422


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




----------------------------------------- Iteration   46(   2)  ---------------------------------------


    POTLOK:  cpu time    0.03: real time    0.03
    SETDIJ:  cpu time    0.01: real time    0.01
    EDDIAG:  cpu time    0.34: real time    0.34
  RMM-DIIS:  cpu time    0.72: real time    0.73
    ORTHCH:  cpu time    0.12: real time    0.12
       DOS:  cpu time    0.00: real time    0.00
    CHARGE:  cpu time    0.04: real time    0.04
    MIXING:  cpu time    0.00: real time    0.00
    --------------------------------------------
      LOOP:  cpu time    1.27: real time    1.28

 eigenvalue-minimisations  :  4176
 total energy-change (2. order) :-0.2342252E-02  (-0.2725190E-02)
 number of electron     864.0000016 magnetization 
 augmentation part      122.8596539 magnetization 

 Broyden mixing:
  rms(total) = 0.93347E-02    rms(broyden)= 0.93050E-02
  rms(prec ) = 0.97993E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.0391
  1.0391

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      3158.96111844
  Ewald energy   TEWEN  =    -49541.54324326
  -Hartree energ DENC   =    -17290.21676745
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      3631.59171338
  PAW double counting   =    101750.94980608  -101747.18965141
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -8039.86259620
  atomic energy  EATOM  =     67142.68628395
  ---------------------------------------------------
  free energy    TOTEN  =      -934.62333647 eV

  energy without entropy =     -934.62333647  energy(sigma->0) =     -934.62333647


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




----------------------------------------- Iteration   46(   3)  ---------------------------------------


    POTLOK:  cpu time    0.03: real time    0.03
    SETDIJ:  cpu time    0.01: real time    0.01
    EDDIAG:  cpu time    0.34: real time    0.34
  RMM-DIIS:  cpu time    0.91: real time    0.92
    ORTHCH:  cpu time    0.12: real time    0.12
       DOS:  cpu time    0.00: real time    0.00
    CHARGE:  cpu time    0.04: real time    0.04
    MIXING:  cpu time    0.00: real time    0.00
    --------------------------------------------
      LOOP:  cpu time    1.46: real time    1.47

 eigenvalue-minimisations  :  5122
 total energy-change (2. order) : 0.2237703E-03  (-0.8962677E-04)
 number of electron     864.0000016 magnetization 
 augmentation part      122.8597563 magnetization 

 Broyden mixing:
  rms(total) = 0.55083E-02    rms(broyden)= 0.55037E-02
  rms(prec ) = 0.57973E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.6368
  1.0275  2.2461

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      3158.96111844
  Ewald energy   TEWEN  =    -49541.54324326
  -Hartree energ DENC   =    -17290.22206066
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      3631.59179606
  PAW double counting   =    101752.29660444  -101748.53820203
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -8039.85540964
  atomic energy  EATOM  =     67142.68628395
  ---------------------------------------------------
  free energy    TOTEN  =      -934.62311270 eV

  energy without entropy =     -934.62311270  energy(sigma->0) =     -934.62311270


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




----------------------------------------- Iteration   46(   4)  ---------------------------------------


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

 eigenvalue-minimisations  :  4545
 total energy-change (2. order) : 0.4317822E-04  (-0.4813875E-04)
 number of electron     864.0000016 magnetization 
 augmentation part      122.8599274 magnetization 

 Broyden mixing:
  rms(total) = 0.17819E-02    rms(broyden)= 0.17795E-02
  rms(prec ) = 0.18831E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.3946
  2.2091  0.9873  0.9873

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      3158.96111844
  Ewald energy   TEWEN  =    -49541.54324326
  -Hartree energ DENC   =    -17290.22959149
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      3631.59215689
  PAW double counting   =    101754.07432726  -101750.31849768
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -8039.84562363
  atomic energy  EATOM  =     67142.68628395
  ---------------------------------------------------
  free energy    TOTEN  =      -934.62306952 eV

  energy without entropy =     -934.62306952  energy(sigma->0) =     -934.62306952


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




----------------------------------------- Iteration   46(   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    1.14: real time    1.15
    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    1.69: real time    1.70

 eigenvalue-minimisations  :  6529
 total energy-change (2. order) : 0.8958843E-05  (-0.4321866E-05)
 number of electron     864.0000016 magnetization 
 augmentation part      122.8599022 magnetization 

 Broyden mixing:
  rms(total) = 0.88565E-03    rms(broyden)= 0.88538E-03
  rms(prec ) = 0.92698E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.4266
  2.3404  0.8480  1.2591  1.2591

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      3158.96111844
  Ewald energy   TEWEN  =    -49541.54324326
  -Hartree energ DENC   =    -17290.23096800
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      3631.59236648
  PAW double counting   =    101754.36414012  -101750.60838198
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -8039.84437632
  atomic energy  EATOM  =     67142.68628395
  ---------------------------------------------------
  free energy    TOTEN  =      -934.62306056 eV

  energy without entropy =     -934.62306056  energy(sigma->0) =     -934.62306056


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




----------------------------------------- Iteration   46(   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    1.08: real time    1.08
    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    1.62: real time    1.63

 eigenvalue-minimisations  :  5992
 total energy-change (2. order) :-0.6216433E-06  (-0.1989043E-05)
 number of electron     864.0000016 magnetization 
 augmentation part      122.8598161 magnetization 

 Broyden mixing:
  rms(total) = 0.39609E-03    rms(broyden)= 0.39575E-03
  rms(prec ) = 0.42191E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.4186
  2.4002  1.0692  1.1039  1.2598  1.2598

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      3158.96111844
  Ewald energy   TEWEN  =    -49541.54324326
  -Hartree energ DENC   =    -17290.23089380
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      3631.59248488
  PAW double counting   =    101754.74713717  -101750.99147531
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -8039.84447326
  atomic energy  EATOM  =     67142.68628395
  ---------------------------------------------------
  free energy    TOTEN  =      -934.62306118 eV

  energy without entropy =     -934.62306118  energy(sigma->0) =     -934.62306118


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




----------------------------------------- Iteration   46(   7)  ---------------------------------------


    POTLOK:  cpu time    0.03: real time    0.03
    SETDIJ:  cpu time    0.01: real time    0.01
    EDDIAG:  cpu time    0.34: real time    0.34
  RMM-DIIS:  cpu time    0.82: real time    0.83
    ORTHCH:  cpu time    0.12: real time    0.12
       DOS:  cpu time    0.00: real time    0.00
    --------------------------------------------
      LOOP:  cpu time    1.32: real time    1.33

 eigenvalue-minimisations  :  4281
 total energy-change (2. order) :-0.2485467E-06  (-0.6921702E-06)
 number of electron     864.0000016 magnetization 
 augmentation part      122.8598161 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      3158.96111844
  Ewald energy   TEWEN  =    -49541.54324326
  -Hartree energ DENC   =    -17290.22880881
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      3631.59236098
  PAW double counting   =    101754.77053072  -101751.01476929
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -8039.84653415
  atomic energy  EATOM  =     67142.68628395
  ---------------------------------------------------
  free energy    TOTEN  =      -934.62306143 eV

  energy without entropy =     -934.62306143  energy(sigma->0) =     -934.62306143


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




 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 -71.5204       2 -71.4723       3 -71.4855       4 -71.4864       5 -71.4735
       6 -71.5216       7 -71.5088       8 -71.4674       9 -71.4843      10 -71.4849
      11 -71.4688      12 -71.5096      13 -71.4919      14 -71.4442      15 -71.5016
      16 -71.5023      17 -71.4451      18 -71.4930      19 -71.4665      20 -71.4845
      21 -71.5024      22 -71.5011      23 -71.4838      24 -71.4653      25 -71.4917
      26 -71.4935      27 -71.5366      28 -71.5356      29 -71.4927      30 -71.4904
      31 -71.5115      32 -71.4854      33 -71.5110      34 -71.5099      35 -71.4848
      36 -71.5102      37 -71.7615      38 -71.7375      39 -71.6877      40 -71.6842
      41 -71.7349      42 -71.7589      43 -71.7306      44 -71.7243      45 -71.7032
      46 -71.6997      47 -71.7218      48 -71.7282      49 -71.7150      50 -71.7312
      51 -71.7096      52 -71.7061      53 -71.7288      54 -71.7124      55 -71.7055
      56 -71.6958      57 -71.6993      58 -71.7004      59 -71.6974      60 -71.7070
      61 -71.7579      62 -71.6947      63 -71.6901      64 -71.6915      65 -71.6965
      66 -71.7598      67 -71.7351      68 -71.6821      69 -71.6940      70 -71.6955
      71 -71.6837      72 -71.7368      73 -71.3261      74 -71.0869      75 -71.1479
      76 -71.1481      77 -71.0871      78 -71.3267      79 -44.6570      80 -44.5816
      81 -44.6165      82 -44.6165      83 -44.5815      84 -44.6571      85 -44.7204
      86 -44.5980      87 -44.6126      88 -44.6122      89 -44.5980      90 -44.7206
      91 -44.6062      92 -44.5900      93 -44.6274      94 -44.6271      95 -44.5899
      96 -44.6062      97 -44.7911      98 -44.9478      99 -44.8872     100 -44.9450
     101 -44.7889     102 -44.8849     103 -44.8416     104 -44.8614     105 -44.9019
     106 -44.9043     107 -44.8639     108 -44.8443     109 -86.5615     110 -86.5426
     111 -86.5366     112 -86.5365     113 -86.5429     114 -86.5619     115 -86.5862
     116 -86.5429     117 -86.5331     118 -86.5330     119 -86.5432     120 -86.5865
     121 -86.5624     122 -86.5326     123 -86.5443     124 -86.5443     125 -86.5328
     126 -86.5627     127 -35.7963     128 -35.7640     129 -36.2268     130 -36.2261
     131 -35.7641     132 -35.7963
 
 
 
 E-fermi :   2.0584     XC(G=0): -10.0062     alpha+bet :-11.5698


 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -36.0546      2.00000
      2     -36.0519      2.00000
      3     -36.0201      2.00000
      4     -36.0177      2.00000
      5     -36.0012      2.00000
      6     -35.9989      2.00000
      7     -35.9853      2.00000
      8     -35.9828      2.00000
      9     -35.9614      2.00000
     10     -35.9587      2.00000
     11     -35.9136      2.00000
     12     -35.9114      2.00000
     13     -35.8387      2.00000
     14     -35.8386      2.00000
     15     -35.7856      2.00000
     16     -35.7855      2.00000
     17     -35.7508      2.00000
     18     -35.7505      2.00000
     19     -35.7398      2.00000
     20     -35.7398      2.00000
     21     -35.7370      2.00000
     22     -35.7368      2.00000
     23     -35.7360      2.00000
     24     -35.7359      2.00000
     25     -35.7215      2.00000
     26     -35.7207      2.00000
     27     -35.7131      2.00000
     28     -35.7129      2.00000
     29     -35.7057      2.00000
     30     -35.7052      2.00000
     31     -18.3224      2.00000
     32     -18.3018      2.00000
     33     -18.2948      2.00000
     34     -18.2838      2.00000
     35     -18.2702      2.00000
     36     -18.2572      2.00000
     37     -18.2562      2.00000
     38     -18.2475      2.00000
     39     -18.2436      2.00000
     40     -18.2243      2.00000
     41     -18.2223      2.00000
     42     -18.1726      2.00000
     43     -18.1687      2.00000
     44     -18.1547      2.00000
     45     -18.1507      2.00000
     46     -18.1499      2.00000
     47     -18.0720      2.00000
     48     -18.0632      2.00000
     49     -17.5644      2.00000
     50     -17.4522      2.00000
     51     -17.4432      2.00000
     52     -17.3011      2.00000
     53     -17.2962      2.00000
     54     -17.2720      2.00000
     55     -17.2470      2.00000
     56     -17.2435      2.00000
     57     -17.2345      2.00000
     58     -17.2340      2.00000
     59     -17.2278      2.00000
     60     -17.2269      2.00000
     61     -17.2113      2.00000
     62     -17.1871      2.00000
     63     -17.1854      2.00000
     64     -17.1803      2.00000
     65     -17.1799      2.00000
     66     -17.1726      2.00000
     67     -17.1611      2.00000
     68     -17.1468      2.00000
     69     -17.1297      2.00000
     70     -17.1131      2.00000
     71     -17.1085      2.00000
     72     -17.1068      2.00000
     73     -17.0879      2.00000
     74     -17.0857      2.00000
     75     -17.0810      2.00000
     76     -17.0776      2.00000
     77     -17.0747      2.00000
     78     -17.0729      2.00000
     79     -17.0700      2.00000
     80     -17.0562      2.00000
     81     -17.0536      2.00000
     82     -17.0446      2.00000
     83     -17.0435      2.00000
     84     -17.0405      2.00000
     85     -17.0380      2.00000
     86     -17.0299      2.00000
     87     -17.0285      2.00000
     88     -17.0044      2.00000
     89     -16.9929      2.00000
     90     -16.9638      2.00000
     91     -16.9616      2.00000
     92     -16.9525      2.00000
     93     -16.9359      2.00000
     94     -16.9352      2.00000
     95     -16.9282      2.00000
     96     -16.9216      2.00000
     97     -16.9115      2.00000
     98     -16.8973      2.00000
     99     -16.8924      2.00000
    100     -16.8915      2.00000
    101     -16.8869      2.00000
    102     -16.8824      2.00000
    103     -16.8802      2.00000
    104     -16.8756      2.00000
    105     -16.8741      2.00000
    106     -16.8676      2.00000
    107     -16.8624      2.00000
    108     -16.8615      2.00000
    109     -16.8545      2.00000
    110     -16.8484      2.00000
    111     -16.8482      2.00000
    112     -16.8456      2.00000
    113     -16.8410      2.00000
    114     -16.8381      2.00000
    115     -16.8347      2.00000
    116     -16.8031      2.00000
    117     -16.8007      2.00000
    118     -16.7912      2.00000
    119     -16.7805      2.00000
    120     -16.7738      2.00000
    121     -16.7702      2.00000
    122     -16.7372      2.00000
    123     -16.7303      2.00000
    124     -16.7014      2.00000
    125     -16.6959      2.00000
    126     -16.6928      2.00000
    127     -16.6860      2.00000
    128     -16.6824      2.00000
    129     -16.6806      2.00000
    130     -16.6742      2.00000
    131     -16.6431      2.00000
    132     -16.6425      2.00000
    133     -16.6408      2.00000
    134     -16.6290      2.00000
    135     -16.6128      2.00000
    136     -16.6111      2.00000
    137     -16.5947      2.00000
    138     -16.5897      2.00000
    139     -15.5859      2.00000
    140     -15.4453      2.00000
    141     -15.4422      2.00000
    142     -15.4334      2.00000
    143     -15.4207      2.00000
    144     -15.3910      2.00000
    145     -15.3805      2.00000
    146     -15.3781      2.00000
    147     -15.3731      2.00000
    148     -15.3572      2.00000
    149     -15.3514      2.00000
    150     -15.3495      2.00000
    151     -15.3250      2.00000
    152     -15.3160      2.00000
    153     -15.3137      2.00000
    154     -15.3025      2.00000
    155     -15.2537      2.00000
    156     -15.2464      2.00000
    157     -15.2387      2.00000
    158     -15.2314      2.00000
    159     -15.2310      2.00000
    160     -15.2235      2.00000
    161     -15.2220      2.00000
    162     -15.2052      2.00000
    163     -15.2030      2.00000
    164     -15.1933      2.00000
    165     -15.1885      2.00000
    166     -15.1867      2.00000
    167     -15.1850      2.00000
    168     -15.1787      2.00000
    169     -15.1702      2.00000
    170     -15.1689      2.00000
    171     -15.1686      2.00000
    172     -15.1619      2.00000
    173     -15.1470      2.00000
    174     -15.1379      2.00000
    175     -15.1102      2.00000
    176     -15.0998      2.00000
    177     -15.0927      2.00000
    178     -15.0886      2.00000
    179     -15.0847      2.00000
    180     -15.0831      2.00000
    181     -15.0794      2.00000
    182     -15.0579      2.00000
    183     -15.0540      2.00000
    184     -15.0429      2.00000
    185     -15.0380      2.00000
    186     -15.0351      2.00000
    187     -15.0313      2.00000
    188     -15.0179      2.00000
    189     -15.0113      2.00000
    190     -14.9664      2.00000
    191     -14.9510      2.00000
    192     -14.9472      2.00000
    193     -14.9310      2.00000
    194     -14.8138      2.00000
    195     -14.7420      2.00000
    196     -14.7211      2.00000
    197     -14.6521      2.00000
    198     -14.6391      2.00000
    199      -5.3276      2.00000
    200      -5.1833      2.00000
    201      -5.1750      2.00000
    202      -5.0002      2.00000
    203      -4.9982      2.00000
    204      -4.9359      2.00000
    205      -4.9235      2.00000
    206      -4.9143      2.00000
    207      -4.9049      2.00000
    208      -4.9042      2.00000
    209      -4.8944      2.00000
    210      -4.8539      2.00000
    211      -4.8468      2.00000
    212      -4.8263      2.00000
    213      -4.8210      2.00000
    214      -4.8176      2.00000
    215      -4.8164      2.00000
    216      -4.8153      2.00000
    217      -3.3013      2.00000
    218      -3.1328      2.00000
    219      -3.0826      2.00000
    220      -3.0746      2.00000
    221      -3.0365      2.00000
    222      -3.0211      2.00000
    223      -3.0192      2.00000
    224      -3.0176      2.00000
    225      -3.0041      2.00000
    226      -2.9956      2.00000
    227      -2.9950      2.00000
    228      -2.9807      2.00000
    229      -2.9799      2.00000
    230      -2.9687      2.00000
    231      -2.9646      2.00000
    232      -2.9314      2.00000
    233      -2.9295      2.00000
    234      -2.9273      2.00000
    235      -2.8668      2.00000
    236      -2.8433      2.00000
    237      -2.8148      2.00000
    238      -2.7801      2.00000
    239      -2.7738      2.00000
    240      -2.7520      2.00000
    241      -2.7479      2.00000
    242      -2.7164      2.00000
    243      -2.6915      2.00000
    244      -2.6562      2.00000
    245      -2.6528      2.00000
    246      -2.6410      2.00000
    247      -2.6390      2.00000
    248      -2.6311      2.00000
    249      -2.6059      2.00000
    250      -2.6012      2.00000
    251      -2.5737      2.00000
    252      -2.5585      2.00000
    253      -2.5516      2.00000
    254      -2.5471      2.00000
    255      -2.5441      2.00000
    256      -2.5403      2.00000
    257      -2.4883      2.00000
    258      -2.4801      2.00000
    259      -2.4717      2.00000
    260      -2.4644      2.00000
    261      -2.4569      2.00000
    262      -2.4539      2.00000
    263      -2.4438      2.00000
    264      -2.4362      2.00000
    265      -2.4195      2.00000
    266      -2.4173      2.00000
    267      -2.4127      2.00000
    268      -2.4124      2.00000
    269      -2.4012      2.00000
    270      -2.3599      2.00000
    271      -2.3369      2.00000
    272      -2.3180      2.00000
    273      -2.3144      2.00000
    274      -2.1578      2.00000
    275      -1.8662      2.00000
    276      -1.7512      2.00000
    277      -1.1075      2.00000
    278      -1.0886      2.00000
    279      -1.0850      2.00000
    280      -1.0632      2.00000
    281      -1.0436      2.00000
    282      -1.0089      2.00000
    283      -0.8880      2.00000
    284      -0.8703      2.00000
    285      -0.8675      2.00000
    286      -0.8597      2.00000
    287      -0.7945      2.00000
    288      -0.7838      2.00000
    289      -0.7432      2.00000
    290      -0.7384      2.00000
    291      -0.7181      2.00000
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    450       8.7524      0.00000
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 k-point     4 :       0.5000    0.5000    0.0000
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      2     -36.0519      2.00000
      3     -36.0200      2.00000
      4     -36.0176      2.00000
      5     -36.0012      2.00000
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      8     -35.9828      2.00000
      9     -35.9614      2.00000
     10     -35.9587      2.00000
     11     -35.9136      2.00000
     12     -35.9114      2.00000
     13     -35.8387      2.00000
     14     -35.8386      2.00000
     15     -35.7856      2.00000
     16     -35.7855      2.00000
     17     -35.7508      2.00000
     18     -35.7505      2.00000
     19     -35.7399      2.00000
     20     -35.7398      2.00000
     21     -35.7370      2.00000
     22     -35.7368      2.00000
     23     -35.7360      2.00000
     24     -35.7359      2.00000
     25     -35.7215      2.00000
     26     -35.7207      2.00000
     27     -35.7131      2.00000
     28     -35.7129      2.00000
     29     -35.7057      2.00000
     30     -35.7052      2.00000
     31     -18.3201      2.00000
     32     -18.3195      2.00000
     33     -18.2953      2.00000
     34     -18.2933      2.00000
     35     -18.2830      2.00000
     36     -18.2798      2.00000
     37     -18.2350      2.00000
     38     -18.2328      2.00000
     39     -18.2273      2.00000
     40     -18.2254      2.00000
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     42     -18.2057      2.00000
     43     -18.1684      2.00000
     44     -18.1683      2.00000
     45     -18.1310      2.00000
     46     -18.1243      2.00000
     47     -18.1194      2.00000
     48     -18.0302      2.00000
     49     -17.4147      2.00000
     50     -17.3983      2.00000
     51     -17.3713      2.00000
     52     -17.3653      2.00000
     53     -17.3502      2.00000
     54     -17.3455      2.00000
     55     -17.2496      2.00000
     56     -17.2470      2.00000
     57     -17.2407      2.00000
     58     -17.2335      2.00000
     59     -17.2206      2.00000
     60     -17.2196      2.00000
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     62     -17.2029      2.00000
     63     -17.1941      2.00000
     64     -17.1842      2.00000
     65     -17.1770      2.00000
     66     -17.1574      2.00000
     67     -17.1515      2.00000
     68     -17.1453      2.00000
     69     -17.1418      2.00000
     70     -17.1374      2.00000
     71     -17.1302      2.00000
     72     -17.1178      2.00000
     73     -17.1136      2.00000
     74     -17.1105      2.00000
     75     -17.1088      2.00000
     76     -17.0880      2.00000
     77     -17.0741      2.00000
     78     -17.0622      2.00000
     79     -17.0604      2.00000
     80     -17.0552      2.00000
     81     -17.0496      2.00000
     82     -17.0418      2.00000
     83     -17.0355      2.00000
     84     -17.0335      2.00000
     85     -17.0178      2.00000
     86     -17.0155      2.00000
     87     -17.0100      2.00000
     88     -16.9901      2.00000
     89     -16.9891      2.00000
     90     -16.9761      2.00000
     91     -16.9515      2.00000
     92     -16.9487      2.00000
     93     -16.9354      2.00000
     94     -16.9312      2.00000
     95     -16.9248      2.00000
     96     -16.9103      2.00000
     97     -16.9093      2.00000
     98     -16.9035      2.00000
     99     -16.9004      2.00000
    100     -16.8990      2.00000
    101     -16.8967      2.00000
    102     -16.8867      2.00000
    103     -16.8849      2.00000
    104     -16.8842      2.00000
    105     -16.8777      2.00000
    106     -16.8731      2.00000
    107     -16.8694      2.00000
    108     -16.8631      2.00000
    109     -16.8516      2.00000
    110     -16.8498      2.00000
    111     -16.8480      2.00000
    112     -16.8402      2.00000
    113     -16.8384      2.00000
    114     -16.8282      2.00000
    115     -16.8190      2.00000
    116     -16.8048      2.00000
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    122     -16.7550      2.00000
    123     -16.7272      2.00000
    124     -16.7229      2.00000
    125     -16.7065      2.00000
    126     -16.7030      2.00000
    127     -16.6863      2.00000
    128     -16.6778      2.00000
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    130     -16.6619      2.00000
    131     -16.6428      2.00000
    132     -16.6421      2.00000
    133     -16.6293      2.00000
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    135     -16.6139      2.00000
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    140     -15.4862      2.00000
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    142     -15.4280      2.00000
    143     -15.4175      2.00000
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    145     -15.3887      2.00000
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    148     -15.3598      2.00000
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    150     -15.3418      2.00000
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    156     -15.3001      2.00000
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    159     -15.2491      2.00000
    160     -15.2470      2.00000
    161     -15.2173      2.00000
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    164     -15.2093      2.00000
    165     -15.1959      2.00000
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    167     -15.1803      2.00000
    168     -15.1780      2.00000
    169     -15.1654      2.00000
    170     -15.1592      2.00000
    171     -15.1327      2.00000
    172     -15.1248      2.00000
    173     -15.1158      2.00000
    174     -15.1094      2.00000
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    176     -15.0992      2.00000
    177     -15.0908      2.00000
    178     -15.0851      2.00000
    179     -15.0703      2.00000
    180     -15.0679      2.00000
    181     -15.0650      2.00000
    182     -15.0602      2.00000
    183     -15.0520      2.00000
    184     -15.0464      2.00000
    185     -15.0451      2.00000
    186     -15.0371      2.00000
    187     -15.0367      2.00000
    188     -15.0013      2.00000
    189     -14.9991      2.00000
    190     -14.9745      2.00000
    191     -14.9617      2.00000
    192     -14.9487      2.00000
    193     -14.9035      2.00000
    194     -14.7995      2.00000
    195     -14.7256      2.00000
    196     -14.7142      2.00000
    197     -14.6519      2.00000
    198     -14.6426      2.00000
    199      -5.1954      2.00000
    200      -5.1255      2.00000
    201      -5.0899      2.00000
    202      -5.0754      2.00000
    203      -5.0070      2.00000
    204      -5.0029      2.00000
    205      -4.9926      2.00000
    206      -4.9255      2.00000
    207      -4.9251      2.00000
    208      -4.9235      2.00000
    209      -4.9086      2.00000
    210      -4.9063      2.00000
    211      -4.8601      2.00000
    212      -4.8363      2.00000
    213      -4.8270      2.00000
    214      -4.7942      2.00000
    215      -4.7811      2.00000
    216      -4.7391      2.00000
    217      -3.3162      2.00000
    218      -3.3155      2.00000
    219      -3.2403      2.00000
    220      -3.2246      2.00000
    221      -3.2021      2.00000
    222      -3.1916      2.00000
    223      -3.1827      2.00000
    224      -2.9954      2.00000
    225      -2.9905      2.00000
    226      -2.9821      2.00000
    227      -2.9676      2.00000
    228      -2.9565      2.00000
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    230      -2.9128      2.00000
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    232      -2.8909      2.00000
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    236      -2.8492      2.00000
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    238      -2.8231      2.00000
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    240      -2.8070      2.00000
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    242      -2.7882      2.00000
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    245      -2.6591      2.00000
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    247      -2.6317      2.00000
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    250      -2.6089      2.00000
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    256      -2.4752      2.00000
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    259      -2.4503      2.00000
    260      -2.4340      2.00000
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    262      -2.4192      2.00000
    263      -2.4143      2.00000
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    277      -1.0634      2.00000
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    280      -0.9813      2.00000
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--------------------------------------------------------------------------------------------------------


 soft charge-density along one line, spin component           1
         0         1         2         3         4         5         6         7         8         9
 total charge-density along one line
 
 pseudopotential strength for first ion, spin component:           1
 12.378 -15.077   0.025  -0.065  -0.043  -0.031   0.082   0.054
-15.077  18.384  -0.031   0.083   0.055   0.040  -0.104  -0.069
  0.025  -0.031  -8.571   0.027   0.020  10.314  -0.036  -0.027
 -0.065   0.083   0.027  -8.646  -0.053  -0.036  10.414   0.071
 -0.043   0.055   0.020  -0.053  -8.601  -0.027   0.071  10.355
 -0.031   0.040  10.314  -0.036  -0.027 -12.262   0.048   0.037
  0.082  -0.104  -0.036  10.414   0.071   0.048 -12.396  -0.096
  0.054  -0.069  -0.027   0.071  10.355   0.037  -0.096 -12.317
 total augmentation occupancy for first ion, spin component:           1
  2.915   0.520  -0.092   0.246   0.166  -0.040   0.108   0.073
  0.520   0.137  -0.087   0.231   0.154  -0.021   0.060   0.040
 -0.092  -0.087   2.210  -0.039  -0.044   0.263  -0.038  -0.031
  0.246   0.231  -0.039   2.372   0.110  -0.037   0.375   0.080
  0.166   0.154  -0.044   0.110   2.260  -0.031   0.080   0.306
 -0.040  -0.021   0.263  -0.037  -0.031   0.036  -0.011  -0.009
  0.108   0.060  -0.038   0.375   0.080  -0.011   0.069   0.024
  0.073   0.040  -0.031   0.080   0.306  -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    0.44: real time    0.44
    STRESS:  cpu time    1.33: real time    1.34
    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  3158.96112  3158.96112  3158.96112
  Ewald  -16835.36734-16853.54345-15853.10109    14.71640    12.45232   -64.61591
  Hartree  5622.12611  5608.90483  6059.19876     6.60290     6.37204   -15.42004
  E(xc)   -4053.16472 -4053.26651 -4048.53963     0.05427    -0.01058    -0.26999
  Local   -2049.04111 -2022.30289 -3387.68569   -20.12655   -20.01436    63.16928
  n-local -2180.29889 -2180.96269 -2195.64520    -0.12242     0.40017     0.12973
  augment  1163.97237  1164.37689  1164.07845    -0.03065     0.04778     1.04402
  Kinetic 15126.03226 15134.09201 15056.85266    -0.53959     0.57657    16.72336
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total     -46.78020   -43.74070   -45.88063     0.55435    -0.17606     0.76045
  in kB     -45.74510   -42.77285   -44.86543     0.54208    -0.17216     0.74363
  external pressure =      -44.46 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
 -----------------------------------------------------------------------------------------------
   0.864E+02 0.271E+00 0.101E+03   -.104E+03 0.982E+01 -.128E+03   0.176E+02 -.101E+02 0.265E+02   -.139E-03 -.133E-02 0.138E-02
   0.837E+02 -.216E+01 0.921E+02   -.990E+02 0.135E+02 -.120E+03   0.153E+02 -.113E+02 0.277E+02   -.275E-03 -.336E-03 0.639E-04
   0.933E+02 0.631E+01 0.112E+03   -.111E+03 0.291E+01 -.139E+03   0.176E+02 -.923E+01 0.270E+02   -.102E-02 -.764E-03 0.488E-03
   -.933E+02 -.631E+01 -.112E+03   0.111E+03 -.291E+01 0.139E+03   -.176E+02 0.922E+01 -.270E+02   0.973E-03 0.725E-03 -.601E-03
   -.837E+02 0.217E+01 -.921E+02   0.990E+02 -.135E+02 0.120E+03   -.153E+02 0.113E+02 -.277E+02   0.222E-03 0.308E-03 -.112E-03
   -.864E+02 -.275E+00 -.101E+03   0.104E+03 -.981E+01 0.128E+03   -.176E+02 0.101E+02 -.265E+02   0.683E-04 0.132E-02 -.150E-02
   -.448E+02 0.748E+02 0.100E+03   0.447E+02 -.942E+02 -.128E+03   0.976E-01 0.195E+02 0.275E+02   -.662E-03 0.391E-03 -.995E-03
   -.401E+02 0.750E+02 0.924E+02   0.385E+02 -.942E+02 -.120E+03   0.166E+01 0.192E+02 0.276E+02   -.164E-03 0.502E-03 0.162E-03
   -.511E+02 0.785E+02 0.110E+03   0.523E+02 -.985E+02 -.137E+03   -.119E+01 0.200E+02 0.268E+02   -.624E-03 0.411E-03 -.552E-03
   0.511E+02 -.785E+02 -.110E+03   -.523E+02 0.985E+02 0.137E+03   0.120E+01 -.200E+02 -.268E+02   0.665E-03 -.409E-03 0.472E-03
   0.401E+02 -.750E+02 -.925E+02   -.385E+02 0.942E+02 0.120E+03   -.164E+01 -.192E+02 -.276E+02   0.206E-03 -.535E-03 -.212E-03
   0.448E+02 -.748E+02 -.100E+03   -.447E+02 0.942E+02 0.128E+03   -.882E-01 -.195E+02 -.275E+02   0.706E-03 -.434E-03 0.895E-03
   -.430E+02 -.769E+02 0.991E+02   0.601E+02 0.862E+02 -.127E+03   -.171E+02 -.932E+01 0.276E+02   0.506E-03 0.165E-03 -.120E-03
   -.430E+02 -.719E+02 0.931E+02   0.602E+02 0.797E+02 -.121E+03   -.172E+02 -.777E+01 0.279E+02   0.678E-03 -.134E-03 0.183E-04
   -.416E+02 -.844E+02 0.111E+03   0.585E+02 0.948E+02 -.138E+03   -.169E+02 -.104E+02 0.270E+02   0.188E-03 -.453E-03 -.393E-03
   0.416E+02 0.844E+02 -.111E+03   -.585E+02 -.948E+02 0.138E+03   0.169E+02 0.104E+02 -.271E+02   -.179E-03 0.529E-03 0.266E-03
   0.430E+02 0.719E+02 -.931E+02   -.602E+02 -.797E+02 0.121E+03   0.171E+02 0.778E+01 -.279E+02   -.692E-03 0.184E-03 -.470E-04
   0.430E+02 0.769E+02 -.992E+02   -.601E+02 -.862E+02 0.127E+03   0.171E+02 0.933E+01 -.276E+02   -.494E-03 -.125E-03 0.361E-04
   -.861E+02 -.225E+01 0.984E+02   0.102E+03 -.816E+01 -.126E+03   -.163E+02 0.104E+02 0.274E+02   -.398E-03 -.181E-03 -.718E-03
   -.105E+03 -.738E+01 0.106E+03   0.123E+03 -.115E+01 -.132E+03   -.186E+02 0.852E+01 0.265E+02   -.296E-03 -.443E-03 0.114E-03
   -.886E+02 -.496E+01 0.106E+03   0.105E+03 -.539E+01 -.134E+03   -.160E+02 0.103E+02 0.274E+02   -.172E-02 -.355E-03 0.108E-02
   0.886E+02 0.495E+01 -.106E+03   -.105E+03 0.540E+01 0.134E+03   0.160E+02 -.104E+02 -.274E+02   0.164E-02 0.381E-03 -.106E-02
   0.105E+03 0.739E+01 -.106E+03   -.123E+03 0.115E+01 0.132E+03   0.186E+02 -.852E+01 -.265E+02   0.267E-03 0.375E-03 0.181E-03
   0.861E+02 0.226E+01 -.983E+02   -.102E+03 0.816E+01 0.126E+03   0.163E+02 -.104E+02 -.274E+02   0.346E-03 0.171E-03 0.695E-03
   0.443E+02 -.764E+02 0.916E+02   -.430E+02 0.958E+02 -.119E+03   -.138E+01 -.194E+02 0.270E+02   -.471E-03 0.929E-04 -.339E-03
   0.591E+02 -.855E+02 0.106E+03   -.601E+02 0.105E+03 -.133E+03   0.102E+01 -.200E+02 0.268E+02   -.295E-03 -.425E-04 -.599E-04
   0.467E+02 -.788E+02 0.108E+03   -.474E+02 0.987E+02 -.135E+03   0.682E+00 -.199E+02 0.270E+02   -.261E-03 0.651E-03 -.156E-03
   -.467E+02 0.787E+02 -.108E+03   0.474E+02 -.987E+02 0.135E+03   -.670E+00 0.199E+02 -.270E+02   0.309E-03 -.715E-03 0.133E-03
   -.591E+02 0.855E+02 -.106E+03   0.601E+02 -.105E+03 0.132E+03   -.101E+01 0.200E+02 -.268E+02   0.365E-03 0.476E-04 0.348E-03
   -.443E+02 0.764E+02 -.915E+02   0.429E+02 -.958E+02 0.119E+03   0.139E+01 0.194E+02 -.270E+02   0.485E-03 -.117E-03 0.297E-03
   0.444E+02 0.763E+02 0.896E+02   -.619E+02 -.852E+02 -.116E+03   0.175E+02 0.892E+01 0.267E+02   -.235E-03 0.307E-03 -.776E-04
   0.459E+02 0.953E+02 0.105E+03   -.629E+02 -.107E+03 -.131E+03   0.169E+02 0.114E+02 0.264E+02   -.726E-04 -.285E-04 0.306E-03
   0.415E+02 0.807E+02 0.108E+03   -.581E+02 -.914E+02 -.135E+03   0.166E+02 0.108E+02 0.270E+02   0.210E-03 -.288E-03 0.767E-03
   -.415E+02 -.806E+02 -.108E+03   0.581E+02 0.914E+02 0.135E+03   -.166E+02 -.108E+02 -.270E+02   -.208E-03 0.341E-03 -.822E-03
   -.459E+02 -.953E+02 -.105E+03   0.629E+02 0.107E+03 0.131E+03   -.169E+02 -.114E+02 -.264E+02   0.296E-04 0.949E-04 0.549E-06
   -.444E+02 -.762E+02 -.895E+02   0.619E+02 0.852E+02 0.116E+03   -.175E+02 -.891E+01 -.267E+02   0.285E-03 -.250E-03 0.837E-04
   -.601E+02 -.287E+02 -.329E+01   0.853E+02 0.486E+02 0.348E+01   -.252E+02 -.200E+02 -.187E+00   0.494E-03 -.312E-04 -.463E-04
   -.645E+02 -.213E+02 -.639E+01   0.904E+02 0.401E+02 0.593E+01   -.259E+02 -.188E+02 0.462E+00   -.261E-03 -.174E-04 0.344E-03
   -.645E+02 -.280E+02 0.436E+01   0.904E+02 0.477E+02 -.381E+01   -.259E+02 -.197E+02 -.540E+00   0.176E-03 -.556E-03 0.613E-03
   0.644E+02 0.279E+02 -.436E+01   -.903E+02 -.476E+02 0.383E+01   0.259E+02 0.197E+02 0.537E+00   -.483E-03 0.314E-03 -.737E-03
   0.645E+02 0.212E+02 0.640E+01   -.903E+02 -.400E+02 -.595E+01   0.259E+02 0.188E+02 -.458E+00   0.151E-04 -.156E-03 -.141E-03
   0.600E+02 0.286E+02 0.327E+01   -.852E+02 -.486E+02 -.346E+01   0.252E+02 0.200E+02 0.187E+00   -.732E-03 -.153E-03 -.315E-04
   0.565E+02 -.450E+02 -.353E+01   -.864E+02 0.572E+02 0.365E+01   0.298E+02 -.122E+02 -.128E+00   -.195E-03 -.107E-03 -.912E-03
   0.510E+02 -.465E+02 -.864E+01   -.802E+02 0.594E+02 0.846E+01   0.292E+02 -.129E+02 0.168E+00   0.260E-03 -.256E-03 0.286E-03
   0.550E+02 -.400E+02 0.820E+01   -.849E+02 0.526E+02 -.798E+01   0.298E+02 -.126E+02 -.213E+00   -.609E-04 -.718E-03 -.417E-03
   -.549E+02 0.400E+02 -.821E+01   0.848E+02 -.525E+02 0.799E+01   -.298E+02 0.126E+02 0.211E+00   0.405E-03 0.572E-03 0.290E-03
   -.510E+02 0.465E+02 0.863E+01   0.801E+02 -.594E+02 -.845E+01   -.292E+02 0.129E+02 -.169E+00   -.308E-04 0.158E-03 -.848E-04
   -.564E+02 0.450E+02 0.355E+01   0.863E+02 -.572E+02 -.367E+01   -.298E+02 0.122E+02 0.130E+00   0.484E-03 -.537E-05 0.845E-03
   0.605E+01 0.662E+02 -.161E+01   -.252E+01 -.983E+02 0.174E+01   -.353E+01 0.321E+02 -.139E+00   -.285E-03 0.462E-03 -.568E-04
   0.120E+02 0.661E+02 -.504E+01   -.843E+01 -.979E+02 0.442E+01   -.359E+01 0.318E+02 0.614E+00   -.207E-03 0.131E-03 0.385E-03
   0.113E+02 0.688E+02 0.983E+01   -.730E+01 -.101E+03 -.101E+02   -.402E+01 0.320E+02 0.241E+00   -.146E-03 0.268E-03 0.955E-05
   -.113E+02 -.687E+02 -.981E+01   0.731E+01 0.101E+03 0.101E+02   0.402E+01 -.320E+02 -.243E+00   0.100E-03 0.811E-04 -.134E-03
   -.120E+02 -.660E+02 0.504E+01   0.844E+01 0.978E+02 -.442E+01   0.359E+01 -.317E+02 -.611E+00   0.187E-03 0.123E-03 -.188E-03
   -.607E+01 -.661E+02 0.160E+01   0.255E+01 0.982E+02 -.173E+01   0.352E+01 -.321E+02 0.140E+00   0.253E-03 -.183E-03 -.298E-04
   -.896E+02 0.154E+02 0.388E+01   0.118E+03 -.110E+01 -.495E+01   -.287E+02 -.143E+02 0.106E+01   -.840E-03 -.425E-04 -.834E-03
   -.873E+02 0.125E+02 -.137E+02   0.116E+03 0.222E+01 0.157E+02   -.286E+02 -.147E+02 -.199E+01   0.215E-03 0.104E-03 -.122E-05
   -.847E+02 0.121E+02 0.121E+02   0.113E+03 0.276E+01 -.129E+02   -.282E+02 -.149E+02 0.872E+00   -.241E-03 0.251E-03 -.637E-04
   0.848E+02 -.121E+02 -.120E+02   -.113E+03 -.276E+01 0.129E+02   0.282E+02 0.149E+02 -.872E+00   0.332E-03 -.205E-03 -.297E-04
   0.873E+02 -.125E+02 0.137E+02   -.116E+03 -.223E+01 -.157E+02   0.286E+02 0.147E+02 0.199E+01   -.122E-03 -.112E-03 0.161E-03
   0.896E+02 -.154E+02 -.391E+01   -.118E+03 0.111E+01 0.499E+01   0.287E+02 0.143E+02 -.107E+01   0.977E-03 0.107E-03 0.781E-03
   0.354E+02 -.740E+02 -.730E+01   -.627E+02 0.904E+02 0.787E+01   0.273E+02 -.164E+02 -.563E+00   -.548E-03 0.614E-03 0.150E-03
   0.338E+02 -.829E+02 -.972E+01   -.608E+02 0.100E+03 0.108E+02   0.270E+02 -.176E+02 -.106E+01   -.112E-03 0.868E-04 0.533E-03
   0.311E+02 -.795E+02 0.121E+02   -.583E+02 0.965E+02 -.131E+02   0.272E+02 -.170E+02 0.101E+01   -.832E-04 0.352E-03 0.591E-03
   -.311E+02 0.795E+02 -.121E+02   0.583E+02 -.965E+02 0.131E+02   -.272E+02 0.170E+02 -.102E+01   0.109E-04 -.308E-03 -.675E-03
   -.338E+02 0.829E+02 0.971E+01   0.608E+02 -.101E+03 -.108E+02   -.270E+02 0.176E+02 0.106E+01   0.784E-04 -.175E-04 -.370E-03
   -.354E+02 0.740E+02 0.732E+01   0.628E+02 -.904E+02 -.790E+01   -.273E+02 0.164E+02 0.565E+00   0.439E-03 -.552E-03 -.221E-03
   0.444E+02 0.656E+02 -.457E+01   -.449E+02 -.974E+02 0.526E+01   0.508E+00 0.318E+02 -.696E+00   0.402E-03 0.391E-03 -.898E-03
   0.540E+02 0.711E+02 -.147E+02   -.557E+02 -.103E+03 0.166E+02   0.162E+01 0.321E+02 -.185E+01   0.159E-03 0.144E-03 0.268E-03
   0.543E+02 0.689E+02 0.680E+01   -.556E+02 -.101E+03 -.709E+01   0.128E+01 0.322E+02 0.286E+00   -.396E-04 0.196E-03 -.120E-03
   -.543E+02 -.690E+02 -.679E+01   0.556E+02 0.101E+03 0.707E+01   -.129E+01 -.322E+02 -.286E+00   0.353E-04 -.331E-03 0.280E-04
   -.540E+02 -.712E+02 0.147E+02   0.557E+02 0.103E+03 -.166E+02   -.163E+01 -.322E+02 0.184E+01   -.212E-03 -.215E-03 -.109E-03
   -.444E+02 -.656E+02 0.455E+01   0.449E+02 0.974E+02 -.525E+01   -.516E+00 -.318E+02 0.694E+00   -.410E-03 -.484E-03 0.839E-03
   0.204E+02 0.125E+01 -.454E+02   -.330E+02 -.267E+01 0.766E+02   0.126E+02 0.145E+01 -.311E+02   -.205E-03 0.487E-03 -.111E-02
   -.899E-01 0.523E-01 -.484E+02   0.196E+00 -.957E-01 0.811E+02   -.101E+00 0.418E-01 -.326E+02   0.871E-04 -.911E-04 0.325E-03
   -.121E+01 -.466E+00 0.359E+02   0.187E+01 0.773E+00 -.682E+02   -.651E+00 -.308E+00 0.323E+02   -.539E-03 -.104E-03 0.137E-03
   0.121E+01 0.470E+00 -.359E+02   -.186E+01 -.776E+00 0.682E+02   0.646E+00 0.306E+00 -.323E+02   0.540E-03 0.956E-04 -.195E-03
   0.771E-01 -.438E-01 0.484E+02   -.179E+00 0.847E-01 -.811E+02   0.974E-01 -.394E-01 0.326E+02   -.105E-03 0.862E-04 -.267E-03
   -.205E+02 -.125E+01 0.454E+02   0.332E+02 0.268E+01 -.765E+02   -.126E+02 -.145E+01 0.311E+02   0.219E-03 -.485E-03 0.102E-02
   0.102E+03 0.511E+02 -.794E+01   -.100E+03 -.513E+02 0.821E+01   -.208E+01 0.199E+00 -.273E+00   -.583E-03 0.528E-03 -.103E-02
   0.110E+03 0.521E+02 -.250E+02   -.108E+03 -.531E+02 0.249E+02   -.190E+01 0.101E+01 0.114E+00   -.157E-03 0.400E-03 0.524E-03
   0.107E+03 0.484E+02 0.161E+02   -.105E+03 -.490E+02 -.160E+02   -.201E+01 0.667E+00 -.118E+00   -.747E-03 0.594E-03 0.298E-03
   -.107E+03 -.484E+02 -.161E+02   0.105E+03 0.490E+02 0.160E+02   0.200E+01 -.664E+00 0.118E+00   0.565E-03 -.396E-03 -.523E-03
   -.110E+03 -.521E+02 0.250E+02   0.109E+03 0.531E+02 -.249E+02   0.189E+01 -.101E+01 -.114E+00   0.484E-05 -.219E-03 -.175E-03
   -.102E+03 -.511E+02 0.794E+01   0.999E+02 0.513E+02 -.821E+01   0.208E+01 -.195E+00 0.274E+00   0.410E-03 -.393E-03 0.895E-03
   -.880E+02 0.685E+02 -.105E+02   0.875E+02 -.664E+02 0.104E+02   0.498E+00 -.209E+01 0.102E+00   0.427E-03 0.391E-03 -.673E-03
   -.982E+02 0.710E+02 -.246E+02   0.982E+02 -.689E+02 0.244E+02   0.285E-01 -.214E+01 0.168E+00   0.164E-03 -.335E-04 0.754E-03
   -.980E+02 0.657E+02 0.172E+02   0.976E+02 -.637E+02 -.172E+02   0.429E+00 -.197E+01 -.490E-01   0.114E-03 0.414E-03 -.195E-03
   0.980E+02 -.657E+02 -.172E+02   -.976E+02 0.637E+02 0.172E+02   -.430E+00 0.197E+01 0.492E-01   -.200E-03 -.665E-03 -.206E-04
   0.982E+02 -.710E+02 0.246E+02   -.982E+02 0.689E+02 -.244E+02   -.278E-01 0.214E+01 -.167E+00   -.243E-03 -.230E-03 -.409E-03
   0.880E+02 -.685E+02 0.106E+02   -.875E+02 0.664E+02 -.105E+02   -.499E+00 0.209E+01 -.104E+00   -.444E-03 -.590E-03 0.530E-03
   -.977E+01 -.111E+03 -.695E+01   0.837E+01 0.109E+03 0.737E+01   0.141E+01 0.147E+01 -.419E+00   -.623E-04 -.381E-03 -.902E-03
   -.998E+01 -.122E+03 -.251E+02   0.813E+01 0.121E+03 0.249E+02   0.184E+01 0.116E+01 0.208E+00   0.214E-03 -.297E-03 0.276E-03
   -.122E+02 -.117E+03 0.166E+02   0.106E+02 0.116E+03 -.165E+02   0.153E+01 0.137E+01 -.990E-01   0.257E-03 -.520E-03 0.582E-03
   0.121E+02 0.117E+03 -.166E+02   -.106E+02 -.116E+03 0.165E+02   -.153E+01 -.137E+01 0.981E-01   -.300E-04 0.563E-03 -.790E-03
   0.998E+01 0.122E+03 0.251E+02   -.813E+01 -.121E+03 -.249E+02   -.184E+01 -.116E+01 -.207E+00   0.616E-04 0.356E-03 0.751E-04
   0.976E+01 0.111E+03 0.694E+01   -.836E+01 -.109E+03 -.736E+01   -.141E+01 -.147E+01 0.421E+00   0.249E-03 0.479E-03 0.758E-03
   0.248E+01 -.275E+01 -.682E+02   -.244E+01 0.273E+01 0.682E+02   -.525E-01 0.148E-01 -.583E-01   -.525E-03 -.681E-03 0.377E-03
   0.251E+01 -.101E+01 -.316E+02   -.243E+01 0.922E+00 0.321E+02   -.818E-01 0.783E-01 -.484E+00   -.173E-03 -.640E-03 -.252E-03
   -.303E+01 -.505E+01 -.503E+02   0.295E+01 0.506E+01 0.505E+02   0.101E+00 -.635E-02 -.190E+00   -.504E-03 -.102E-02 -.380E-04
   -.252E+01 0.976E+00 0.316E+02   0.243E+01 -.888E+00 -.321E+02   0.818E-01 -.773E-01 0.487E+00   0.180E-03 0.657E-03 0.309E-03
   -.246E+01 0.276E+01 0.681E+02   0.241E+01 -.274E+01 -.682E+02   0.522E-01 -.149E-01 0.596E-01   0.513E-03 0.671E-03 -.271E-03
   0.300E+01 0.506E+01 0.503E+02   -.291E+01 -.506E+01 -.505E+02   -.995E-01 0.611E-02 0.191E+00   0.503E-03 0.103E-02 -.266E-04
   -.831E+01 -.541E+01 -.582E+02   0.809E+01 0.529E+01 0.586E+02   0.216E+00 0.125E+00 -.353E+00   0.457E-03 0.766E-03 -.105E-02
   0.266E+01 0.153E+01 -.494E+02   -.265E+01 -.153E+01 0.493E+02   -.194E-01 -.309E-02 0.399E-01   0.621E-05 0.264E-03 0.204E-03
   0.457E+01 0.204E+01 -.456E+02   -.448E+01 -.214E+01 0.457E+02   -.115E+00 0.104E+00 -.132E+00   0.171E-03 0.663E-03 0.725E-03
   -.457E+01 -.203E+01 0.456E+02   0.448E+01 0.214E+01 -.457E+02   0.115E+00 -.103E+00 0.130E+00   -.151E-03 -.666E-03 -.100E-02
   -.266E+01 -.155E+01 0.494E+02   0.265E+01 0.155E+01 -.494E+02   0.191E-01 0.332E-02 -.415E-01   0.365E-05 -.262E-03 0.265E-03
   0.834E+01 0.545E+01 0.583E+02   -.811E+01 -.533E+01 -.586E+02   -.216E+00 -.126E+00 0.351E+00   -.480E-03 -.780E-03 0.757E-03
   0.834E+01 0.410E+02 0.365E+00   -.921E+01 -.404E+02 -.218E+00   0.868E+00 -.612E+00 -.124E+00   0.110E-03 -.143E-03 -.237E-03
   0.831E+01 0.394E+02 -.714E+01   -.943E+01 -.386E+02 0.705E+01   0.112E+01 -.789E+00 0.869E-01   -.439E-04 -.166E-03 0.223E-03
   0.110E+02 0.409E+02 0.718E+01   -.121E+02 -.403E+02 -.708E+01   0.108E+01 -.602E+00 -.867E-01   -.754E-04 -.250E-03 0.181E-03
   -.110E+02 -.410E+02 -.717E+01   0.121E+02 0.404E+02 0.708E+01   -.109E+01 0.621E+00 0.883E-01   0.905E-04 0.521E-04 -.272E-03
   -.828E+01 -.394E+02 0.714E+01   0.940E+01 0.386E+02 -.706E+01   -.112E+01 0.811E+00 -.892E-01   0.453E-04 -.548E-04 -.640E-04
   -.833E+01 -.410E+02 -.391E+00   0.920E+01 0.404E+02 0.242E+00   -.869E+00 0.636E+00 0.126E+00   -.115E-03 -.364E-04 0.169E-03
   -.373E+02 -.111E+02 -.404E+01   0.373E+02 0.968E+01 0.391E+01   -.343E-01 0.136E+01 0.128E+00   -.743E-04 0.772E-04 -.263E-03
   -.400E+02 -.116E+02 -.658E+01   0.398E+02 0.102E+02 0.644E+01   0.192E+00 0.134E+01 0.138E+00   0.940E-04 0.236E-03 0.289E-03
   -.411E+02 -.130E+02 0.925E+01   0.411E+02 0.118E+02 -.915E+01   0.267E-01 0.116E+01 -.104E+00   0.977E-04 0.977E-04 0.153E-03
   0.412E+02 0.130E+02 -.925E+01   -.412E+02 -.119E+02 0.916E+01   -.440E-01 -.117E+01 0.106E+00   0.672E-04 0.494E-05 -.244E-03
   0.401E+02 0.116E+02 0.660E+01   -.399E+02 -.103E+02 -.645E+01   -.210E+00 -.135E+01 -.142E+00   0.933E-04 -.132E-03 -.133E-03
   0.374E+02 0.111E+02 0.404E+01   -.374E+02 -.973E+01 -.391E+01   0.163E-01 -.138E+01 -.127E+00   0.234E-03 0.341E-05 0.202E-03
   0.293E+02 -.292E+02 -.366E+01   -.282E+02 0.298E+02 0.354E+01   -.116E+01 -.676E+00 0.120E+00   0.106E-03 0.211E-03 -.578E-03
   0.303E+02 -.285E+02 -.779E+01   -.290E+02 0.290E+02 0.757E+01   -.129E+01 -.521E+00 0.208E+00   0.825E-04 0.108E-04 0.224E-03
   0.310E+02 -.297E+02 0.858E+01   -.301E+02 0.302E+02 -.853E+01   -.974E+00 -.473E+00 -.458E-01   -.559E-04 -.127E-03 -.146E-03
   -.311E+02 0.298E+02 -.858E+01   0.301E+02 -.302E+02 0.853E+01   0.998E+00 0.464E+00 0.488E-01   -.123E-03 0.226E-03 0.513E-04
   -.303E+02 0.286E+02 0.779E+01   0.290E+02 -.291E+02 -.757E+01   0.130E+01 0.512E+00 -.207E+00   -.265E-03 0.106E-03 -.728E-04
   -.294E+02 0.292E+02 0.366E+01   0.282E+02 -.299E+02 -.354E+01   0.118E+01 0.669E+00 -.120E+00   -.254E-03 -.118E-03 0.525E-03
   -.101E+01 -.339E+00 0.721E+02   0.117E+01 0.394E+00 -.800E+02   -.158E+00 -.557E-01 0.785E+01   0.168E-05 0.341E-05 -.822E-04
   -.339E-01 0.511E-01 -.707E+02   0.542E-01 -.562E-01 0.786E+02   -.194E-01 0.500E-02 -.789E+01   -.345E-04 0.212E-04 -.405E-04
   0.206E+02 0.191E+01 -.658E+02   -.236E+02 -.224E+01 0.729E+02   0.302E+01 0.344E+00 -.716E+01   0.490E-04 0.320E-05 0.267E-04
   -.205E+02 -.191E+01 0.658E+02   0.235E+02 0.225E+01 -.730E+02   -.301E+01 -.344E+00 0.717E+01   -.517E-04 -.394E-05 -.498E-04
   0.407E-01 -.544E-01 0.707E+02   -.618E-01 0.600E-01 -.786E+02   0.204E-01 -.562E-02 0.789E+01   0.319E-04 -.222E-04 0.212E-04
   0.102E+01 0.342E+00 -.721E+02   -.118E+01 -.397E+00 0.800E+02   0.160E+00 0.559E-01 -.785E+01   -.186E-05 -.421E-05 0.740E-04
 -----------------------------------------------------------------------------------------------
   0.312E-01 0.478E-02 0.134E-01   -.826E-13 -.283E-12 0.298E-12   -.314E-01 -.494E-02 -.135E-01   -.274E-04 -.518E-04 -.120E-03
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      2.82420      0.70409      0.49812         0.010384     -0.016286     -0.003830
      2.95496      0.74921      7.35400         0.008092     -0.009156      0.006072
      2.82955      0.67946     14.31198        -0.011960     -0.007170      0.006466
      1.94784      7.59287      6.42267         0.013568      0.003835     -0.005009
      1.82282      7.52340     13.38045        -0.006827      0.006248     -0.001865
      1.95352      7.56847     20.23628        -0.009424      0.014327      0.005747
      7.51804      2.13959      0.46455        -0.005940      0.009646     -0.023149
      7.44289      2.16888      7.36697        -0.000179      0.001966      0.008795
      7.56794      2.11945     14.31857        -0.012056      0.013697      0.004569
     -2.79044      6.15298      6.41603         0.013872     -0.010933     -0.003072
     -2.66535      6.10348     13.36756         0.002271      0.001573     -0.004330
     -2.74064      6.13286     20.27001         0.007546     -0.008047      0.025066
      3.94255      5.40787      0.45030         0.018986     -0.007167      0.012496
      3.94000      5.34362      7.36099         0.002213      0.002811      0.009110
      3.94025      5.45225     14.29631         0.006131     -0.001243      0.008902
      0.83738      2.82012      6.43818        -0.009150      0.001687     -0.007085
      0.83762      2.92871     13.37351        -0.004710     -0.002240     -0.006523
      0.83485      2.86452     20.28425        -0.021753      0.007248     -0.010210
      1.87759      7.55092      3.91687        -0.024195      0.015776     -0.003947
      1.99257      7.62936     10.88786        -0.002571     -0.012986     -0.006650
      1.85733      7.54092     17.73254        -0.002820     -0.004239      0.001082
      2.91985      0.73133      3.00194         0.004551      0.001893     -0.004183
      2.78509      0.64309      9.84668         0.002853      0.011374      0.005047
      2.89996      0.72163     16.81775         0.025831     -0.019591      0.001425
     -2.68019      6.10536      3.91913         0.008315      0.020564     -0.003102
     -2.77663      6.16244     10.86823        -0.004037      0.001834      0.000089
     -2.77257      6.16903     17.76809         0.007003      0.000873     -0.014092
      7.54984      2.10354      2.96656        -0.005359      0.001245      0.011205
      7.55444      2.10994      9.86635         0.005321     -0.000262     -0.001634
      7.45762      2.16702     16.81546        -0.005975     -0.017074     -0.000397
      0.82334      2.88877      3.93732        -0.009632      0.000608      0.015800
      0.82107      2.75299     10.87675        -0.003084     -0.004508      0.003448
      0.83294      2.77923     17.78006        -0.017101     -0.001817      0.004761
      3.94449      5.49307      2.95455         0.014613      0.001957     -0.007089
      3.95660      5.51949      9.85779         0.000741      0.004778     -0.005227
      3.95425      5.38358     16.79721         0.005064     -0.000919     -0.020336
     -0.85721      4.03779      1.73363        -0.000653     -0.005049      0.003079
     -0.83960      4.02063      8.62399         0.010234      0.006040      0.008961
     -0.84870      4.04394     15.57435         0.008604      0.003114      0.001633
      5.62618      4.22843      5.16029         0.001380      0.005570     -0.001850
      5.61718      4.25171     12.11049        -0.000356      0.002321     -0.008896
      5.63441      4.23466     19.00090         0.010782      0.013390     -0.002801
      1.70481      5.51033      1.71583        -0.024202     -0.003267     -0.010187
      1.71263      5.53737      8.63619        -0.008663      0.001543     -0.005233
      1.70870      5.50555     15.55325        -0.021615      0.008267      0.004085
      3.06902      2.76688      5.18122         0.007316     -0.003346     -0.004085
      3.06509      2.73487     12.09840        -0.002486      0.002792      0.005031
      3.07272      2.76213     19.01873         0.012845      0.007135      0.010323
     -0.88603      6.99095      1.73066         0.001180     -0.003989     -0.004192
     -0.87070      6.98419      8.61083         0.001515     -0.015249     -0.005872
     -0.85831      6.99854     15.55696         0.007699     -0.014621      0.004966
      5.63589      1.27397      5.17771        -0.005162      0.003333     -0.005275
      5.64833      1.28842     12.12364         0.000725      0.002698      0.006112
      5.66354      1.28166     19.00381         0.000958     -0.009681      0.004176
      5.03260      1.01185      1.67891         0.001536      0.000760     -0.012937
      5.02682      1.01742      8.73163        -0.003868     -0.008163     -0.014075
      5.01711      1.04183     15.51303         0.002139     -0.004848      0.004243
     -0.23964      7.23076      5.22147        -0.004240     -0.000287     -0.004541
     -0.24905      7.25502     12.00296         0.000093      0.004622      0.014171
     -0.25512      7.26069     19.05583        -0.005208     -0.004956      0.013443
      6.14342      3.80328      1.74949         0.014947     -0.012336      0.008154
      6.15222      3.85285      8.69535        -0.003255     -0.007771      0.019336
      6.14750      3.84252     15.50128        -0.004336     -0.017234     -0.002126
     -1.37003      4.42993      5.23333         0.010455      0.017151      0.001831
     -1.37454      4.41956     12.03933         0.008374      0.006862     -0.019231
     -1.36615      4.46921     18.98498        -0.008886      0.011221     -0.008484
      3.17565      3.41136      1.75878         0.012281      0.016589     -0.003310
      3.14416      3.40655      8.73244         0.002035      0.002200     -0.004672
      3.15528      3.38986     15.51781         0.002585      0.002024      0.003434
      1.62226      4.88249      5.21666        -0.004965      0.003330     -0.003484
      1.63352      4.86579     12.00223        -0.003608      0.003387      0.004304
      1.60166      4.86096     18.97578        -0.014025     -0.011412      0.002891
      0.06074     -0.00054      1.62185        -0.017430      0.020748     -0.022001
      9.54950      0.00293      8.26631         0.004972     -0.001619      0.000922
     -4.78872      8.26786     15.79356         0.001083     -0.000761     -0.005529
      0.01402      0.00461      4.94113        -0.000985      0.000488      0.003683
     -4.77183      8.26948     12.46815        -0.004996      0.001626      0.000024
     -0.05960      0.00051     19.11272         0.016336     -0.020679      0.023633
      1.20761      2.14246      1.77881        -0.001688     -0.019425     -0.002593
      1.18614      2.04269      8.64857        -0.000763      0.001798      0.003789
      1.18689      2.07282     15.54555        -0.005272      0.002816     -0.006326
      3.59061      6.19958      5.18902         0.007038     -0.004126      0.006468
      3.59148      6.22974     12.08595         0.002437     -0.002822     -0.003767
      3.56977      6.12971     18.95565         0.003571      0.018049      0.002586
      7.19219     -0.00960      1.72697        -0.008397     -0.002508      0.010902
      7.18993      0.00477      8.65161         0.001644     -0.000207     -0.008787
      7.14601      0.00343     15.54252         0.004772      0.003470     -0.007517
      2.40750     -0.00341      5.19206        -0.004103     -0.001161      0.007688
     -2.41225      8.26764     12.08292        -0.001505      0.002157      0.008972
      2.36112      0.00959     19.00773         0.008836      0.004475     -0.011091
     -3.56285      6.14918      1.76095         0.009352     -0.000101     -0.003759
      5.95417      6.23016      8.64240        -0.003880     -0.000785      0.005349
     -3.57994      6.20247     15.53425        -0.001154     -0.000143      0.009817
     -1.19471      2.07007      5.20028        -0.001048     -0.000692     -0.009488
     -1.17653      2.04226     12.09219         0.002410     -0.000132     -0.005452
     -1.21194      2.12336     18.97360        -0.011171     -0.000574      0.003467
      0.01433      5.50885      6.92849        -0.006510     -0.008252      0.001380
      0.00864      5.51551     13.81197         0.000539     -0.010854      0.001174
     -0.00998      5.51140      0.01301         0.012158     -0.004393      0.000586
      4.76895      2.75689      6.92266        -0.000331      0.010743     -0.002192
      4.76339      2.76361     13.80605         0.006318      0.008497     -0.001761
      4.78728      2.76096     20.72155        -0.011984      0.004484     -0.000868
      4.76889      2.70973      3.47022        -0.010842      0.007289      0.013067
      4.79486      2.76294     10.40356        -0.005902     -0.001244      0.001778
      4.78918      2.74800     17.27204        -0.023008     -0.001339      0.005838
     -0.01174      5.52444      3.46250         0.022874      0.001446     -0.005593
     -0.01723      5.50945     10.33100         0.005922      0.001419     -0.001608
      0.00863      5.56283     17.26436         0.011039     -0.007357     -0.012028
      3.66689      0.25209      1.72457        -0.002733     -0.019147      0.023417
      3.67228      0.24459      8.63638         0.002303      0.014498     -0.001451
      3.66659      0.25495     15.54996        -0.009968      0.015253      0.005200
      1.11098      8.01724      5.18464         0.006115      0.006459     -0.004012
      1.10543      8.02769     12.09815        -0.003258      0.004576     -0.000515
      1.11059      8.02014     19.00996         0.001263      0.039769     -0.022437
      7.50825      3.04065      1.72832        -0.005416     -0.016702     -0.001766
      7.49655      3.05917      8.63758        -0.013273     -0.004931     -0.006066
      7.50266      3.06605     15.54860        -0.002017     -0.008724     -0.006005
     -2.72492      5.20657      5.18597        -0.016741     -0.005365      0.008247
     -2.71865      5.21335     12.09703        -0.004468     -0.006750      0.003214
     -2.73073      5.23196     19.00621        -0.012378      0.005807      0.002863
      3.15947      4.97452      1.71894        -0.010525     -0.007167      0.001873
      3.15525      4.96672      8.64669         0.006680     -0.004271     -0.011489
      3.15339      4.95140     15.53833         0.006705      0.004862      0.004774
      1.62392      3.32109      5.19612         0.016048     -0.014262     -0.002508
      1.62223      3.30577     12.08788         0.009734     -0.005721      0.011207
      1.61772      3.29792     19.01563         0.027910     -0.000791     -0.001960
      0.03364      0.01195      3.96142         0.004947     -0.001133     -0.005789
     -4.76915      8.26862     13.44626         0.000757     -0.000086      0.000590
      9.11673     -0.04278     20.01466        -0.003133      0.004306     -0.006827
      0.43502      0.04270      0.71929         0.003907     -0.004378      0.005411
      9.54670      0.00387      7.28823        -0.000607     -0.000025     -0.001491
     -4.80849      8.26048     16.77323        -0.004916      0.001149      0.007492
 -----------------------------------------------------------------------------------
    total drift:                               -0.000229     -0.000213     -0.000283


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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -934.62306143 eV

  energy  without entropy=     -934.62306143  energy(sigma->0) =     -934.62306143
 
 d Force = 0.1424038E-02[ 0.807E-03, 0.204E-02]  d Energy = 0.1437456E-02-0.134E-04
 d Force =-0.5694136E+00[-0.574E+00,-0.565E+00]  d Ewald  =-0.5694169E+00 0.332E-05


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


    POTLOK:  cpu time    0.04: real time    0.04


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


 stress matrix after NEB project (eV)
    -46.78020      0.55435      0.76045
      0.55435    -43.74070     -0.17606
      0.76045     -0.17606    -45.88063
  FORCES: max atom, RMS     0.045680    0.015755
  FORCE total and by dimension    0.181015    0.039769
  Stress total and by dimension   78.794047   46.780203
 Conjugate gradient step on ions:
 trial-energy change:   -0.001437  1 .order   -0.001424   -0.002041   -0.000807
  (g-gl).g = 0.108E-02      g.g   = 0.135E-02  gl.gl    = 0.151E-02
 g(Force)  = 0.135E-02   g(Stress)= 0.000E+00 ortho     = 0.198E-03
 gamma     =   0.71371
 trial     =   1.36447
 opt step  =   2.17317  (harmonic =   2.25723) maximal distance =0.00457046
 next E    =  -934.623303   (d E  =  -0.00168)


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


    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   :      61313.59 KBytes
  max/ min on nodes  :       5745.64       4782.27

    ORTHCH:  cpu time    0.24: real time    0.24
     LOOP+:  cpu time   12.81: real time   12.88


----------------------------------------- Iteration   47(   1)  ---------------------------------------


    POTLOK:  cpu time    0.03: real time    0.03
    SETDIJ:  cpu time    0.01: real time    0.01
     EDDAV:  cpu time    1.74: real time    1.74
       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    1.83: real time    1.83

 eigenvalue-minimisations  :  4176
 total energy-change (2. order) : 0.4540318E-03  (-0.3355236E-01)
 number of electron     864.0000019 magnetization 
 augmentation part      122.8600807 magnetization 

 Broyden mixing:
  rms(total) = 0.15561E-01    rms(broyden)= 0.15516E-01
  rms(prec ) = 0.15793E-01
  weight for this iteration     100.00

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      3158.96111844
  Ewald energy   TEWEN  =    -49541.20167747
  -Hartree energ DENC   =    -17290.50365478
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      3631.59401107
  PAW double counting   =    101754.82497004  -101751.06910236
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -8039.91455604
  atomic energy  EATOM  =     67142.68628395
  ---------------------------------------------------
  free energy    TOTEN  =      -934.62260715 eV

  energy without entropy =     -934.62260715  energy(sigma->0) =     -934.62260715


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




----------------------------------------- Iteration   47(   2)  ---------------------------------------


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

 eigenvalue-minimisations  :  4176
 total energy-change (2. order) :-0.8264755E-03  (-0.9614966E-03)
 number of electron     864.0000019 magnetization 
 augmentation part      122.8599204 magnetization 

 Broyden mixing:
  rms(total) = 0.55334E-02    rms(broyden)= 0.55158E-02
  rms(prec ) = 0.58105E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.0383
  1.0383

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      3158.96111844
  Ewald energy   TEWEN  =    -49541.20167747
  -Hartree energ DENC   =    -17290.54075803
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      3631.59653201
  PAW double counting   =    101759.64518784  -101755.88965321
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -8039.88046715
  atomic energy  EATOM  =     67142.68628395
  ---------------------------------------------------
  free energy    TOTEN  =      -934.62343363 eV

  energy without entropy =     -934.62343363  energy(sigma->0) =     -934.62343363


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




----------------------------------------- Iteration   47(   3)  ---------------------------------------


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

 eigenvalue-minimisations  :  5155
 total energy-change (2. order) : 0.8041406E-04  (-0.3206698E-04)
 number of electron     864.0000019 magnetization 
 augmentation part      122.8600039 magnetization 

 Broyden mixing:
  rms(total) = 0.32686E-02    rms(broyden)= 0.32659E-02
  rms(prec ) = 0.34411E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.6367
  1.0276  2.2458

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      3158.96111844
  Ewald energy   TEWEN  =    -49541.20167747
  -Hartree energ DENC   =    -17290.54095041
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      3631.59636547
  PAW double counting   =    101760.48718532  -101756.73256283
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -8039.87911568
  atomic energy  EATOM  =     67142.68628395
  ---------------------------------------------------
  free energy    TOTEN  =      -934.62335321 eV

  energy without entropy =     -934.62335321  energy(sigma->0) =     -934.62335321


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




----------------------------------------- Iteration   47(   4)  ---------------------------------------


    POTLOK:  cpu time    0.03: real time    0.03
    SETDIJ:  cpu time    0.01: real time    0.01
    EDDIAG:  cpu time    0.34: real time    0.34
  RMM-DIIS:  cpu time    0.80: real time    0.81
    ORTHCH:  cpu time    0.12: real time    0.12
       DOS:  cpu time    0.00: real time    0.00
    CHARGE:  cpu time    0.04: real time    0.04
    MIXING:  cpu time    0.00: real time    0.00
    --------------------------------------------
      LOOP:  cpu time    1.34: real time    1.35

 eigenvalue-minimisations  :  4543
 total energy-change (2. order) : 0.1507008E-04  (-0.1719726E-04)
 number of electron     864.0000019 magnetization 
 augmentation part      122.8601312 magnetization 

 Broyden mixing:
  rms(total) = 0.10595E-02    rms(broyden)= 0.10580E-02
  rms(prec ) = 0.11198E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.3940
  2.2096  0.9862  0.9862

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      3158.96111844
  Ewald energy   TEWEN  =    -49541.20167747
  -Hartree energ DENC   =    -17290.54345846
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      3631.59643404
  PAW double counting   =    101761.63363828  -101757.88052801
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -8039.87514891
  atomic energy  EATOM  =     67142.68628395
  ---------------------------------------------------
  free energy    TOTEN  =      -934.62333814 eV

  energy without entropy =     -934.62333814  energy(sigma->0) =     -934.62333814


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




----------------------------------------- Iteration   47(   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    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    0.05
    MIXING:  cpu time    0.00: real time    0.00
    --------------------------------------------
      LOOP:  cpu time    1.58: real time    1.59

 eigenvalue-minimisations  :  5699
 total energy-change (2. order) : 0.3130539E-05  (-0.1607646E-05)
 number of electron     864.0000019 magnetization 
 augmentation part      122.8601141 magnetization 

 Broyden mixing:
  rms(total) = 0.52659E-03    rms(broyden)= 0.52644E-03
  rms(prec ) = 0.55170E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.4277
  2.3304  0.8471  1.2666  1.2666

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      3158.96111844
  Ewald energy   TEWEN  =    -49541.20167747
  -Hartree energ DENC   =    -17290.54517057
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      3631.59662329
  PAW double counting   =    101761.81371757  -101758.06071736
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -8039.87351284
  atomic energy  EATOM  =     67142.68628395
  ---------------------------------------------------
  free energy    TOTEN  =      -934.62333501 eV

  energy without entropy =     -934.62333501  energy(sigma->0) =     -934.62333501


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




----------------------------------------- Iteration   47(   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    0.89: real time    0.89
    ORTHCH:  cpu time    0.12: real time    0.12
       DOS:  cpu time    0.00: real time    0.00
    --------------------------------------------
      LOOP:  cpu time    1.39: real time    1.40

 eigenvalue-minimisations  :  4623
 total energy-change (2. order) :-0.1625740E-06  (-0.7118497E-06)
 number of electron     864.0000019 magnetization 
 augmentation part      122.8601141 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      3158.96111844
  Ewald energy   TEWEN  =    -49541.20167747
  -Hartree energ DENC   =    -17290.54551278
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      3631.59672487
  PAW double counting   =    101762.05467730  -101758.30181260
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -8039.87313688
  atomic energy  EATOM  =     67142.68628395
  ---------------------------------------------------
  free energy    TOTEN  =      -934.62333518 eV

  energy without entropy =     -934.62333518  energy(sigma->0) =     -934.62333518


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




 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 -71.5178       2 -71.4693       3 -71.4818       4 -71.4837       5 -71.4727
       6 -71.5201       7 -71.5128       8 -71.4646       9 -71.4858      10 -71.4872
      11 -71.4682      12 -71.5148      13 -71.4945      14 -71.4431      15 -71.5008
      16 -71.5024      17 -71.4458      18 -71.4969      19 -71.4633      20 -71.4844
      21 -71.4978      22 -71.4947      23 -71.4827      24 -71.4606      25 -71.4944
      26 -71.4954      27 -71.5423      28 -71.5398      29 -71.4935      30 -71.4918
      31 -71.5101      32 -71.4868      33 -71.5123      34 -71.5097      35 -71.4851
      36 -71.5073      37 -71.7650      38 -71.7406      39 -71.6920      40 -71.6840
      41 -71.7344      42 -71.7587      43 -71.7330      44 -71.7265      45 -71.7057
      46 -71.6973      47 -71.7206      48 -71.7271      49 -71.7115      50 -71.7339
      51 -71.7109      52 -71.7029      53 -71.7282      54 -71.7051      55 -71.7034
      56 -71.6931      57 -71.6964      58 -71.6991      59 -71.6972      60 -71.7071
      61 -71.7609      62 -71.6940      63 -71.6911      64 -71.6944      65 -71.6982
      66 -71.7652      67 -71.7340      68 -71.6808      69 -71.6924      70 -71.6957
      71 -71.6849      72 -71.7380      73 -71.3252      74 -71.0865      75 -71.1474
      76 -71.1475      77 -71.0871      78 -71.3259      79 -44.6579      80 -44.5817
      81 -44.6166      82 -44.6161      83 -44.5818      84 -44.6578      85 -44.7208
      86 -44.5974      87 -44.6117      88 -44.6106      89 -44.5977      90 -44.7209
      91 -44.6083      92 -44.5897      93 -44.6276      94 -44.6267      95 -44.5898
      96 -44.6081      97 -44.7930      98 -44.9493      99 -44.8892     100 -44.9424
     101 -44.7878     102 -44.8834     103 -44.8402     104 -44.8601     105 -44.8991
     106 -44.9047     107 -44.8659     108 -44.8469     109 -86.5550     110 -86.5416
     111 -86.5336     112 -86.5333     113 -86.5425     114 -86.5556     115 -86.5915
     116 -86.5430     117 -86.5354     118 -86.5353     119 -86.5440     120 -86.5921
     121 -86.5632     122 -86.5327     123 -86.5438     124 -86.5435     125 -86.5333
     126 -86.5640     127 -35.7943     128 -35.7625     129 -36.2216     130 -36.2215
     131 -35.7626     132 -35.7951
 
 
 
 E-fermi :   2.0580     XC(G=0): -10.0062     alpha+bet :-11.5698


 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -36.0561      2.00000
      2     -36.0493      2.00000
      3     -36.0207      2.00000
      4     -36.0151      2.00000
      5     -36.0030      2.00000
      6     -35.9973      2.00000
      7     -35.9873      2.00000
      8     -35.9815      2.00000
      9     -35.9640      2.00000
     10     -35.9573      2.00000
     11     -35.9155      2.00000
     12     -35.9103      2.00000
     13     -35.8390      2.00000
     14     -35.8389      2.00000
     15     -35.7863      2.00000
     16     -35.7862      2.00000
     17     -35.7510      2.00000
     18     -35.7501      2.00000
     19     -35.7401      2.00000
     20     -35.7397      2.00000
     21     -35.7380      2.00000
     22     -35.7379      2.00000
     23     -35.7359      2.00000
     24     -35.7349      2.00000
     25     -35.7210      2.00000
     26     -35.7202      2.00000
     27     -35.7130      2.00000
     28     -35.7128      2.00000
     29     -35.7059      2.00000
     30     -35.7054      2.00000
     31     -18.3231      2.00000
     32     -18.3019      2.00000
     33     -18.2949      2.00000
     34     -18.2850      2.00000
     35     -18.2704      2.00000
     36     -18.2574      2.00000
     37     -18.2563      2.00000
     38     -18.2480      2.00000
     39     -18.2440      2.00000
     40     -18.2237      2.00000
     41     -18.2228      2.00000
     42     -18.1725      2.00000
     43     -18.1693      2.00000
     44     -18.1548      2.00000
     45     -18.1512      2.00000
     46     -18.1501      2.00000
     47     -18.0725      2.00000
     48     -18.0631      2.00000
     49     -17.5644      2.00000
     50     -17.4524      2.00000
     51     -17.4431      2.00000
     52     -17.3011      2.00000
     53     -17.2967      2.00000
     54     -17.2717      2.00000
     55     -17.2470      2.00000
     56     -17.2437      2.00000
     57     -17.2345      2.00000
     58     -17.2340      2.00000
     59     -17.2277      2.00000
     60     -17.2270      2.00000
     61     -17.2114      2.00000
     62     -17.1869      2.00000
     63     -17.1859      2.00000
     64     -17.1805      2.00000
     65     -17.1797      2.00000
     66     -17.1728      2.00000
     67     -17.1610      2.00000
     68     -17.1465      2.00000
     69     -17.1295      2.00000
     70     -17.1129      2.00000
     71     -17.1088      2.00000
     72     -17.1072      2.00000
     73     -17.0877      2.00000
     74     -17.0856      2.00000
     75     -17.0811      2.00000
     76     -17.0775      2.00000
     77     -17.0745      2.00000
     78     -17.0729      2.00000
     79     -17.0701      2.00000
     80     -17.0558      2.00000
     81     -17.0535      2.00000
     82     -17.0451      2.00000
     83     -17.0437      2.00000
     84     -17.0405      2.00000
     85     -17.0379      2.00000
     86     -17.0300      2.00000
     87     -17.0281      2.00000
     88     -17.0044      2.00000
     89     -16.9927      2.00000
     90     -16.9637      2.00000
     91     -16.9617      2.00000
     92     -16.9528      2.00000
     93     -16.9361      2.00000
     94     -16.9351      2.00000
     95     -16.9284      2.00000
     96     -16.9226      2.00000
     97     -16.9124      2.00000
     98     -16.8982      2.00000
     99     -16.8922      2.00000
    100     -16.8911      2.00000
    101     -16.8869      2.00000
    102     -16.8827      2.00000
    103     -16.8798      2.00000
    104     -16.8756      2.00000
    105     -16.8736      2.00000
    106     -16.8674      2.00000
    107     -16.8621      2.00000
    108     -16.8615      2.00000
    109     -16.8549      2.00000
    110     -16.8489      2.00000
    111     -16.8482      2.00000
    112     -16.8455      2.00000
    113     -16.8410      2.00000
    114     -16.8382      2.00000
    115     -16.8349      2.00000
    116     -16.8034      2.00000
    117     -16.8006      2.00000
    118     -16.7912      2.00000
    119     -16.7804      2.00000
    120     -16.7736      2.00000
    121     -16.7701      2.00000
    122     -16.7375      2.00000
    123     -16.7308      2.00000
    124     -16.7015      2.00000
    125     -16.6963      2.00000
    126     -16.6930      2.00000
    127     -16.6861      2.00000
    128     -16.6824      2.00000
    129     -16.6805      2.00000
    130     -16.6744      2.00000
    131     -16.6433      2.00000
    132     -16.6427      2.00000
    133     -16.6409      2.00000
    134     -16.6294      2.00000
    135     -16.6127      2.00000
    136     -16.6110      2.00000
    137     -16.5947      2.00000
    138     -16.5897      2.00000
    139     -15.5862      2.00000
    140     -15.4458      2.00000
    141     -15.4425      2.00000
    142     -15.4332      2.00000
    143     -15.4212      2.00000
    144     -15.3916      2.00000
    145     -15.3809      2.00000
    146     -15.3782      2.00000
    147     -15.3730      2.00000
    148     -15.3583      2.00000
    149     -15.3513      2.00000
    150     -15.3498      2.00000
    151     -15.3250      2.00000
    152     -15.3164      2.00000
    153     -15.3138      2.00000
    154     -15.3028      2.00000
    155     -15.2530      2.00000
    156     -15.2470      2.00000
    157     -15.2391      2.00000
    158     -15.2319      2.00000
    159     -15.2316      2.00000
    160     -15.2234      2.00000
    161     -15.2226      2.00000
    162     -15.2050      2.00000
    163     -15.2033      2.00000
    164     -15.1944      2.00000
    165     -15.1887      2.00000
    166     -15.1869      2.00000
    167     -15.1855      2.00000
    168     -15.1778      2.00000
    169     -15.1704      2.00000
    170     -15.1693      2.00000
    171     -15.1677      2.00000
    172     -15.1622      2.00000
    173     -15.1473      2.00000
    174     -15.1380      2.00000
    175     -15.1099      2.00000
    176     -15.0997      2.00000
    177     -15.0939      2.00000
    178     -15.0877      2.00000
    179     -15.0851      2.00000
    180     -15.0831      2.00000
    181     -15.0792      2.00000
    182     -15.0581      2.00000
    183     -15.0528      2.00000
    184     -15.0430      2.00000
    185     -15.0378      2.00000
    186     -15.0357      2.00000
    187     -15.0301      2.00000
    188     -15.0184      2.00000
    189     -15.0103      2.00000
    190     -14.9662      2.00000
    191     -14.9507      2.00000
    192     -14.9472      2.00000
    193     -14.9309      2.00000
    194     -14.8125      2.00000
    195     -14.7411      2.00000
    196     -14.7201      2.00000
    197     -14.6513      2.00000
    198     -14.6383      2.00000
    199      -5.3277      2.00000
    200      -5.1836      2.00000
    201      -5.1749      2.00000
    202      -5.0025      2.00000
    203      -4.9966      2.00000
    204      -4.9366      2.00000
    205      -4.9242      2.00000
    206      -4.9138      2.00000
    207      -4.9040      2.00000
    208      -4.9038      2.00000
    209      -4.8941      2.00000
    210      -4.8557      2.00000
    211      -4.8448      2.00000
    212      -4.8257      2.00000
    213      -4.8209      2.00000
    214      -4.8167      2.00000
    215      -4.8163      2.00000
    216      -4.8157      2.00000
    217      -3.2997      2.00000
    218      -3.1330      2.00000
    219      -3.0829      2.00000
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    445       8.5568      0.00000
    446       8.6020      0.00000
    447       8.6320      0.00000
    448       8.6503      0.00000
    449       8.6674      0.00000
    450       8.7609      0.00000
    451       8.7723      0.00000
    452       8.7933      0.00000
    453       8.8291      0.00000
    454       8.8476      0.00000
    455       8.8740      0.00000
    456       8.8762      0.00000
    457       8.8969      0.00000
    458       8.9046      0.00000
    459       8.9202      0.00000
    460       8.9241      0.00000
    461       8.9374      0.00000
    462       8.9744      0.00000
    463       8.9771      0.00000
    464       8.9886      0.00000
    465       9.0250      0.00000
    466       9.0783      0.00000
    467       9.0809      0.00000
    468       9.0936      0.00000
    469       9.1251      0.00000
    470       9.1448      0.00000
    471       9.1454      0.00000
    472       9.1616      0.00000
    473       9.1648      0.00000
    474       9.1783      0.00000
    475       9.2149      0.00000
    476       9.2313      0.00000
    477       9.2355      0.00000
    478       9.2455      0.00000
    479       9.2573      0.00000
    480       9.2755      0.00000
    481       9.2997      0.00000
    482       9.3219      0.00000
    483       9.3246      0.00000
    484       9.3487      0.00000
    485       9.3577      0.00000
    486       9.3585      0.00000
    487       9.3675      0.00000
    488       9.3850      0.00000
    489       9.3905      0.00000
    490       9.4013      0.00000
    491       9.4039      0.00000
    492       9.4094      0.00000
    493       9.4291      0.00000
    494       9.4419      0.00000
    495       9.4423      0.00000
    496       9.4464      0.00000
    497       9.4628      0.00000
    498       9.4737      0.00000
    499       9.4815      0.00000
    500       9.4856      0.00000
    501       9.4930      0.00000
    502       9.4986      0.00000
    503       9.5144      0.00000
    504       9.5495      0.00000
    505       9.5594      0.00000
    506       9.5764      0.00000
    507       9.5858      0.00000
    508       9.6135      0.00000
    509       9.6398      0.00000
    510       9.6517      0.00000
    511       9.6734      0.00000
    512       9.6891      0.00000
    513       9.7038      0.00000
    514       9.7078      0.00000
    515       9.7432      0.00000
    516       9.7498      0.00000
    517       9.7574      0.00000
    518       9.7890      0.00000
    519       9.8130      0.00000
    520       9.8394      0.00000
    521       9.8405      0.00000
    522       9.8729      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
 12.378 -15.076   0.025  -0.065  -0.043  -0.031   0.082   0.054
-15.076  18.383  -0.031   0.083   0.055   0.040  -0.104  -0.069
  0.025  -0.031  -8.570   0.027   0.020  10.313  -0.036  -0.027
 -0.065   0.083   0.027  -8.645  -0.054  -0.036  10.413   0.072
 -0.043   0.055   0.020  -0.054  -8.601  -0.027   0.072  10.354
 -0.031   0.040  10.313  -0.036  -0.027 -12.261   0.048   0.037
  0.082  -0.104  -0.036  10.413   0.072   0.048 -12.395  -0.096
  0.054  -0.069  -0.027   0.072  10.354   0.037  -0.096 -12.316
 total augmentation occupancy for first ion, spin component:           1
  2.916   0.520  -0.092   0.247   0.167  -0.040   0.109   0.073
  0.520   0.138  -0.087   0.231   0.154  -0.021   0.060   0.040
 -0.092  -0.087   2.210  -0.039  -0.044   0.263  -0.038  -0.031
  0.247   0.231  -0.039   2.373   0.111  -0.037   0.375   0.080
  0.167   0.154  -0.044   0.111   2.261  -0.031   0.080   0.306
 -0.040  -0.021   0.263  -0.037  -0.031   0.036  -0.011  -0.009
  0.109   0.060  -0.038   0.375   0.080  -0.011   0.069   0.024
  0.073   0.040  -0.031   0.080   0.306  -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    0.44: real time    0.44
    STRESS:  cpu time    1.33: real time    1.33
    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  3158.96112  3158.96112  3158.96112
  Ewald  -16834.25545-16853.97392-15853.44109    15.30964    13.86681   -62.76752
  Hartree  5622.58231  5608.71902  6059.24021     6.94787     7.10418   -14.67786
  E(xc)   -4053.16792 -4053.27288 -4048.54613     0.05529    -0.00721    -0.26859
  Local   -2050.51080 -2021.69709 -3387.52148   -21.08316   -22.05526    60.63499
  n-local -2180.26736 -2180.95841 -2195.63395    -0.12246     0.39839     0.18167
  augment  1163.96718  1164.37954  1164.08699    -0.02703     0.03844     1.03956
  Kinetic 15125.92326 15134.15007 15056.96926    -0.50102     0.43995    16.60236
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total     -46.76767   -43.69256   -45.88508     0.57913    -0.21470     0.74463
  in kB     -45.73285   -42.72577   -44.86978     0.56631    -0.20995     0.72815
  external pressure =      -44.44 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
 -----------------------------------------------------------------------------------------------
   0.866E+02 0.181E+00 0.101E+03   -.104E+03 0.990E+01 -.128E+03   0.176E+02 -.101E+02 0.265E+02   -.465E-03 -.575E-03 0.400E-03
   0.837E+02 -.226E+01 0.920E+02   -.990E+02 0.136E+02 -.120E+03   0.153E+02 -.113E+02 0.276E+02   -.221E-03 -.257E-03 0.161E-03
   0.933E+02 0.623E+01 0.112E+03   -.111E+03 0.299E+01 -.139E+03   0.177E+02 -.923E+01 0.270E+02   -.582E-03 -.523E-03 0.128E-03
   -.933E+02 -.624E+01 -.112E+03   0.111E+03 -.296E+01 0.139E+03   -.177E+02 0.920E+01 -.270E+02   0.511E-03 0.356E-03 -.188E-03
   -.837E+02 0.226E+01 -.921E+02   0.990E+02 -.136E+02 0.120E+03   -.153E+02 0.113E+02 -.276E+02   0.136E-03 0.898E-04 -.136E-03
   -.866E+02 -.197E+00 -.101E+03   0.104E+03 -.986E+01 0.128E+03   -.176E+02 0.101E+02 -.265E+02   0.375E-03 0.437E-03 -.471E-03
   -.448E+02 0.747E+02 0.100E+03   0.446E+02 -.941E+02 -.127E+03   0.132E+00 0.195E+02 0.275E+02   -.224E-03 0.527E-03 -.515E-03
   -.401E+02 0.749E+02 0.925E+02   0.385E+02 -.942E+02 -.120E+03   0.167E+01 0.192E+02 0.276E+02   -.392E-05 0.395E-03 0.616E-04
   -.510E+02 0.784E+02 0.110E+03   0.522E+02 -.983E+02 -.137E+03   -.116E+01 0.200E+02 0.268E+02   -.267E-03 0.301E-03 -.332E-03
   0.511E+02 -.783E+02 -.110E+03   -.522E+02 0.983E+02 0.137E+03   0.119E+01 -.200E+02 -.268E+02   0.436E-03 -.277E-03 0.280E-03
   0.402E+02 -.750E+02 -.926E+02   -.385E+02 0.942E+02 0.120E+03   -.164E+01 -.192E+02 -.276E+02   0.189E-03 -.383E-03 -.444E-04
   0.448E+02 -.747E+02 -.100E+03   -.447E+02 0.941E+02 0.128E+03   -.107E+00 -.195E+02 -.275E+02   0.392E-03 -.526E-03 0.457E-03
   -.430E+02 -.769E+02 0.991E+02   0.602E+02 0.862E+02 -.127E+03   -.171E+02 -.932E+01 0.275E+02   0.204E-03 0.982E-05 0.143E-03
   -.429E+02 -.719E+02 0.930E+02   0.601E+02 0.797E+02 -.121E+03   -.172E+02 -.775E+01 0.279E+02   0.382E-03 -.111E-03 0.282E-03
   -.416E+02 -.844E+02 0.111E+03   0.585E+02 0.949E+02 -.138E+03   -.169E+02 -.104E+02 0.270E+02   0.951E-04 -.247E-03 -.114E-03
   0.416E+02 0.845E+02 -.111E+03   -.585E+02 -.949E+02 0.138E+03   0.169E+02 0.104E+02 -.270E+02   -.198E-03 0.404E-03 0.462E-04
   0.429E+02 0.719E+02 -.931E+02   -.601E+02 -.797E+02 0.121E+03   0.171E+02 0.778E+01 -.279E+02   -.496E-03 0.265E-03 -.255E-03
   0.430E+02 0.769E+02 -.992E+02   -.601E+02 -.863E+02 0.127E+03   0.171E+02 0.934E+01 -.276E+02   -.283E-03 0.127E-03 -.195E-03
   -.861E+02 -.222E+01 0.982E+02   0.102E+03 -.819E+01 -.126E+03   -.163E+02 0.104E+02 0.274E+02   -.165E-03 -.254E-03 -.511E-03
   -.105E+03 -.737E+01 0.106E+03   0.123E+03 -.116E+01 -.132E+03   -.186E+02 0.852E+01 0.265E+02   -.938E-04 -.461E-03 0.402E-04
   -.888E+02 -.490E+01 0.107E+03   0.105E+03 -.547E+01 -.134E+03   -.159E+02 0.104E+02 0.274E+02   -.728E-03 -.514E-03 0.602E-03
   0.888E+02 0.488E+01 -.106E+03   -.105E+03 0.549E+01 0.134E+03   0.159E+02 -.104E+02 -.274E+02   0.630E-03 0.384E-03 -.678E-03
   0.105E+03 0.736E+01 -.106E+03   -.123E+03 0.119E+01 0.132E+03   0.186E+02 -.855E+01 -.265E+02   0.252E-04 0.281E-03 0.233E-03
   0.861E+02 0.222E+01 -.982E+02   -.102E+03 0.821E+01 0.126E+03   0.163E+02 -.105E+02 -.274E+02   0.964E-04 0.103E-03 0.419E-03
   0.443E+02 -.765E+02 0.916E+02   -.429E+02 0.959E+02 -.119E+03   -.137E+01 -.194E+02 0.270E+02   -.334E-03 -.249E-03 -.271E-03
   0.591E+02 -.855E+02 0.106E+03   -.601E+02 0.106E+03 -.132E+03   0.103E+01 -.200E+02 0.268E+02   -.115E-03 -.152E-03 0.101E-03
   0.467E+02 -.787E+02 0.108E+03   -.474E+02 0.986E+02 -.135E+03   0.695E+00 -.199E+02 0.270E+02   -.179E-03 -.209E-03 0.404E-03
   -.467E+02 0.787E+02 -.108E+03   0.474E+02 -.986E+02 0.135E+03   -.667E+00 0.199E+02 -.270E+02   0.355E-03 0.194E-03 -.484E-03
   -.591E+02 0.856E+02 -.106E+03   0.601E+02 -.106E+03 0.132E+03   -.101E+01 0.200E+02 -.268E+02   0.306E-03 0.177E-03 0.167E-03
   -.443E+02 0.765E+02 -.915E+02   0.429E+02 -.959E+02 0.119E+03   0.140E+01 0.194E+02 -.270E+02   0.480E-03 0.261E-03 0.178E-03
   0.442E+02 0.763E+02 0.897E+02   -.618E+02 -.853E+02 -.116E+03   0.175E+02 0.893E+01 0.267E+02   -.449E-03 0.171E-03 -.590E-03
   0.459E+02 0.953E+02 0.105E+03   -.628E+02 -.107E+03 -.131E+03   0.169E+02 0.114E+02 0.264E+02   -.412E-04 0.803E-04 0.135E-03
   0.414E+02 0.807E+02 0.108E+03   -.580E+02 -.915E+02 -.135E+03   0.165E+02 0.108E+02 0.270E+02   -.205E-03 -.388E-04 0.396E-03
   -.414E+02 -.807E+02 -.108E+03   0.580E+02 0.914E+02 0.135E+03   -.166E+02 -.108E+02 -.270E+02   0.123E-03 0.189E-03 -.493E-03
   -.459E+02 -.953E+02 -.105E+03   0.628E+02 0.107E+03 0.131E+03   -.170E+02 -.114E+02 -.264E+02   -.833E-04 0.755E-04 0.141E-03
   -.442E+02 -.763E+02 -.896E+02   0.617E+02 0.852E+02 0.116E+03   -.175E+02 -.890E+01 -.267E+02   0.370E-03 -.313E-04 0.520E-03
   -.600E+02 -.286E+02 -.336E+01   0.852E+02 0.486E+02 0.357E+01   -.252E+02 -.200E+02 -.209E+00   0.214E-03 -.377E-04 -.112E-03
   -.646E+02 -.213E+02 -.643E+01   0.905E+02 0.401E+02 0.598E+01   -.259E+02 -.188E+02 0.464E+00   -.864E-04 0.919E-04 0.324E-03
   -.645E+02 -.281E+02 0.435E+01   0.904E+02 0.478E+02 -.381E+01   -.259E+02 -.197E+02 -.547E+00   0.116E-03 -.280E-03 0.506E-03
   0.644E+02 0.279E+02 -.436E+01   -.902E+02 -.476E+02 0.382E+01   0.259E+02 0.197E+02 0.542E+00   -.136E-03 0.314E-03 -.623E-03
   0.645E+02 0.211E+02 0.645E+01   -.903E+02 -.399E+02 -.600E+01   0.258E+02 0.188E+02 -.457E+00   0.996E-04 -.299E-04 -.130E-03
   0.598E+02 0.285E+02 0.334E+01   -.850E+02 -.484E+02 -.354E+01   0.252E+02 0.199E+02 0.207E+00   -.212E-03 0.786E-04 0.391E-04
   0.565E+02 -.450E+02 -.344E+01   -.863E+02 0.572E+02 0.355E+01   0.298E+02 -.122E+02 -.118E+00   0.457E-04 -.299E-03 -.757E-03
   0.512E+02 -.466E+02 -.852E+01   -.804E+02 0.596E+02 0.833E+01   0.292E+02 -.129E+02 0.183E+00   0.632E-05 -.148E-03 0.393E-03
   0.550E+02 -.401E+02 0.816E+01   -.849E+02 0.527E+02 -.794E+01   0.299E+02 -.126E+02 -.212E+00   -.110E-03 -.502E-03 -.123E-03
   -.548E+02 0.400E+02 -.817E+01   0.846E+02 -.526E+02 0.796E+01   -.298E+02 0.126E+02 0.208E+00   0.891E-04 0.471E-03 0.333E-05
   -.510E+02 0.466E+02 0.851E+01   0.801E+02 -.595E+02 -.832E+01   -.292E+02 0.129E+02 -.182E+00   -.823E-04 0.136E-03 -.199E-03
   -.563E+02 0.449E+02 0.346E+01   0.861E+02 -.571E+02 -.357E+01   -.298E+02 0.122E+02 0.119E+00   -.867E-04 0.288E-03 0.688E-03
   0.603E+01 0.664E+02 -.169E+01   -.250E+01 -.985E+02 0.183E+01   -.352E+01 0.321E+02 -.153E+00   -.279E-03 -.169E-03 -.241E-03
   0.119E+02 0.662E+02 -.507E+01   -.830E+01 -.980E+02 0.445E+01   -.359E+01 0.318E+02 0.615E+00   -.940E-04 -.749E-04 0.284E-03
   0.112E+02 0.690E+02 0.983E+01   -.720E+01 -.101E+03 -.101E+02   -.403E+01 0.320E+02 0.240E+00   -.107E-03 -.150E-03 -.551E-04
   -.113E+02 -.688E+02 -.982E+01   0.725E+01 0.101E+03 0.101E+02   0.403E+01 -.320E+02 -.243E+00   0.152E-03 0.140E-03 -.637E-04
   -.119E+02 -.660E+02 0.507E+01   0.835E+01 0.977E+02 -.445E+01   0.359E+01 -.317E+02 -.610E+00   0.149E-03 0.128E-04 -.898E-04
   -.608E+01 -.662E+02 0.168E+01   0.256E+01 0.983E+02 -.182E+01   0.351E+01 -.321E+02 0.153E+00   0.323E-03 0.139E-03 0.156E-03
   -.898E+02 0.153E+02 0.396E+01   0.119E+03 -.987E+00 -.505E+01   -.287E+02 -.143E+02 0.107E+01   -.435E-03 0.229E-03 -.655E-03
   -.873E+02 0.125E+02 -.137E+02   0.116E+03 0.220E+01 0.157E+02   -.286E+02 -.147E+02 -.198E+01   0.457E-04 0.291E-04 0.130E-03
   -.847E+02 0.121E+02 0.122E+02   0.113E+03 0.282E+01 -.130E+02   -.282E+02 -.149E+02 0.863E+00   0.121E-03 0.245E-03 -.873E-04
   0.848E+02 -.121E+02 -.121E+02   -.113E+03 -.282E+01 0.130E+02   0.282E+02 0.149E+02 -.864E+00   -.550E-04 -.387E-03 -.203E-05
   0.873E+02 -.125E+02 0.137E+02   -.116E+03 -.220E+01 -.157E+02   0.286E+02 0.147E+02 0.198E+01   0.191E-04 -.202E-03 0.379E-04
   0.899E+02 -.153E+02 -.399E+01   -.119E+03 0.994E+00 0.509E+01   0.287E+02 0.143E+02 -.108E+01   0.515E-03 -.355E-03 0.595E-03
   0.352E+02 -.739E+02 -.743E+01   -.625E+02 0.903E+02 0.802E+01   0.273E+02 -.164E+02 -.580E+00   -.537E-04 0.465E-03 -.796E-04
   0.338E+02 -.828E+02 -.975E+01   -.608E+02 0.100E+03 0.108E+02   0.270E+02 -.176E+02 -.106E+01   0.278E-04 0.125E-03 0.345E-03
   0.311E+02 -.795E+02 0.119E+02   -.582E+02 0.965E+02 -.129E+02   0.272E+02 -.170E+02 0.996E+00   0.147E-03 0.251E-03 0.417E-03
   -.311E+02 0.795E+02 -.119E+02   0.583E+02 -.965E+02 0.129E+02   -.272E+02 0.171E+02 -.100E+01   -.553E-04 -.136E-03 -.506E-03
   -.338E+02 0.828E+02 0.976E+01   0.609E+02 -.100E+03 -.108E+02   -.270E+02 0.177E+02 0.107E+01   0.993E-04 0.458E-05 -.180E-03
   -.353E+02 0.740E+02 0.745E+01   0.626E+02 -.904E+02 -.804E+01   -.273E+02 0.164E+02 0.581E+00   0.115E-03 -.335E-03 0.508E-05
   0.445E+02 0.656E+02 -.458E+01   -.450E+02 -.974E+02 0.528E+01   0.498E+00 0.318E+02 -.695E+00   0.186E-03 0.781E-04 -.598E-03
   0.541E+02 0.712E+02 -.147E+02   -.557E+02 -.103E+03 0.165E+02   0.161E+01 0.321E+02 -.184E+01   -.467E-05 0.571E-04 0.370E-03
   0.543E+02 0.690E+02 0.687E+01   -.556E+02 -.101E+03 -.716E+01   0.126E+01 0.322E+02 0.292E+00   -.613E-04 0.352E-03 0.418E-04
   -.543E+02 -.690E+02 -.686E+01   0.556E+02 0.101E+03 0.715E+01   -.129E+01 -.322E+02 -.293E+00   -.885E-04 -.358E-03 -.137E-03
   -.541E+02 -.712E+02 0.147E+02   0.557E+02 0.103E+03 -.165E+02   -.164E+01 -.322E+02 0.184E+01   -.180E-03 -.162E-04 -.205E-03
   -.445E+02 -.657E+02 0.457E+01   0.450E+02 0.974E+02 -.526E+01   -.521E+00 -.318E+02 0.693E+00   -.331E-03 -.601E-04 0.531E-03
   0.204E+02 0.133E+01 -.455E+02   -.330E+02 -.271E+01 0.765E+02   0.126E+02 0.140E+01 -.311E+02   -.699E-04 0.239E-03 -.830E-03
   -.110E+00 0.122E-01 -.484E+02   0.217E+00 -.531E-01 0.810E+02   -.102E+00 0.393E-01 -.326E+02   0.888E-04 -.774E-04 0.332E-03
   -.127E+01 -.441E+00 0.358E+02   0.192E+01 0.741E+00 -.682E+02   -.650E+00 -.299E+00 0.323E+02   -.406E-03 -.637E-04 0.125E-03
   0.127E+01 0.444E+00 -.358E+02   -.192E+01 -.743E+00 0.681E+02   0.644E+00 0.298E+00 -.323E+02   0.403E-03 0.561E-04 -.192E-03
   0.965E-01 -.574E-02 0.484E+02   -.200E+00 0.442E-01 -.810E+02   0.975E-01 -.369E-01 0.326E+02   -.103E-03 0.732E-04 -.266E-03
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   -.972E+01 -.111E+03 -.705E+01   0.833E+01 0.109E+03 0.747E+01   0.141E+01 0.147E+01 -.421E+00   -.154E-03 -.296E-03 -.625E-03
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   0.999E+01 0.122E+03 0.251E+02   -.814E+01 -.121E+03 -.249E+02   -.184E+01 -.116E+01 -.206E+00   0.149E-03 0.250E-03 0.162E-03
   0.972E+01 0.111E+03 0.703E+01   -.833E+01 -.109E+03 -.745E+01   -.140E+01 -.147E+01 0.423E+00   0.450E-03 0.441E-03 0.499E-03
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   -.222E+01 0.297E+01 0.682E+02   0.217E+01 -.295E+01 -.682E+02   0.499E-01 -.181E-01 0.580E-01   0.497E-04 -.407E-04 -.299E-03
   0.306E+01 0.506E+01 0.504E+02   -.297E+01 -.507E+01 -.506E+02   -.974E-01 0.105E-01 0.192E+00   0.929E-04 0.790E-03 0.208E-03
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   0.273E+01 0.167E+01 -.494E+02   -.271E+01 -.167E+01 0.493E+02   -.188E-01 -.447E-02 0.410E-01   -.128E-03 0.316E-03 0.195E-03
   0.450E+01 0.199E+01 -.454E+02   -.442E+01 -.211E+01 0.456E+02   -.110E+00 0.109E+00 -.137E+00   0.954E-03 0.107E-02 0.355E-03
   -.450E+01 -.198E+01 0.455E+02   0.441E+01 0.210E+01 -.456E+02   0.110E+00 -.109E+00 0.132E+00   -.933E-03 -.109E-02 -.745E-03
   -.273E+01 -.169E+01 0.494E+02   0.271E+01 0.169E+01 -.494E+02   0.186E-01 0.447E-02 -.449E-01   0.140E-03 -.326E-03 0.133E-03
   0.830E+01 0.541E+01 0.584E+02   -.806E+01 -.528E+01 -.588E+02   -.222E+00 -.128E+00 0.349E+00   -.267E-03 -.104E-02 0.659E-03
   0.837E+01 0.410E+02 0.256E+00   -.924E+01 -.404E+02 -.113E+00   0.870E+00 -.632E+00 -.983E-01   -.565E-03 0.132E-03 -.584E-03
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   0.294E+02 -.291E+02 -.369E+01   -.283E+02 0.297E+02 0.357E+01   -.117E+01 -.687E+00 0.126E+00   0.355E-03 -.358E-03 0.246E-03
   0.303E+02 -.285E+02 -.774E+01   -.290E+02 0.290E+02 0.753E+01   -.127E+01 -.528E+00 0.192E+00   -.285E-03 -.104E-03 0.616E-03
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   -.312E+02 0.299E+02 -.854E+01   0.302E+02 -.304E+02 0.849E+01   0.101E+01 0.449E+00 0.467E-01   -.581E-03 -.858E-05 -.763E-03
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   0.207E+02 0.180E+01 -.657E+02   -.237E+02 -.213E+01 0.728E+02   0.303E+01 0.332E+00 -.715E+01   0.255E-04 0.123E-04 -.404E-05
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   0.101E+01 0.337E+00 -.721E+02   -.118E+01 -.390E+00 0.800E+02   0.158E+00 0.551E-01 -.785E+01   -.144E-04 -.339E-05 0.735E-04
 -----------------------------------------------------------------------------------------------
   0.352E-01 0.709E-02 0.125E-01   0.882E-13 -.212E-12 -.853E-13   -.362E-01 -.740E-02 -.132E-01   -.142E-04 -.603E-05 -.502E-04
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      2.82379      0.70272      0.49912        -0.008448     -0.004405     -0.032795
      2.95482      0.74895      7.35398         0.011330     -0.012873      0.013687
      2.82821      0.67874     14.31262        -0.011085     -0.007459      0.001537
      1.94916      7.59362      6.42199         0.014662      0.000627      0.003352
      1.82294      7.52369     13.38043        -0.008144      0.005824     -0.004498
      1.95390      7.56989     20.23525         0.011192     -0.001162      0.037831
      7.51696      2.13997      0.46406        -0.003112      0.016126     -0.012791
      7.44270      2.16918      7.36690         0.002274      0.007218      0.016566
      7.56701      2.12005     14.31818        -0.010230      0.018532      0.011935
     -2.78954      6.15236      6.41639         0.014329     -0.013245     -0.008483
     -2.66519      6.10315     13.36758         0.002449      0.000377     -0.006838
     -2.73957      6.13244     20.27047         0.007073     -0.011636      0.017519
      3.94291      5.40828      0.45028         0.020928     -0.004430      0.005346
      3.94044      5.34364      7.36087        -0.002766      0.001924      0.015365
      3.94037      5.45192     14.29597         0.002474     -0.001558      0.011003
      0.83730      2.82046      6.43849        -0.009829      0.002199     -0.005664
      0.83721      2.92868     13.37360        -0.003667     -0.000603     -0.008817
      0.83454      2.86409     20.28425        -0.027218      0.005126     -0.000406
      1.87703      7.55074      3.91659        -0.022606      0.016144     -0.005278
      1.99210      7.62899     10.88786        -0.001583     -0.013688     -0.010179
      1.85561      7.54027     17.73236         0.010786     -0.010270     -0.017275
      2.92155      0.73204      3.00218        -0.006648      0.003408      0.008411
      2.78556      0.64351      9.84668         0.002292      0.009195      0.007674
      2.90048      0.72185     16.81808         0.027067     -0.024228     -0.002507
     -2.68049      6.10596      3.91924         0.009521      0.021716     -0.004203
     -2.77699      6.16263     10.86804        -0.002672      0.003630     -0.000006
     -2.77274      6.16998     17.76798         0.010096     -0.005978     -0.001581
      7.55000      2.10255      2.96671        -0.005945      0.011573     -0.005260
      7.55478      2.10973      9.86654         0.006324     -0.000183     -0.002400
      7.45789      2.16639     16.81539        -0.004590     -0.014211     -0.004236
      0.82362      2.88886      3.93772        -0.009045      0.000940      0.012777
      0.82107      2.75274     10.87703        -0.004740     -0.005295     -0.001687
      0.83361      2.77859     17.78046        -0.021346     -0.001242      0.001006
      3.94386      5.49369      2.95417         0.015336      0.001860     -0.006463
      3.95663      5.51973      9.85753        -0.000448      0.006322     -0.001673
      3.95403      5.38350     16.79688        -0.001296     -0.001777     -0.023361
     -0.85687      4.03742      1.73427        -0.009210     -0.012744     -0.000336
     -0.83982      4.02058      8.62426         0.019710      0.013807      0.010282
     -0.84847      4.04341     15.57495         0.013811      0.009255      0.000247
      5.62577      4.22880      5.15969         0.012675      0.013558     -0.000290
      5.61724      4.25164     12.11022         0.004933      0.006813     -0.009999
      5.63394      4.23492     19.00027         0.033060      0.032917      0.000481
      1.70456      5.51056      1.71489        -0.023245     -0.003830     -0.011274
      1.71278      5.53737      8.63583        -0.018970      0.005422     -0.005253
      1.70854      5.50519     15.55267        -0.033464      0.012094      0.004518
      3.06940      2.76716      5.18180        -0.001887      0.000441     -0.004378
      3.06511      2.73481     12.09876        -0.008516      0.004948      0.005129
      3.07314      2.76183     19.01967        -0.005048      0.013711      0.011254
     -0.88599      6.99121      1.73117         0.006237     -0.021894     -0.004707
     -0.87068      6.98431      8.61098         0.004422     -0.033160     -0.005249
     -0.85814      6.99881     15.55685         0.011803     -0.037951      0.006737
      5.63568      1.27392      5.17783        -0.005087      0.006079     -0.007107
      5.64829      1.28849     12.12349         0.000963      0.002965      0.005654
      5.66346      1.28158     19.00331        -0.001099     -0.009685      0.004565
      5.03222      1.01177      1.67809         0.027839      0.011371     -0.016616
      5.02713      1.01736      8.73120        -0.009421     -0.012786     -0.013163
      5.01661      1.04206     15.51268         0.008287     -0.004411     -0.000670
     -0.23909      7.23060      5.22182        -0.014188     -0.006606      0.000482
     -0.24933      7.25514     12.00339         0.001160      0.003529      0.013178
     -0.25467      7.26083     19.05666        -0.037159     -0.021828      0.017114
      6.14322      3.80345      1.75038         0.030310     -0.020559      0.008540
      6.15211      3.85270      8.69593         0.001437     -0.007951      0.020264
      6.14742      3.84271     15.50213         0.003310     -0.018456     -0.000535
     -1.37002      4.42974      5.23249         0.010304      0.017482      0.000169
     -1.37450      4.41971     12.03876         0.010764      0.006298     -0.020052
     -1.36602      4.46905     18.98409        -0.016325      0.018127     -0.009132
      3.17589      3.41164      1.75816         0.008233      0.021908     -0.003105
      3.14433      3.40667      8.73233        -0.000688      0.005191     -0.003867
      3.15516      3.38967     15.51738         0.000062      0.004931      0.003866
      1.62241      4.88260      5.21708        -0.005493      0.008610     -0.003947
      1.63337      4.86560     12.00234        -0.003447      0.007644      0.003315
      1.60144      4.86061     18.97640        -0.012910     -0.009862      0.002366
      0.06053     -0.00002      1.62123        -0.011850      0.018644     -0.030102
      9.54965      0.00289      8.26633         0.005854     -0.001683     -0.002749
     -4.78926      8.26764     15.79360         0.002658      0.000548     -0.002722
      0.01457      0.00482      4.94112        -0.002571     -0.000692     -0.002086
     -4.77199      8.26952     12.46811        -0.005798      0.001703      0.005553
     -0.05938     -0.00001     19.11332         0.009413     -0.018723      0.034052
      1.20743      2.14233      1.77853         0.003398     -0.020362      0.002402
      1.18610      2.04279      8.64874         0.001852     -0.000406      0.002452
      1.18618      2.07320     15.54566         0.000580     -0.001945     -0.006374
      3.59130      6.19921      5.18891         0.003493     -0.001370      0.006569
      3.59150      6.22966     12.08578         0.001993     -0.002066     -0.002833
      3.56993      6.12985     18.95593         0.000837      0.017474     -0.002156
      7.19238     -0.00954      1.72731        -0.011520     -0.004799      0.007540
      7.19031      0.00477      8.65162        -0.000074      0.000597     -0.010746
      7.14598      0.00410     15.54178         0.001331      0.000520     -0.000826
      2.40754     -0.00412      5.19280        -0.000320      0.004843      0.001282
     -2.41263      8.26760     12.08291         0.000282      0.003997      0.010635
      2.36093      0.00952     19.00740         0.012126      0.009323     -0.007670
     -3.56254      6.14863      1.76088         0.007389      0.006488     -0.001656
      5.95428      6.22993      8.64216        -0.005791     -0.000298      0.006257
     -3.58007      6.20230     15.53486        -0.004014      0.002321      0.003871
     -1.19456      2.07025      5.19967        -0.000850     -0.004330     -0.003207
     -1.17662      2.04250     12.09243         0.002057     -0.001694     -0.006677
     -1.21222      2.12393     18.97366        -0.011783     -0.008528      0.001585
      0.01328      5.50793      6.92844        -0.003517     -0.005828      0.000512
      0.00824      5.51518     13.81201         0.000680     -0.008842     -0.000128
     -0.01073      5.51086      0.01278         0.012135     -0.000618      0.004354
      4.76935      2.75721      6.92262        -0.000526      0.008620     -0.001894
      4.76444      2.76453     13.80610         0.003285      0.006164     -0.001492
      4.78801      2.76150     20.72177        -0.011839      0.000676     -0.004965
      4.76854      2.70987      3.46999        -0.014629      0.001813      0.015978
      4.79443      2.76299     10.40356        -0.006167     -0.003643      0.001063
      4.78815      2.74785     17.27223        -0.023272     -0.004314      0.005231
     -0.01071      5.52460      3.46230         0.023248      0.004526     -0.004224
     -0.01680      5.50940     10.33101         0.006240      0.003851     -0.000673
      0.00897      5.56269     17.26459         0.014739     -0.001868     -0.013941
      3.66722      0.25212      1.72447        -0.007993     -0.027006      0.044387
      3.67250      0.24422      8.63643         0.000849      0.043417     -0.010058
      3.66655      0.25461     15.54976        -0.023462      0.042540      0.016122
      1.11108      8.01727      5.18482         0.014451      0.010732     -0.013061
      1.10522      8.02778     12.09814        -0.003112      0.003371      0.004248
      1.11028      8.01981     19.01003         0.004327      0.077988     -0.040775
      7.50826      3.04031      1.72854        -0.011769     -0.012987      0.003437
      7.49666      3.05919      8.63803        -0.028899     -0.017082     -0.017706
      7.50269      3.06613     15.54901        -0.015559     -0.018931     -0.010288
     -2.72468      5.20668      5.18553        -0.029964     -0.014024      0.014848
     -2.71852      5.21350     12.09662        -0.013532     -0.011090      0.010542
     -2.73048      5.23245     19.00598        -0.030348     -0.013760     -0.001327
      3.15930      4.97498      1.71837        -0.009288     -0.017137      0.009034
      3.15514      4.96694      8.64660         0.022996     -0.012489     -0.021377
      3.15289      4.95128     15.53784         0.031253      0.000226      0.009918
      1.62409      3.32135      5.19657         0.024103     -0.023635     -0.004981
      1.62209      3.30568     12.08798         0.017360     -0.010942      0.019081
      1.61765      3.29759     19.01619         0.051601     -0.003143     -0.008453
      0.03398      0.01208      3.96128         0.005823     -0.001598     -0.000087
     -4.76933      8.26874     13.44635         0.001270     -0.000671     -0.005043
      9.11514     -0.04177     20.01489         0.002916      0.004156     -0.017674
      0.43660      0.04169      0.71909        -0.001048     -0.004059      0.013934
      9.54688      0.00374      7.28816        -0.001078      0.000565      0.002458
     -4.80882      8.26035     16.77334        -0.005841      0.001590      0.004523
 -----------------------------------------------------------------------------------
    total drift:                               -0.000938     -0.000316     -0.000782


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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -934.62333518 eV

  energy  without entropy=     -934.62333518  energy(sigma->0) =     -934.62333518
 
 d Force = 0.2577718E-03[ 0.371E-04, 0.478E-03]  d Energy = 0.2737430E-03-0.160E-04
 d Force =-0.3415691E+00[-0.343E+00,-0.340E+00]  d Ewald  =-0.3415658E+00-0.330E-05


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


    POTLOK:  cpu time    0.05: real time    0.05


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


 stress matrix after NEB project (eV)
    -46.76767      0.57913      0.74463
      0.57913    -43.69256     -0.21470
      0.74463     -0.21470    -45.88508
  FORCES: max atom, RMS     0.088111    0.023144
  FORCE total and by dimension    0.265903    0.077988
  Stress total and by dimension   78.762727   46.767674


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


    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   :      61315.44 KBytes
  max/ min on nodes  :       5745.82       4782.58

    ORTHCH:  cpu time    0.24: real time    0.25
     LOOP+:  cpu time   11.13: real time   11.19


----------------------------------------- Iteration   48(   1)  ---------------------------------------


    POTLOK:  cpu time    0.03: real time    0.03
    SETDIJ:  cpu time    0.01: real time    0.01
     EDDAV:  cpu time    1.74: real time    1.75
       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    1.82: real time    1.83

 eigenvalue-minimisations  :  4176
 total energy-change (2. order) : 0.6807362E-03  (-0.7705656E-01)
 number of electron     864.0000023 magnetization 
 augmentation part      122.8606798 magnetization 

 Broyden mixing:
  rms(total) = 0.20502E-01    rms(broyden)= 0.20420E-01
  rms(prec ) = 0.20880E-01
  weight for this iteration     100.00

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      3158.96111844
  Ewald energy   TEWEN  =    -49540.82967991
  -Hartree energ DENC   =    -17290.84016781
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      3631.59766053
  PAW double counting   =    101762.07855848  -101758.32566992
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -8039.95075804
  atomic energy  EATOM  =     67142.68628395
  ---------------------------------------------------
  free energy    TOTEN  =      -934.62265428 eV

  energy without entropy =     -934.62265428  energy(sigma->0) =     -934.62265428


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




----------------------------------------- Iteration   48(   2)  ---------------------------------------


    POTLOK:  cpu time    0.03: real time    0.03
    SETDIJ:  cpu time    0.01: real time    0.01
    EDDIAG:  cpu time    0.34: real time    0.34
  RMM-DIIS:  cpu time    0.73: real time    0.73
    ORTHCH:  cpu time    0.12: real time    0.12
       DOS:  cpu time    0.00: real time    0.00
    CHARGE:  cpu time    0.04: real time    0.04
    MIXING:  cpu time    0.00: real time    0.00
    --------------------------------------------
      LOOP:  cpu time    1.27: real time    1.28

 eigenvalue-minimisations  :  4176
 total energy-change (2. order) :-0.1871420E-02  (-0.2168528E-02)
 number of electron     864.0000023 magnetization 
 augmentation part      122.8605640 magnetization 

 Broyden mixing:
  rms(total) = 0.80416E-02    rms(broyden)= 0.80129E-02
  rms(prec ) = 0.84425E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.9933
  0.9933

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      3158.96111844
  Ewald energy   TEWEN  =    -49540.82967991
  -Hartree energ DENC   =    -17290.88887320
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      3631.60043708
  PAW double counting   =    101764.44948443  -101760.69802409
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -8039.90527239
  atomic energy  EATOM  =     67142.68628395
  ---------------------------------------------------
  free energy    TOTEN  =      -934.62452570 eV

  energy without entropy =     -934.62452570  energy(sigma->0) =     -934.62452570


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




----------------------------------------- Iteration   48(   3)  ---------------------------------------


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

 eigenvalue-minimisations  :  5208
 total energy-change (2. order) : 0.1656614E-03  (-0.7114366E-04)
 number of electron     864.0000023 magnetization 
 augmentation part      122.8605434 magnetization 

 Broyden mixing:
  rms(total) = 0.49517E-02    rms(broyden)= 0.49476E-02
  rms(prec ) = 0.52243E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.6490
  1.0477  2.2504

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      3158.96111844
  Ewald energy   TEWEN  =    -49540.82967991
  -Hartree energ DENC   =    -17290.89805805
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      3631.60081125
  PAW double counting   =    101764.74389552  -101760.99354613
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -8039.89518511
  atomic energy  EATOM  =     67142.68628395
  ---------------------------------------------------
  free energy    TOTEN  =      -934.62436003 eV

  energy without entropy =     -934.62436003  energy(sigma->0) =     -934.62436003


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




----------------------------------------- Iteration   48(   4)  ---------------------------------------


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

 eigenvalue-minimisations  :  4524
 total energy-change (2. order) : 0.3601753E-04  (-0.4050270E-04)
 number of electron     864.0000023 magnetization 
 augmentation part      122.8605692 magnetization 

 Broyden mixing:
  rms(total) = 0.16555E-02    rms(broyden)= 0.16534E-02
  rms(prec ) = 0.17556E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.3266
  2.2105  0.9117  0.8574

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      3158.96111844
  Ewald energy   TEWEN  =    -49540.82967991
  -Hartree energ DENC   =    -17290.90814221
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      3631.60130156
  PAW double counting   =    101765.09324690  -101761.34420162
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -8039.88425111
  atomic energy  EATOM  =     67142.68628395
  ---------------------------------------------------
  free energy    TOTEN  =      -934.62432402 eV

  energy without entropy =     -934.62432402  energy(sigma->0) =     -934.62432402


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




----------------------------------------- Iteration   48(   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    1.14: real time    1.14
    ORTHCH:  cpu time    0.12: real time    0.12
       DOS:  cpu time    0.00: real time    0.00
    CHARGE:  cpu time    0.04: real time    0.04
    MIXING:  cpu time    0.00: real time    0.00
    --------------------------------------------
      LOOP:  cpu time    1.67: real time    1.68

 eigenvalue-minimisations  :  6446
 total energy-change (2. order) : 0.7816649E-05  (-0.3329818E-05)
 number of electron     864.0000023 magnetization 
 augmentation part      122.8605563 magnetization 

 Broyden mixing:
  rms(total) = 0.92609E-03    rms(broyden)= 0.92591E-03
  rms(prec ) = 0.97697E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.4187
  2.2676  0.9000  1.2536  1.2536

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      3158.96111844
  Ewald energy   TEWEN  =    -49540.82967991
  -Hartree energ DENC   =    -17290.90976787
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      3631.60142899
  PAW double counting   =    101765.15119242  -101761.40214501
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -8039.88274721
  atomic energy  EATOM  =     67142.68628395
  ---------------------------------------------------
  free energy    TOTEN  =      -934.62431620 eV

  energy without entropy =     -934.62431620  energy(sigma->0) =     -934.62431620


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




----------------------------------------- Iteration   48(   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    0.95: 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    1.50: real time    1.57

 eigenvalue-minimisations  :  5715
 total energy-change (2. order) :-0.4199828E-06  (-0.2603229E-05)
 number of electron     864.0000023 magnetization 
 augmentation part      122.8605123 magnetization 

 Broyden mixing:
  rms(total) = 0.43320E-03    rms(broyden)= 0.43256E-03
  rms(prec ) = 0.46316E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.3851
  2.4160  1.0918  1.0918  1.1630  1.1630

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      3158.96111844
  Ewald energy   TEWEN  =    -49540.82967991
  -Hartree energ DENC   =    -17290.91075750
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      3631.60153024
  PAW double counting   =    101765.25972738  -101761.51060794
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -8039.88193127
  atomic energy  EATOM  =     67142.68628395
  ---------------------------------------------------
  free energy    TOTEN  =      -934.62431662 eV

  energy without entropy =     -934.62431662  energy(sigma->0) =     -934.62431662


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




----------------------------------------- Iteration   48(   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    0.80: real time    0.81
    ORTHCH:  cpu time    0.12: real time    0.12
       DOS:  cpu time    0.00: real time    0.00
    --------------------------------------------
      LOOP:  cpu time    1.30: real time    1.31

 eigenvalue-minimisations  :  4080
 total energy-change (2. order) : 0.5605398E-07  (-0.6292322E-06)
 number of electron     864.0000023 magnetization 
 augmentation part      122.8605123 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      3158.96111844
  Ewald energy   TEWEN  =    -49540.82967991
  -Hartree energ DENC   =    -17290.91021598
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      3631.60151285
  PAW double counting   =    101765.27783640  -101761.52862463
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -8039.88254767
  atomic energy  EATOM  =     67142.68628395
  ---------------------------------------------------
  free energy    TOTEN  =      -934.62431656 eV

  energy without entropy =     -934.62431656  energy(sigma->0) =     -934.62431656


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




 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 -71.5117       2 -71.4706       3 -71.4810       4 -71.4811       5 -71.4706
       6 -71.5119       7 -71.5147       8 -71.4674       9 -71.4911      10 -71.4909
      11 -71.4676      12 -71.5147      13 -71.4942      14 -71.4474      15 -71.5019
      16 -71.5017      17 -71.4473      18 -71.4943      19 -71.4629      20 -71.4822
      21 -71.4956      22 -71.4955      23 -71.4822      24 -71.4629      25 -71.4931
      26 -71.4929      27 -71.5438      28 -71.5436      29 -71.4928      30 -71.4933
      31 -71.5103      32 -71.4848      33 -71.5113      34 -71.5110      35 -71.4850
      36 -71.5107      37 -71.7638      38 -71.7368      39 -71.6921      40 -71.6922
      41 -71.7373      42 -71.7644      43 -71.7355      44 -71.7234      45 -71.7026
      46 -71.7026      47 -71.7237      48 -71.7361      49 -71.7096      50 -71.7276
      51 -71.7023      52 -71.7023      53 -71.7281      54 -71.7100      55 -71.6989
      56 -71.6941      57 -71.6950      58 -71.6946      59 -71.6942      60 -71.6987
      61 -71.7635      62 -71.6967      63 -71.6939      64 -71.6938      65 -71.6969
      66 -71.7638      67 -71.7381      68 -71.6834      69 -71.6933      70 -71.6930
      71 -71.6833      72 -71.7385      73 -71.3221      74 -71.0872      75 -71.1486
      76 -71.1486      77 -71.0873      78 -71.3227      79 -44.6591      80 -44.5822
      81 -44.6188      82 -44.6189      83 -44.5823      84 -44.6596      85 -44.7188
      86 -44.5972      87 -44.6108      88 -44.6106      89 -44.5973      90 -44.7192
      91 -44.6094      92 -44.5893      93 -44.6281      94 -44.6280      95 -44.5894
      96 -44.6096      97 -44.7889      98 -44.9458      99 -44.8859     100 -44.9457
     101 -44.7893     102 -44.8861     103 -44.8424     104 -44.8617     105 -44.9029
     106 -44.9026     107 -44.8618     108 -44.8424     109 -86.5504     110 -86.5405
     111 -86.5311     112 -86.5311     113 -86.5407     114 -86.5504     115 -86.5941
     116 -86.5433     117 -86.5379     118 -86.5380     119 -86.5437     120 -86.5944
     121 -86.5653     122 -86.5335     123 -86.5444     124 -86.5442     125 -86.5336
     126 -86.5658     127 -35.7936     128 -35.7632     129 -36.2215     130 -36.2206
     131 -35.7632     132 -35.7935
 
 
 
 E-fermi :   2.0584     XC(G=0): -10.0061     alpha+bet :-11.5698


 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -36.0527      2.00000
      2     -36.0526      2.00000
      3     -36.0187      2.00000
      4     -36.0184      2.00000
      5     -36.0002      2.00000
      6     -36.0000      2.00000
      7     -35.9832      2.00000
      8     -35.9831      2.00000
      9     -35.9596      2.00000
     10     -35.9595      2.00000
     11     -35.9118      2.00000
     12     -35.9114      2.00000
     13     -35.8374      2.00000
     14     -35.8370      2.00000
     15     -35.7878      2.00000
     16     -35.7873      2.00000
     17     -35.7515      2.00000
     18     -35.7514      2.00000
     19     -35.7419      2.00000
     20     -35.7419      2.00000
     21     -35.7395      2.00000
     22     -35.7394      2.00000
     23     -35.7352      2.00000
     24     -35.7350      2.00000
     25     -35.7208      2.00000
     26     -35.7200      2.00000
     27     -35.7127      2.00000
     28     -35.7125      2.00000
     29     -35.7063      2.00000
     30     -35.7057      2.00000
     31     -18.3233      2.00000
     32     -18.3020      2.00000
     33     -18.2948      2.00000
     34     -18.2860      2.00000
     35     -18.2704      2.00000
     36     -18.2574      2.00000
     37     -18.2571      2.00000
     38     -18.2484      2.00000
     39     -18.2438      2.00000
     40     -18.2228      2.00000
     41     -18.2222      2.00000
     42     -18.1722      2.00000
     43     -18.1698      2.00000
     44     -18.1556      2.00000
     45     -18.1507      2.00000
     46     -18.1497      2.00000
     47     -18.0733      2.00000
     48     -18.0625      2.00000
     49     -17.5644      2.00000
     50     -17.4522      2.00000
     51     -17.4429      2.00000
     52     -17.3011      2.00000
     53     -17.2966      2.00000
     54     -17.2717      2.00000
     55     -17.2469      2.00000
     56     -17.2441      2.00000
     57     -17.2337      2.00000
     58     -17.2336      2.00000
     59     -17.2278      2.00000
     60     -17.2263      2.00000
     61     -17.2112      2.00000
     62     -17.1863      2.00000
     63     -17.1859      2.00000
     64     -17.1800      2.00000
     65     -17.1796      2.00000
     66     -17.1729      2.00000
     67     -17.1611      2.00000
     68     -17.1468      2.00000
     69     -17.1297      2.00000
     70     -17.1123      2.00000
     71     -17.1084      2.00000
     72     -17.1073      2.00000
     73     -17.0875      2.00000
     74     -17.0858      2.00000
     75     -17.0810      2.00000
     76     -17.0769      2.00000
     77     -17.0745      2.00000
     78     -17.0730      2.00000
     79     -17.0699      2.00000
     80     -17.0558      2.00000
     81     -17.0534      2.00000
     82     -17.0447      2.00000
     83     -17.0434      2.00000
     84     -17.0402      2.00000
     85     -17.0382      2.00000
     86     -17.0293      2.00000
     87     -17.0286      2.00000
     88     -17.0041      2.00000
     89     -16.9926      2.00000
     90     -16.9634      2.00000
     91     -16.9617      2.00000
     92     -16.9526      2.00000
     93     -16.9354      2.00000
     94     -16.9352      2.00000
     95     -16.9276      2.00000
     96     -16.9231      2.00000
     97     -16.9126      2.00000
     98     -16.8965      2.00000
     99     -16.8922      2.00000
    100     -16.8914      2.00000
    101     -16.8873      2.00000
    102     -16.8828      2.00000
    103     -16.8799      2.00000
    104     -16.8762      2.00000
    105     -16.8735      2.00000
    106     -16.8674      2.00000
    107     -16.8623      2.00000
    108     -16.8617      2.00000
    109     -16.8555      2.00000
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    328      -0.1990      2.00000
    329      -0.1953      2.00000
    330      -0.1557      2.00000
    331      -0.1037      2.00000
    332      -0.0930      2.00000
    333      -0.0472      2.00000
    334      -0.0470      2.00000
    335      -0.0422      2.00000
    336      -0.0299      2.00000
    337       0.0236      2.00000
    338       0.0462      2.00000
    339       0.0618      2.00000
    340       0.0919      2.00000
    341       0.1120      2.00000
    342       0.1173      2.00000
    343       0.1517      2.00000
    344       0.1535      2.00000
    345       0.1626      2.00000
    346       0.1677      2.00000
    347       0.1742      2.00000
    348       0.1899      2.00000
    349       0.2093      2.00000
    350       0.2230      2.00000
    351       0.2245      2.00000
    352       0.2294      2.00000
    353       0.2695      2.00000
    354       0.3068      2.00000
    355       0.3112      2.00000
    356       0.3378      2.00000
    357       0.3400      2.00000
    358       0.4158      2.00000
    359       0.4350      2.00000
    360       0.4548      2.00000
    361       0.4750      2.00000
    362       0.4993      2.00000
    363       0.5063      2.00000
    364       0.5099      2.00000
    365       0.5190      2.00000
    366       0.5621      2.00000
    367       0.8297      2.00000
    368       0.8707      2.00000
    369       0.9199      2.00000
    370       0.9284      2.00000
    371       0.9405      2.00000
    372       0.9601      2.00000
    373       0.9902      2.00000
    374       1.0314      2.00000
    375       1.0671      2.00000
    376       1.0704      2.00000
    377       1.0943      2.00000
    378       1.1016      2.00000
    379       1.1405      2.00000
    380       1.1455      2.00000
    381       1.1506      2.00000
    382       1.1628      2.00000
    383       1.1767      2.00000
    384       1.1832      2.00000
    385       1.1927      2.00000
    386       1.2162      2.00000
    387       1.2264      2.00000
    388       1.2288      2.00000
    389       1.2378      2.00000
    390       1.2437      2.00000
    391       1.2581      2.00000
    392       1.2630      2.00000
    393       1.2935      2.00000
    394       1.2954      2.00000
    395       1.3095      2.00000
    396       1.3159      2.00000
    397       1.3300      2.00000
    398       1.3443      2.00000
    399       1.3468      2.00000
    400       1.3658      2.00000
    401       1.3715      2.00000
    402       1.3906      2.00000
    403       1.4038      2.00000
    404       1.4171      2.00000
    405       1.4360      2.00000
    406       1.4448      2.00000
    407       1.4730      2.00000
    408       1.4742      2.00000
    409       1.4831      2.00000
    410       1.4839      2.00000
    411       1.5069      2.00000
    412       1.5215      2.00000
    413       1.5492      2.00000
    414       1.5504      2.00000
    415       1.5520      2.00000
    416       1.5682      2.00000
    417       1.5708      2.00000
    418       1.5833      2.00000
    419       1.5996      2.00000
    420       1.6023      2.00000
    421       1.6120      2.00000
    422       1.6355      2.00000
    423       1.6391      2.00000
    424       1.6573      2.00000
    425       1.6643      2.00000
    426       1.7400      2.00000
    427       1.7704      2.00000
    428       1.7830      2.00000
    429       1.7991      2.00000
    430       1.7998      2.00000
    431       1.8052      2.00000
    432       1.8206      2.00000
    433       7.6342      0.00000
    434       8.1098      0.00000
    435       8.1436      0.00000
    436       8.1762      0.00000
    437       8.1919      0.00000
    438       8.4160      0.00000
    439       8.4401      0.00000
    440       8.4511      0.00000
    441       8.4679      0.00000
    442       8.4809      0.00000
    443       8.5232      0.00000
    444       8.5501      0.00000
    445       8.5559      0.00000
    446       8.6023      0.00000
    447       8.6324      0.00000
    448       8.6506      0.00000
    449       8.6677      0.00000
    450       8.7605      0.00000
    451       8.7728      0.00000
    452       8.7934      0.00000
    453       8.8288      0.00000
    454       8.8481      0.00000
    455       8.8730      0.00000
    456       8.8755      0.00000
    457       8.8962      0.00000
    458       8.9045      0.00000
    459       8.9211      0.00000
    460       8.9235      0.00000
    461       8.9383      0.00000
    462       8.9736      0.00000
    463       8.9773      0.00000
    464       8.9881      0.00000
    465       9.0249      0.00000
    466       9.0781      0.00000
    467       9.0810      0.00000
    468       9.0941      0.00000
    469       9.1255      0.00000
    470       9.1450      0.00000
    471       9.1454      0.00000
    472       9.1613      0.00000
    473       9.1641      0.00000
    474       9.1777      0.00000
    475       9.2141      0.00000
    476       9.2311      0.00000
    477       9.2346      0.00000
    478       9.2456      0.00000
    479       9.2571      0.00000
    480       9.2750      0.00000
    481       9.2993      0.00000
    482       9.3219      0.00000
    483       9.3248      0.00000
    484       9.3489      0.00000
    485       9.3573      0.00000
    486       9.3583      0.00000
    487       9.3682      0.00000
    488       9.3845      0.00000
    489       9.3908      0.00000
    490       9.4024      0.00000
    491       9.4039      0.00000
    492       9.4096      0.00000
    493       9.4292      0.00000
    494       9.4418      0.00000
    495       9.4420      0.00000
    496       9.4461      0.00000
    497       9.4628      0.00000
    498       9.4733      0.00000
    499       9.4820      0.00000
    500       9.4858      0.00000
    501       9.4923      0.00000
    502       9.4989      0.00000
    503       9.5142      0.00000
    504       9.5495      0.00000
    505       9.5590      0.00000
    506       9.5767      0.00000
    507       9.5857      0.00000
    508       9.6140      0.00000
    509       9.6399      0.00000
    510       9.6519      0.00000
    511       9.6737      0.00000
    512       9.6900      0.00000
    513       9.7043      0.00000
    514       9.7074      0.00000
    515       9.7425      0.00000
    516       9.7498      0.00000
    517       9.7573      0.00000
    518       9.7891      0.00000
    519       9.8132      0.00000
    520       9.8396      0.00000
    521       9.8409      0.00000
    522       9.8726      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
 12.377 -15.075   0.025  -0.065  -0.043  -0.031   0.082   0.054
-15.075  18.382  -0.031   0.083   0.055   0.039  -0.104  -0.069
  0.025  -0.031  -8.569   0.027   0.020  10.311  -0.036  -0.027
 -0.065   0.083   0.027  -8.644  -0.054  -0.036  10.411   0.072
 -0.043   0.055   0.020  -0.054  -8.600  -0.027   0.072  10.352
 -0.031   0.039  10.311  -0.036  -0.027 -12.258   0.048   0.037
  0.082  -0.104  -0.036  10.411   0.072   0.048 -12.392  -0.096
  0.054  -0.069  -0.027   0.072  10.352   0.037  -0.096 -12.314
 total augmentation occupancy for first ion, spin component:           1
  2.916   0.520  -0.091   0.247   0.167  -0.039   0.109   0.073
  0.520   0.138  -0.086   0.231   0.154  -0.021   0.060   0.040
 -0.091  -0.086   2.210  -0.039  -0.044   0.263  -0.037  -0.031
  0.247   0.231  -0.039   2.373   0.111  -0.037   0.375   0.080
  0.167   0.154  -0.044   0.111   2.261  -0.031   0.080   0.306
 -0.039  -0.021   0.263  -0.037  -0.031   0.036  -0.011  -0.009
  0.109   0.060  -0.037   0.375   0.080  -0.011   0.069   0.024
  0.073   0.040  -0.031   0.080   0.306  -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    0.44: real time    0.45
    STRESS:  cpu time    1.34: real time    1.34
    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  3158.96112  3158.96112  3158.96112
  Ewald  -16832.25138-16855.80558-15853.24156    16.06312    16.78120   -60.92638
  Hartree  5623.43481  5607.89357  6059.58158     7.57627     8.28776   -13.69768
  E(xc)   -4053.16794 -4053.28176 -4048.55322     0.05678    -0.00284    -0.26614
  Local   -2053.18461 -2019.09699 -3388.18515   -22.52372   -25.91477    57.77387
  n-local -2180.23914 -2180.97972 -2195.63287    -0.13734     0.46144     0.20397
  augment  1163.95707  1164.38517  1164.10306    -0.02247     0.02309     1.03852
  Kinetic 15125.68255 15134.26649 15057.16135    -0.43633     0.16173    16.51673
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total     -46.80751   -43.65770   -45.80569     0.57632    -0.20240     0.64288
  in kB     -45.77181   -42.69169   -44.79215     0.56357    -0.19792     0.62865
  external pressure =      -44.42 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
 -----------------------------------------------------------------------------------------------
   0.866E+02 0.620E-01 0.101E+03   -.104E+03 0.996E+01 -.128E+03   0.176E+02 -.100E+02 0.265E+02   -.470E-03 -.102E-02 0.712E-03
   0.837E+02 -.238E+01 0.920E+02   -.990E+02 0.137E+02 -.120E+03   0.153E+02 -.113E+02 0.276E+02   -.138E-03 -.476E-03 -.382E-03
   0.933E+02 0.617E+01 0.112E+03   -.111E+03 0.302E+01 -.139E+03   0.177E+02 -.919E+01 0.270E+02   -.142E-02 -.714E-03 0.994E-03
   -.933E+02 -.616E+01 -.112E+03   0.111E+03 -.303E+01 0.139E+03   -.177E+02 0.919E+01 -.270E+02   0.152E-02 0.753E-03 -.843E-03
   -.837E+02 0.239E+01 -.920E+02   0.990E+02 -.137E+02 0.120E+03   -.153E+02 0.113E+02 -.276E+02   0.240E-03 0.513E-03 0.527E-03
   -.866E+02 -.458E-01 -.101E+03   0.104E+03 -.998E+01 0.128E+03   -.176E+02 0.100E+02 -.265E+02   0.561E-03 0.111E-02 -.626E-03
   -.448E+02 0.745E+02 0.999E+02   0.446E+02 -.940E+02 -.127E+03   0.165E+00 0.195E+02 0.275E+02   -.104E-02 0.794E-03 -.802E-03
   -.402E+02 0.750E+02 0.927E+02   0.386E+02 -.942E+02 -.120E+03   0.166E+01 0.192E+02 0.276E+02   -.786E-04 0.485E-03 -.165E-03
   -.510E+02 0.783E+02 0.110E+03   0.522E+02 -.983E+02 -.137E+03   -.113E+01 0.200E+02 0.268E+02   -.105E-02 0.684E-03 0.362E-03
   0.510E+02 -.783E+02 -.110E+03   -.522E+02 0.982E+02 0.137E+03   0.113E+01 -.200E+02 -.268E+02   0.943E-03 -.609E-03 -.205E-03
   0.402E+02 -.750E+02 -.927E+02   -.386E+02 0.942E+02 0.120E+03   -.165E+01 -.192E+02 -.276E+02   -.259E-04 -.392E-03 0.331E-03
   0.447E+02 -.745E+02 -.999E+02   -.446E+02 0.940E+02 0.127E+03   -.167E+00 -.195E+02 -.275E+02   0.952E-03 -.761E-03 0.905E-03
   -.430E+02 -.770E+02 0.991E+02   0.601E+02 0.863E+02 -.127E+03   -.172E+02 -.933E+01 0.275E+02   0.586E-03 -.888E-04 0.206E-03
   -.429E+02 -.720E+02 0.931E+02   0.600E+02 0.797E+02 -.121E+03   -.172E+02 -.777E+01 0.278E+02   0.474E-03 -.980E-04 -.262E-03
   -.416E+02 -.846E+02 0.111E+03   0.585E+02 0.950E+02 -.138E+03   -.169E+02 -.104E+02 0.270E+02   0.259E-03 -.593E-03 0.418E-03
   0.416E+02 0.846E+02 -.111E+03   -.585E+02 -.950E+02 0.138E+03   0.169E+02 0.104E+02 -.270E+02   -.261E-03 0.495E-03 -.256E-03
   0.429E+02 0.720E+02 -.931E+02   -.600E+02 -.797E+02 0.121E+03   0.172E+02 0.777E+01 -.278E+02   -.462E-03 -.130E-04 0.375E-03
   0.430E+02 0.770E+02 -.991E+02   -.601E+02 -.863E+02 0.127E+03   0.172E+02 0.933E+01 -.275E+02   -.583E-03 -.334E-04 -.997E-04
   -.862E+02 -.211E+01 0.981E+02   0.102E+03 -.832E+01 -.126E+03   -.163E+02 0.104E+02 0.274E+02   -.842E-03 -.648E-04 -.849E-05
   -.104E+03 -.741E+01 0.106E+03   0.123E+03 -.115E+01 -.132E+03   -.186E+02 0.855E+01 0.265E+02   -.147E-03 -.671E-03 -.123E-03
   -.889E+02 -.471E+01 0.107E+03   0.105E+03 -.572E+01 -.134E+03   -.159E+02 0.104E+02 0.274E+02   -.144E-02 -.793E-03 -.316E-03
   0.889E+02 0.472E+01 -.107E+03   -.105E+03 0.570E+01 0.134E+03   0.159E+02 -.104E+02 -.274E+02   0.157E-02 0.838E-03 0.283E-03
   0.104E+03 0.743E+01 -.106E+03   -.123E+03 0.112E+01 0.132E+03   0.186E+02 -.855E+01 -.265E+02   0.225E-03 0.805E-03 -.190E-03
   0.862E+02 0.212E+01 -.981E+02   -.102E+03 0.831E+01 0.126E+03   0.163E+02 -.104E+02 -.274E+02   0.921E-03 0.650E-04 -.169E-04
   0.442E+02 -.766E+02 0.916E+02   -.428E+02 0.960E+02 -.119E+03   -.139E+01 -.194E+02 0.270E+02   -.399E-03 0.618E-03 0.433E-03
   0.590E+02 -.857E+02 0.106E+03   -.601E+02 0.106E+03 -.132E+03   0.103E+01 -.200E+02 0.268E+02   -.623E-03 0.332E-05 -.133E-03
   0.467E+02 -.786E+02 0.108E+03   -.474E+02 0.986E+02 -.135E+03   0.666E+00 -.199E+02 0.270E+02   -.235E-03 0.463E-03 -.754E-03
   -.467E+02 0.786E+02 -.108E+03   0.474E+02 -.985E+02 0.135E+03   -.665E+00 0.199E+02 -.270E+02   0.144E-03 -.402E-03 0.711E-03
   -.590E+02 0.857E+02 -.106E+03   0.601E+02 -.106E+03 0.132E+03   -.103E+01 0.200E+02 -.268E+02   0.478E-03 0.139E-04 -.189E-03
   -.442E+02 0.766E+02 -.916E+02   0.428E+02 -.960E+02 0.119E+03   0.139E+01 0.194E+02 -.270E+02   0.357E-03 -.517E-03 -.487E-03
   0.440E+02 0.764E+02 0.899E+02   -.616E+02 -.854E+02 -.117E+03   0.176E+02 0.891E+01 0.267E+02   -.111E-03 0.255E-03 0.880E-03
   0.457E+02 0.953E+02 0.105E+03   -.627E+02 -.107E+03 -.131E+03   0.169E+02 0.114E+02 0.264E+02   -.461E-04 -.339E-03 0.167E-03
   0.413E+02 0.808E+02 0.108E+03   -.579E+02 -.916E+02 -.135E+03   0.166E+02 0.108E+02 0.270E+02   0.968E-04 -.426E-03 -.646E-04
   -.413E+02 -.808E+02 -.108E+03   0.579E+02 0.916E+02 0.135E+03   -.166E+02 -.108E+02 -.270E+02   -.965E-04 0.301E-03 0.379E-04
   -.457E+02 -.954E+02 -.105E+03   0.627E+02 0.107E+03 0.131E+03   -.169E+02 -.114E+02 -.264E+02   0.952E-04 0.204E-03 -.484E-03
   -.440E+02 -.764E+02 -.898E+02   0.616E+02 0.854E+02 0.117E+03   -.176E+02 -.891E+01 -.267E+02   0.581E-04 -.358E-03 -.953E-03
   -.600E+02 -.285E+02 -.348E+01   0.852E+02 0.485E+02 0.371E+01   -.252E+02 -.200E+02 -.231E+00   0.411E-03 -.352E-03 0.773E-03
   -.645E+02 -.211E+02 -.652E+01   0.903E+02 0.399E+02 0.609E+01   -.258E+02 -.188E+02 0.441E+00   0.328E-03 0.229E-03 -.296E-03
   -.644E+02 -.280E+02 0.432E+01   0.903E+02 0.477E+02 -.376E+01   -.259E+02 -.197E+02 -.566E+00   0.666E-03 -.444E-03 0.693E-03
   0.644E+02 0.280E+02 -.432E+01   -.903E+02 -.477E+02 0.376E+01   0.259E+02 0.197E+02 0.564E+00   -.341E-03 0.665E-03 -.576E-03
   0.645E+02 0.211E+02 0.653E+01   -.903E+02 -.399E+02 -.610E+01   0.258E+02 0.188E+02 -.439E+00   -.579E-04 -.274E-04 0.130E-03
   0.600E+02 0.286E+02 0.346E+01   -.852E+02 -.485E+02 -.369E+01   0.252E+02 0.200E+02 0.229E+00   -.989E-04 0.596E-03 -.718E-03
   0.562E+02 -.449E+02 -.330E+01   -.860E+02 0.571E+02 0.337E+01   0.298E+02 -.122E+02 -.806E-01   -.578E-03 -.874E-04 -.506E-03
   0.511E+02 -.467E+02 -.838E+01   -.803E+02 0.596E+02 0.818E+01   0.292E+02 -.129E+02 0.189E+00   -.702E-04 -.968E-04 -.666E-03
   0.547E+02 -.401E+02 0.817E+01   -.846E+02 0.527E+02 -.796E+01   0.299E+02 -.126E+02 -.205E+00   -.714E-03 -.472E-03 -.235E-03
   -.547E+02 0.401E+02 -.817E+01   0.846E+02 -.527E+02 0.796E+01   -.299E+02 0.126E+02 0.204E+00   0.281E-03 0.652E-03 0.358E-03
   -.511E+02 0.467E+02 0.836E+01   0.803E+02 -.596E+02 -.817E+01   -.292E+02 0.129E+02 -.189E+00   -.210E-03 0.233E-03 0.488E-03
   -.562E+02 0.449E+02 0.332E+01   0.860E+02 -.570E+02 -.339E+01   -.298E+02 0.122E+02 0.807E-01   0.238E-03 0.220E-03 0.555E-03
   0.602E+01 0.665E+02 -.175E+01   -.249E+01 -.987E+02 0.188E+01   -.352E+01 0.321E+02 -.130E+00   -.269E-04 0.149E-03 0.637E-03
   0.118E+02 0.659E+02 -.516E+01   -.825E+01 -.977E+02 0.455E+01   -.359E+01 0.317E+02 0.613E+00   -.435E-04 -.558E-03 -.599E-03
   0.112E+02 0.688E+02 0.990E+01   -.717E+01 -.101E+03 -.101E+02   -.406E+01 0.320E+02 0.241E+00   0.255E-03 -.469E-03 0.151E-03
   -.112E+02 -.688E+02 -.989E+01   0.717E+01 0.101E+03 0.101E+02   0.406E+01 -.320E+02 -.242E+00   -.208E-03 0.109E-03 -.379E-04
   -.118E+02 -.659E+02 0.515E+01   0.824E+01 0.977E+02 -.454E+01   0.359E+01 -.317E+02 -.612E+00   0.754E-04 0.237E-03 0.428E-03
   -.601E+01 -.665E+02 0.175E+01   0.249E+01 0.987E+02 -.188E+01   0.352E+01 -.321E+02 0.131E+00   0.575E-04 -.573E-03 -.580E-03
   -.897E+02 0.153E+02 0.412E+01   0.118E+03 -.905E+00 -.526E+01   -.287E+02 -.143E+02 0.113E+01   -.248E-03 0.308E-03 -.575E-03
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 -----------------------------------------------------------------------------------------------
   0.341E-01 -.286E-02 0.119E-01   -.156E-12 -.329E-12 -.171E-12   -.345E-01 0.281E-02 -.118E-01   -.261E-04 0.104E-03 0.759E-04
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      2.82307      0.70073      0.49989        -0.013521      0.002189     -0.031228
      2.95483      0.74836      7.35419         0.003158     -0.004950      0.002552
      2.82614      0.67759     14.31355        -0.012021     -0.001895     -0.003314
      1.95128      7.59468      6.42110         0.011922      0.001766      0.002635
      1.82295      7.52420     13.38032        -0.003928      0.005306     -0.003099
      1.95464      7.57184     20.23453         0.013886     -0.002093      0.031824
      7.51540      2.14081      0.46315        -0.001833      0.019204      0.000277
      7.44248      2.16973      7.36711         0.000935      0.001203      0.003915
      7.56552      2.12124     14.31788        -0.006026      0.008581      0.001197
     -2.78803      6.15125      6.41674         0.006192     -0.009485     -0.003174
     -2.66492      6.10270     13.36748        -0.000595     -0.001699     -0.004844
     -2.73796      6.13165     20.27144         0.001921     -0.019887     -0.000941
      3.94379      5.40877      0.45035         0.014983     -0.005107      0.001560
      3.94100      5.34369      7.36099         0.004577      0.003505      0.000444
      3.94060      5.45142     14.29570         0.002967      0.000049      0.005103
      0.83700      2.82098      6.43881        -0.002828     -0.000099     -0.005350
      0.83657      2.92864     13.37356        -0.003922     -0.003100     -0.001175
      0.83360      2.86359     20.28424        -0.014410      0.005514     -0.003153
      1.87583      7.55078      3.91610        -0.010641      0.012066     -0.016532
      1.99142      7.62820     10.88769        -0.006016     -0.009041     -0.006491
      1.85343      7.53918     17.73180         0.023556     -0.006029     -0.032252
      2.92379      0.73309      3.00268        -0.022818      0.006028      0.031605
      2.78625      0.64426      9.84682         0.005227      0.009151      0.006914
      2.90172      0.72170     16.81848         0.010691     -0.012319      0.017416
     -2.68072      6.10721      3.91931         0.004724      0.010507      0.010244
     -2.77755      6.16297     10.86777        -0.003734      0.002000      0.006655
     -2.77279      6.17118     17.76779         0.005618     -0.011644      0.014374
      7.55010      2.10140      2.96683        -0.005419      0.011344     -0.014333
      7.55536      2.10944      9.86677         0.003621     -0.002804     -0.005553
      7.45818      2.16524     16.81522        -0.004511     -0.011625     -0.008393
      0.82383      2.88901      3.93851        -0.002952     -0.003091      0.003708
      0.82099      2.75229     10.87738         0.003070     -0.003410      0.003289
      0.83414      2.77769     17.78104        -0.008553      0.000689      0.004278
      3.94327      5.49459      2.95352         0.009404     -0.000458     -0.003561
      3.95665      5.52018      9.85713        -0.002799      0.003595     -0.002675
      3.95371      5.38336     16.79598         0.002819      0.003057     -0.003427
     -0.85658      4.03666      1.73515        -0.018436     -0.023086     -0.002977
     -0.83976      4.02077      8.62483         0.001501     -0.000620      0.008302
     -0.84789      4.04284     15.57578        -0.001600     -0.003157     -0.003053
      5.62544      4.22958      5.15884         0.001729      0.003322      0.002906
      5.61742      4.25166     12.10966        -0.001485      0.000679     -0.008215
      5.63389      4.23590     18.99941         0.017835      0.022081      0.002986
      1.70379      5.51081      1.71338        -0.005890     -0.009533     -0.008393
      1.71262      5.53748      8.63522        -0.001270     -0.000879     -0.007347
      1.70768      5.50490     15.55195        -0.004371      0.002198      0.004030
      3.06989      2.76757      5.18253         0.005139     -0.002706     -0.003836
      3.06497      2.73481     12.09936         0.001628      0.001019      0.007342
      3.07363      2.76168     19.02119         0.006030      0.009636      0.008202
     -0.88581      6.99116      1.73178         0.010501     -0.037899      0.002083
     -0.87057      6.98384      8.61108        -0.000803     -0.006794     -0.002863
     -0.85769      6.99847     15.55681         0.004497     -0.012340      0.007341
      5.63530      1.27396      5.17785        -0.004238      0.013105     -0.007463
      5.64824      1.28864     12.12339         0.000767      0.006820      0.003309
      5.66333      1.28127     19.00269        -0.010869      0.039521     -0.002141
      5.03221      1.01187      1.67663         0.031804      0.011221     -0.013241
      5.02739      1.01702      8.73034         0.000766     -0.003042     -0.010252
      5.01606      1.04230     15.51219         0.009039      0.001578     -0.006813
     -0.23860      7.23024      5.22231        -0.007827     -0.001622      0.006586
     -0.24970      7.25538     12.00424         0.000073      0.003996      0.010564
     -0.25474      7.26063     19.05813        -0.032330     -0.011379      0.013468
      6.14350      3.80329      1.75177         0.023534     -0.018300      0.009636
      6.15198      3.85235      8.69711        -0.005159     -0.004580      0.016632
      6.14738      3.84263     15.50328         0.001512     -0.013325      0.002698
     -1.36981      4.42982      5.23133        -0.002817      0.014670     -0.003116
     -1.37424      4.42004     12.03758         0.003619      0.005665     -0.016548
     -1.36616      4.46917     18.98268        -0.023954      0.018522     -0.009621
      3.17637      3.41245      1.75725        -0.000414      0.004404      0.000441
      3.14455      3.40693      8.73210        -0.000626     -0.001334     -0.004786
      3.15499      3.38949     15.51687        -0.001108      0.002371      0.005413
      1.62251      4.88292      5.21761         0.001221     -0.002669     -0.005493
      1.63310      4.86548     12.00255         0.000714      0.000194      0.004725
      1.60091      4.85994     18.97730         0.000713     -0.005162     -0.000592
      0.06002      0.00106      1.61980        -0.014159      0.013415     -0.009878
      9.54998      0.00280      8.26629         0.006522     -0.001597     -0.004358
     -4.78995      8.26735     15.79360         0.004886      0.002140      0.007830
      0.01528      0.00510      4.94107        -0.004976     -0.002304     -0.008377
     -4.77232      8.26960     12.46817        -0.006424      0.001714      0.004828
     -0.05889     -0.00107     19.11479         0.013853     -0.013395      0.010108
      1.20724      2.14178      1.77818         0.006137     -0.018353      0.003714
      1.18609      2.04293      8.64902         0.000786     -0.000120      0.002856
      1.18519      2.07371     15.54569         0.003147     -0.003515     -0.005228
      3.59232      6.19868      5.18888        -0.003443      0.003574      0.005066
      3.59157      6.22951     12.08550        -0.001070      0.000247     -0.002833
      3.57018      6.13037     18.95628        -0.006289      0.018569     -0.003524
      7.19244     -0.00956      1.72791        -0.013155     -0.007297     -0.001966
      7.19083      0.00480      8.65143        -0.002649     -0.002420     -0.009525
      7.14596      0.00504     15.54073        -0.004990     -0.006515      0.005517
      2.40757     -0.00500      5.19385         0.005104      0.006379     -0.005492
     -2.41316      8.26763     12.08311         0.002590      0.002308      0.009601
      2.36089      0.00960     19.00679         0.013349      0.006998      0.001918
     -3.56197      6.14799      1.76075         0.004007      0.012447     -0.000903
      5.95433      6.22960      8.64195        -0.002291      0.001894      0.009977
     -3.58031      6.20211     15.53578        -0.001031      0.005245     -0.003777
     -1.19436      2.07041      5.19876         0.001237     -0.005160      0.003869
     -1.17670      2.04280     12.09264         0.002513     -0.001797     -0.010163
     -1.21284      2.12456     18.97377        -0.003906     -0.012347      0.000969
      0.01174      5.50653      6.92839        -0.000647     -0.002096      0.001225
      0.00769      5.51457     13.81206         0.000075     -0.004262      0.000309
     -0.01153      5.51010      0.01255         0.008823      0.003002      0.002793
      4.76990      2.75783      6.92254         0.000026      0.004279     -0.000311
      4.76597      2.76593     13.80615         0.000475      0.002226     -0.001186
      4.78882      2.76225     20.72199        -0.008638     -0.003033     -0.002189
      4.76779      2.71009      3.46997        -0.014726     -0.005285      0.013107
      4.79371      2.76298     10.40357        -0.005606     -0.007126      0.001473
      4.78627      2.74755     17.27260        -0.018751     -0.005353     -0.000474
     -0.00884      5.52491      3.46193         0.018779      0.005250      0.000316
     -0.01609      5.50941     10.33100         0.005596      0.007157     -0.001747
      0.00973      5.56245     17.26464         0.014801      0.005380     -0.013414
      3.66754      0.25165      1.72517         0.000295     -0.014504      0.012817
      3.67281      0.24453      8.63632        -0.000619      0.003031     -0.000166
      3.66604      0.25492     15.54978        -0.002167     -0.002495      0.004211
      1.11150      8.01751      5.18482         0.000815      0.001449     -0.004198
      1.10487      8.02796     12.09819         0.000604     -0.005142      0.000108
      1.10993      8.02082     19.00937        -0.000515      0.012849     -0.012758
      7.50805      3.03961      1.72892         0.002817     -0.000322     -0.000560
      7.49628      3.05891      8.63832         0.001084      0.001199     -0.002003
      7.50243      3.06589     15.54939        -0.002532     -0.002442      0.005296
     -2.72491      5.20656      5.18520         0.003570      0.003438     -0.004877
     -2.71860      5.21349     12.09626         0.000108     -0.000538      0.001654
     -2.73071      5.23287     19.00563        -0.001466      0.002003      0.000904
      3.15888      4.97530      1.71775        -0.003156      0.003580      0.004982
      3.15542      4.96701      8.64609        -0.000208     -0.000862     -0.003999
      3.15279      4.95111     15.53736        -0.000030      0.004026      0.000540
      1.62478      3.32129      5.19711        -0.001519     -0.003122     -0.000517
      1.62222      3.30536     12.08848        -0.001255      0.001338      0.004483
      1.61852      3.29706     19.01681         0.001640     -0.003023     -0.004160
      0.03456      0.01223      3.96108         0.006897     -0.002639      0.005998
     -4.76956      8.26891     13.44638         0.001640     -0.001570     -0.003828
      9.11300     -0.04029     20.01488        -0.003295      0.002205      0.003461
      0.43877      0.04022      0.71908         0.003426     -0.002328     -0.003681
      9.54710      0.00357      7.28810        -0.001441      0.001409      0.003352
     -4.80940      8.26021     16.77357        -0.006822      0.002623     -0.005599
 -----------------------------------------------------------------------------------
    total drift:                               -0.000436      0.000058      0.000232


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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -934.62431656 eV

  energy  without entropy=     -934.62431656  energy(sigma->0) =     -934.62431656
 
 d Force = 0.9655519E-03[ 0.553E-03, 0.138E-02]  d Energy = 0.9813894E-03-0.158E-04
 d Force =-0.3719959E+00[-0.374E+00,-0.370E+00]  d Ewald  =-0.3719976E+00 0.169E-05


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


    POTLOK:  cpu time    0.05: real time    0.05


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


 stress matrix after NEB project (eV)
    -46.80751      0.57632      0.64288
      0.57632    -43.65770     -0.20240
      0.64288     -0.20240    -45.80569
  FORCES: max atom, RMS     0.041044    0.015175
  FORCE total and by dimension    0.174347    0.039521
  Stress total and by dimension   78.718942   46.807514
 Conjugate gradient step on ions:
 trial-energy change:   -0.000981  1 .order   -0.000966   -0.001378   -0.000553
  (g-gl).g = 0.156E-02      g.g   = 0.136E-02  gl.gl    = 0.135E-02
 g(Force)  = 0.136E-02   g(Stress)= 0.000E+00 ortho     = 0.459E-04
 gamma     =   1.15510
 trial     =   0.97248
 opt step  =   1.52395  (harmonic =   1.62340) maximal distance =0.00350667
 next E    =  -934.624476   (d E  =  -0.00114)


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


    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   :      61312.83 KBytes
  max/ min on nodes  :       5745.87       4783.55

    ORTHCH:  cpu time    0.24: real time    0.25
     LOOP+:  cpu time   12.65: real time   12.79


----------------------------------------- Iteration   49(   1)  ---------------------------------------


    POTLOK:  cpu time    0.03: real time    0.03
    SETDIJ:  cpu time    0.01: real time    0.01
     EDDAV:  cpu time    1.74: real time    1.75
       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    1.83: real time    1.83

 eigenvalue-minimisations  :  4176
 total energy-change (2. order) : 0.3458665E-03  (-0.2479508E-01)
 number of electron     864.0000025 magnetization 
 augmentation part      122.8607692 magnetization 

 Broyden mixing:
  rms(total) = 0.11645E-01    rms(broyden)= 0.11598E-01
  rms(prec ) = 0.11861E-01
  weight for this iteration     100.00

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      3158.96111844
  Ewald energy   TEWEN  =    -49540.61703559
  -Hartree energ DENC   =    -17291.08140361
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      3631.60211190
  PAW double counting   =    101765.31141796  -101761.56198481
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -8039.92447899
  atomic energy  EATOM  =     67142.68628395
  ---------------------------------------------------
  free energy    TOTEN  =      -934.62397075 eV

  energy without entropy =     -934.62397075  energy(sigma->0) =     -934.62397075


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




----------------------------------------- Iteration   49(   2)  ---------------------------------------


    POTLOK:  cpu time    0.03: real time    0.03
    SETDIJ:  cpu time    0.01: real time    0.01
    EDDIAG:  cpu time    0.34: real time    0.34
  RMM-DIIS:  cpu time    0.72: real time    0.73
    ORTHCH:  cpu time    0.12: real time    0.12
       DOS:  cpu time    0.00: real time    0.00
    CHARGE:  cpu time    0.04: real time    0.04
    MIXING:  cpu time    0.00: real time    0.00
    --------------------------------------------
      LOOP:  cpu time    1.27: real time    1.28

 eigenvalue-minimisations  :  4176
 total energy-change (2. order) :-0.6057353E-03  (-0.7025571E-03)
 number of electron     864.0000025 magnetization 
 augmentation part      122.8606984 magnetization 

 Broyden mixing:
  rms(total) = 0.45652E-02    rms(broyden)= 0.45489E-02
  rms(prec ) = 0.47939E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.9911
  0.9911

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      3158.96111844
  Ewald energy   TEWEN  =    -49540.61703559
  -Hartree energ DENC   =    -17291.11234974
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      3631.60389249
  PAW double counting   =    101766.49069853  -101762.74168399
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -8039.89550058
  atomic energy  EATOM  =     67142.68628395
  ---------------------------------------------------
  free energy    TOTEN  =      -934.62457649 eV

  energy without entropy =     -934.62457649  energy(sigma->0) =     -934.62457649


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




----------------------------------------- Iteration   49(   3)  ---------------------------------------


    POTLOK:  cpu time    0.03: real time    0.03
    SETDIJ:  cpu time    0.01: real time    0.01
    EDDIAG:  cpu time    0.34: real time    0.34
  RMM-DIIS:  cpu time    0.92: real time    0.93
    ORTHCH:  cpu time    0.12: real time    0.12
       DOS:  cpu time    0.00: real time    0.00
    CHARGE:  cpu time    0.04: real time    0.04
    MIXING:  cpu time    0.00: real time    0.00
    --------------------------------------------
      LOOP:  cpu time    1.47: real time    1.48

 eigenvalue-minimisations  :  5242
 total energy-change (2. order) : 0.5477805E-04  (-0.2327467E-04)
 number of electron     864.0000025 magnetization 
 augmentation part      122.8607043 magnetization 

 Broyden mixing:
  rms(total) = 0.28175E-02    rms(broyden)= 0.28152E-02
  rms(prec ) = 0.29733E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.6477
  1.0481  2.2474

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      3158.96111844
  Ewald energy   TEWEN  =    -49540.61703559
  -Hartree energ DENC   =    -17291.11507575
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      3631.60392619
  PAW double counting   =    101766.68531800  -101762.93676042
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -8039.89229652
  atomic energy  EATOM  =     67142.68628395
  ---------------------------------------------------
  free energy    TOTEN  =      -934.62452171 eV

  energy without entropy =     -934.62452171  energy(sigma->0) =     -934.62452171


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




----------------------------------------- Iteration   49(   4)  ---------------------------------------


    POTLOK:  cpu time    0.03: real time    0.03
    SETDIJ:  cpu time    0.01: real time    0.01
    EDDIAG:  cpu time    0.34: real time    0.34
  RMM-DIIS:  cpu time    0.79: real time    0.79
    ORTHCH:  cpu time    0.12: real time    0.12
       DOS:  cpu time    0.00: real time    0.00
    CHARGE:  cpu time    0.04: real time    0.04
    MIXING:  cpu time    0.00: real time    0.00
    --------------------------------------------
      LOOP:  cpu time    1.32: real time    1.34

 eigenvalue-minimisations  :  4498
 total energy-change (2. order) : 0.1156851E-04  (-0.1342537E-04)
 number of electron     864.0000025 magnetization 
 augmentation part      122.8607375 magnetization 

 Broyden mixing:
  rms(total) = 0.95462E-03    rms(broyden)= 0.95343E-03
  rms(prec ) = 0.10126E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.3235
  2.2084  0.9212  0.8410

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      3158.96111844
  Ewald energy   TEWEN  =    -49540.61703559
  -Hartree energ DENC   =    -17291.11892647
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      3631.60406950
  PAW double counting   =    101766.94937197  -101763.20141637
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -8039.88797558
  atomic energy  EATOM  =     67142.68628395
  ---------------------------------------------------
  free energy    TOTEN  =      -934.62451014 eV

  energy without entropy =     -934.62451014  energy(sigma->0) =     -934.62451014


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




----------------------------------------- Iteration   49(   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    0.97: 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    1.52

 eigenvalue-minimisations  :  5267
 total energy-change (2. order) : 0.2664427E-05  (-0.1086222E-05)
 number of electron     864.0000025 magnetization 
 augmentation part      122.8607294 magnetization 

 Broyden mixing:
  rms(total) = 0.53512E-03    rms(broyden)= 0.53503E-03
  rms(prec ) = 0.56518E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.4177
  2.2485  0.9006  1.2607  1.2607

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      3158.96111844
  Ewald energy   TEWEN  =    -49540.61703559
  -Hartree energ DENC   =    -17291.12048274
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      3631.60418664
  PAW double counting   =    101766.98481534  -101763.23689211
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -8039.88650140
  atomic energy  EATOM  =     67142.68628395
  ---------------------------------------------------
  free energy    TOTEN  =      -934.62450748 eV

  energy without entropy =     -934.62450748  energy(sigma->0) =     -934.62450748


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




----------------------------------------- Iteration   49(   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    0.87: real time    0.87
    ORTHCH:  cpu time    0.12: real time    0.12
       DOS:  cpu time    0.00: real time    0.00
    --------------------------------------------
      LOOP:  cpu time    1.37: real time    1.38

 eigenvalue-minimisations  :  4830
 total energy-change (2. order) :-0.1837179E-06  (-0.9742635E-06)
 number of electron     864.0000025 magnetization 
 augmentation part      122.8607294 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      3158.96111844
  Ewald energy   TEWEN  =    -49540.61703559
  -Hartree energ DENC   =    -17291.12170723
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      3631.60429211
  PAW double counting   =    101767.05275592  -101763.30483377
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -8039.88538149
  atomic energy  EATOM  =     67142.68628395
  ---------------------------------------------------
  free energy    TOTEN  =      -934.62450766 eV

  energy without entropy =     -934.62450766  energy(sigma->0) =     -934.62450766


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




 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 -71.5076       2 -71.4711       3 -71.4805       4 -71.4797       5 -71.4692
       6 -71.5066       7 -71.5159       8 -71.4686       9 -71.4939      10 -71.4929
      11 -71.4667      12 -71.5148      13 -71.4946      14 -71.4503      15 -71.5029
      16 -71.5016      17 -71.4486      18 -71.4934      19 -71.4629      20 -71.4808
      21 -71.4941      22 -71.4958      23 -71.4817      24 -71.4643      25 -71.4928
      26 -71.4918      27 -71.5453      28 -71.5465      29 -71.4927      30 -71.4945
      31 -71.5097      32 -71.4836      33 -71.5102      34 -71.5111      35 -71.4848
      36 -71.5118      37 -71.7626      38 -71.7347      39 -71.6921      40 -71.6967
      41 -71.7388      42 -71.7670      43 -71.7376      44 -71.7215      45 -71.7012
      46 -71.7061      47 -71.7252      48 -71.7418      49 -71.7088      50 -71.7242
      51 -71.6977      52 -71.7022      53 -71.7281      54 -71.7130      55 -71.6966
      56 -71.6947      57 -71.6939      58 -71.6918      59 -71.6926      60 -71.6942
      61 -71.7649      62 -71.6983      63 -71.6955      64 -71.6936      65 -71.6962
      66 -71.7629      67 -71.7397      68 -71.6846      69 -71.6940      70 -71.6918
      71 -71.6823      72 -71.7381      73 -71.3202      74 -71.0876      75 -71.1492
      76 -71.1493      77 -71.0874      78 -71.3206      79 -44.6597      80 -44.5824
      81 -44.6200      82 -44.6204      83 -44.5825      84 -44.6605      85 -44.7176
      86 -44.5971      87 -44.6103      88 -44.6107      89 -44.5971      90 -44.7182
      91 -44.6099      92 -44.5891      93 -44.6284      94 -44.6288      95 -44.5891
      96 -44.6103      97 -44.7867      98 -44.9438      99 -44.8841     100 -44.9476
     101 -44.7902     102 -44.8876     103 -44.8436     104 -44.8626     105 -44.9050
     106 -44.9014     107 -44.8593     108 -44.8398     109 -86.5479     110 -86.5398
     111 -86.5298     112 -86.5300     113 -86.5397     114 -86.5476     115 -86.5955
     116 -86.5434     117 -86.5393     118 -86.5396     119 -86.5435     120 -86.5956
     121 -86.5665     122 -86.5340     123 -86.5448     124 -86.5447     125 -86.5338
     126 -86.5668     127 -35.7933     128 -35.7636     129 -36.2215     130 -36.2200
     131 -35.7635     132 -35.7926
 
 
 
 E-fermi :   2.0579     XC(G=0): -10.0061     alpha+bet :-11.5698


 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -36.0546      2.00000
      2     -36.0508      2.00000
      3     -36.0207      2.00000
      4     -36.0171      2.00000
      5     -36.0017      2.00000
      6     -35.9982      2.00000
      7     -35.9841      2.00000
      8     -35.9808      2.00000
      9     -35.9608      2.00000
     10     -35.9571      2.00000
     11     -35.9127      2.00000
     12     -35.9092      2.00000
     13     -35.8365      2.00000
     14     -35.8358      2.00000
     15     -35.7886      2.00000
     16     -35.7878      2.00000
     17     -35.7522      2.00000
     18     -35.7519      2.00000
     19     -35.7433      2.00000
     20     -35.7429      2.00000
     21     -35.7403      2.00000
     22     -35.7400      2.00000
     23     -35.7352      2.00000
     24     -35.7348      2.00000
     25     -35.7206      2.00000
     26     -35.7198      2.00000
     27     -35.7124      2.00000
     28     -35.7123      2.00000
     29     -35.7066      2.00000
     30     -35.7059      2.00000
     31     -18.3234      2.00000
     32     -18.3021      2.00000
     33     -18.2948      2.00000
     34     -18.2866      2.00000
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    253      -2.5631      2.00000
    254      -2.5402      2.00000
    255      -2.4957      2.00000
    256      -2.4767      2.00000
    257      -2.4610      2.00000
    258      -2.4509      2.00000
    259      -2.4508      2.00000
    260      -2.4332      2.00000
    261      -2.4224      2.00000
    262      -2.4176      2.00000
    263      -2.4115      2.00000
    264      -2.3746      2.00000
    265      -2.3737      2.00000
    266      -2.3439      2.00000
    267      -2.3420      2.00000
    268      -2.3322      2.00000
    269      -2.3306      2.00000
    270      -2.3216      2.00000
    271      -2.2800      2.00000
    272      -2.2763      2.00000
    273      -2.2069      2.00000
    274      -2.1503      2.00000
    275      -1.8684      2.00000
    276      -1.7307      2.00000
    277      -1.0649      2.00000
    278      -1.0020      2.00000
    279      -1.0017      2.00000
    280      -0.9814      2.00000
    281      -0.9805      2.00000
    282      -0.9692      2.00000
    283      -0.9542      2.00000
    284      -0.8424      2.00000
    285      -0.8390      2.00000
    286      -0.8163      2.00000
    287      -0.7989      2.00000
    288      -0.7930      2.00000
    289      -0.7754      2.00000
    290      -0.7724      2.00000
    291      -0.7494      2.00000
    292      -0.6858      2.00000
    293      -0.6753      2.00000
    294      -0.6193      2.00000
    295      -0.6156      2.00000
    296      -0.5939      2.00000
    297      -0.5813      2.00000
    298      -0.5774      2.00000
    299      -0.5645      2.00000
    300      -0.5522      2.00000
    301      -0.5484      2.00000
    302      -0.5362      2.00000
    303      -0.5274      2.00000
    304      -0.4897      2.00000
    305      -0.4857      2.00000
    306      -0.4850      2.00000
    307      -0.4730      2.00000
    308      -0.4649      2.00000
    309      -0.4568      2.00000
    310      -0.4546      2.00000
    311      -0.4310      2.00000
    312      -0.4235      2.00000
    313      -0.4145      2.00000
    314      -0.3983      2.00000
    315      -0.3964      2.00000
    316      -0.3478      2.00000
    317      -0.3439      2.00000
    318      -0.3353      2.00000
    319      -0.3202      2.00000
    320      -0.3166      2.00000
    321      -0.3059      2.00000
    322      -0.2943      2.00000
    323      -0.2854      2.00000
    324      -0.2524      2.00000
    325      -0.2507      2.00000
    326      -0.2414      2.00000
    327      -0.2107      2.00000
    328      -0.1989      2.00000
    329      -0.1957      2.00000
    330      -0.1559      2.00000
    331      -0.1035      2.00000
    332      -0.0932      2.00000
    333      -0.0475      2.00000
    334      -0.0471      2.00000
    335      -0.0427      2.00000
    336      -0.0297      2.00000
    337       0.0239      2.00000
    338       0.0462      2.00000
    339       0.0618      2.00000
    340       0.0920      2.00000
    341       0.1122      2.00000
    342       0.1179      2.00000
    343       0.1517      2.00000
    344       0.1536      2.00000
    345       0.1625      2.00000
    346       0.1680      2.00000
    347       0.1741      2.00000
    348       0.1901      2.00000
    349       0.2099      2.00000
    350       0.2232      2.00000
    351       0.2247      2.00000
    352       0.2293      2.00000
    353       0.2691      2.00000
    354       0.3069      2.00000
    355       0.3107      2.00000
    356       0.3375      2.00000
    357       0.3401      2.00000
    358       0.4163      2.00000
    359       0.4352      2.00000
    360       0.4544      2.00000
    361       0.4749      2.00000
    362       0.4989      2.00000
    363       0.5059      2.00000
    364       0.5101      2.00000
    365       0.5194      2.00000
    366       0.5625      2.00000
    367       0.8294      2.00000
    368       0.8707      2.00000
    369       0.9195      2.00000
    370       0.9278      2.00000
    371       0.9405      2.00000
    372       0.9601      2.00000
    373       0.9905      2.00000
    374       1.0322      2.00000
    375       1.0673      2.00000
    376       1.0706      2.00000
    377       1.0944      2.00000
    378       1.1016      2.00000
    379       1.1409      2.00000
    380       1.1461      2.00000
    381       1.1506      2.00000
    382       1.1634      2.00000
    383       1.1769      2.00000
    384       1.1828      2.00000
    385       1.1928      2.00000
    386       1.2159      2.00000
    387       1.2259      2.00000
    388       1.2285      2.00000
    389       1.2377      2.00000
    390       1.2439      2.00000
    391       1.2578      2.00000
    392       1.2630      2.00000
    393       1.2936      2.00000
    394       1.2947      2.00000
    395       1.3089      2.00000
    396       1.3158      2.00000
    397       1.3303      2.00000
    398       1.3447      2.00000
    399       1.3468      2.00000
    400       1.3664      2.00000
    401       1.3714      2.00000
    402       1.3905      2.00000
    403       1.4041      2.00000
    404       1.4171      2.00000
    405       1.4358      2.00000
    406       1.4443      2.00000
    407       1.4730      2.00000
    408       1.4749      2.00000
    409       1.4837      2.00000
    410       1.4844      2.00000
    411       1.5072      2.00000
    412       1.5215      2.00000
    413       1.5492      2.00000
    414       1.5502      2.00000
    415       1.5521      2.00000
    416       1.5677      2.00000
    417       1.5706      2.00000
    418       1.5838      2.00000
    419       1.5999      2.00000
    420       1.6023      2.00000
    421       1.6120      2.00000
    422       1.6350      2.00000
    423       1.6390      2.00000
    424       1.6572      2.00000
    425       1.6638      2.00000
    426       1.7399      2.00000
    427       1.7712      2.00000
    428       1.7833      2.00000
    429       1.7991      2.00000
    430       1.8001      2.00000
    431       1.8055      2.00000
    432       1.8204      2.00000
    433       7.6365      0.00000
    434       8.1100      0.00000
    435       8.1450      0.00000
    436       8.1765      0.00000
    437       8.1910      0.00000
    438       8.4161      0.00000
    439       8.4397      0.00000
    440       8.4509      0.00000
    441       8.4672      0.00000
    442       8.4812      0.00000
    443       8.5233      0.00000
    444       8.5503      0.00000
    445       8.5554      0.00000
    446       8.6024      0.00000
    447       8.6326      0.00000
    448       8.6507      0.00000
    449       8.6678      0.00000
    450       8.7603      0.00000
    451       8.7731      0.00000
    452       8.7935      0.00000
    453       8.8286      0.00000
    454       8.8483      0.00000
    455       8.8725      0.00000
    456       8.8751      0.00000
    457       8.8958      0.00000
    458       8.9044      0.00000
    459       8.9216      0.00000
    460       8.9231      0.00000
    461       8.9387      0.00000
    462       8.9732      0.00000
    463       8.9775      0.00000
    464       8.9879      0.00000
    465       9.0248      0.00000
    466       9.0779      0.00000
    467       9.0811      0.00000
    468       9.0944      0.00000
    469       9.1257      0.00000
    470       9.1449      0.00000
    471       9.1456      0.00000
    472       9.1612      0.00000
    473       9.1637      0.00000
    474       9.1773      0.00000
    475       9.2137      0.00000
    476       9.2310      0.00000
    477       9.2341      0.00000
    478       9.2456      0.00000
    479       9.2570      0.00000
    480       9.2748      0.00000
    481       9.2991      0.00000
    482       9.3219      0.00000
    483       9.3249      0.00000
    484       9.3491      0.00000
    485       9.3569      0.00000
    486       9.3583      0.00000
    487       9.3686      0.00000
    488       9.3842      0.00000
    489       9.3910      0.00000
    490       9.4029      0.00000
    491       9.4041      0.00000
    492       9.4097      0.00000
    493       9.4294      0.00000
    494       9.4416      0.00000
    495       9.4420      0.00000
    496       9.4459      0.00000
    497       9.4628      0.00000
    498       9.4730      0.00000
    499       9.4823      0.00000
    500       9.4859      0.00000
    501       9.4919      0.00000
    502       9.4991      0.00000
    503       9.5141      0.00000
    504       9.5494      0.00000
    505       9.5588      0.00000
    506       9.5769      0.00000
    507       9.5856      0.00000
    508       9.6143      0.00000
    509       9.6399      0.00000
    510       9.6520      0.00000
    511       9.6739      0.00000
    512       9.6905      0.00000
    513       9.7045      0.00000
    514       9.7072      0.00000
    515       9.7422      0.00000
    516       9.7499      0.00000
    517       9.7572      0.00000
    518       9.7891      0.00000
    519       9.8134      0.00000
    520       9.8397      0.00000
    521       9.8411      0.00000
    522       9.8725      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
 12.376 -15.074   0.024  -0.065  -0.043  -0.031   0.082   0.054
-15.074  18.381  -0.031   0.083   0.055   0.039  -0.104  -0.069
  0.024  -0.031  -8.568   0.027   0.020  10.310  -0.036  -0.027
 -0.065   0.083   0.027  -8.643  -0.054  -0.036  10.410   0.072
 -0.043   0.055   0.020  -0.054  -8.599  -0.027   0.072  10.351
 -0.031   0.039  10.310  -0.036  -0.027 -12.256   0.048   0.037
  0.082  -0.104  -0.036  10.410   0.072   0.048 -12.391  -0.096
  0.054  -0.069  -0.027   0.072  10.351   0.037  -0.096 -12.312
 total augmentation occupancy for first ion, spin component:           1
  2.916   0.520  -0.091   0.247   0.167  -0.039   0.108   0.073
  0.520   0.138  -0.086   0.231   0.154  -0.021   0.060   0.040
 -0.091  -0.086   2.210  -0.039  -0.044   0.263  -0.037  -0.031
  0.247   0.231  -0.039   2.373   0.111  -0.037   0.375   0.080
  0.167   0.154  -0.044   0.111   2.261  -0.031   0.080   0.306
 -0.039  -0.021   0.263  -0.037  -0.031   0.036  -0.011  -0.009
  0.108   0.060  -0.037   0.375   0.080  -0.011   0.069   0.024
  0.073   0.040  -0.031   0.080   0.306  -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    0.44: real time    0.44
    STRESS:  cpu time    1.33: real time    1.34
    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  3158.96112  3158.96112  3158.96112
  Ewald  -16831.11127-16856.83974-15853.13506    16.49238    18.43400   -59.87927
  Hartree  5623.91946  5607.42538  6059.77434     7.93304     8.95667   -13.14063
  E(xc)   -4053.16797 -4053.28684 -4048.55730     0.05762    -0.00036    -0.26474
  Local   -2054.70620 -2017.62676 -3388.55583   -23.34279   -28.09961    56.14894
  n-local -2180.22558 -2180.99501 -2195.63559    -0.14471     0.49895     0.21629
  augment  1163.95014  1164.38731  1164.11108    -0.01981     0.01443     1.03777
  Kinetic 15125.54600 15134.33277 15057.27131    -0.39875     0.00525    16.46791
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total     -46.83431   -43.64178   -45.76594     0.57699    -0.19068     0.58626
  in kB     -45.79801   -42.67612   -44.75328     0.56422    -0.18646     0.57329
  external pressure =      -44.41 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
 -----------------------------------------------------------------------------------------------
   0.867E+02 -.650E-02 0.101E+03   -.104E+03 0.100E+02 -.128E+03   0.176E+02 -.999E+01 0.265E+02   -.278E-03 0.385E-03 0.552E-04
   0.838E+02 -.245E+01 0.920E+02   -.991E+02 0.138E+02 -.120E+03   0.153E+02 -.113E+02 0.276E+02   -.201E-03 0.471E-04 -.497E-03
   0.933E+02 0.613E+01 0.112E+03   -.111E+03 0.304E+01 -.139E+03   0.177E+02 -.917E+01 0.270E+02   -.294E-03 0.356E-04 0.367E-03
   -.933E+02 -.611E+01 -.112E+03   0.111E+03 -.307E+01 0.139E+03   -.177E+02 0.919E+01 -.270E+02   0.393E-03 0.232E-03 -.328E-03
   -.837E+02 0.247E+01 -.919E+02   0.990E+02 -.138E+02 0.120E+03   -.153E+02 0.113E+02 -.276E+02   0.320E-03 0.221E-03 0.456E-03
   -.867E+02 0.408E-01 -.101E+03   0.104E+03 -.100E+02 0.128E+03   -.176E+02 0.100E+02 -.265E+02   0.399E-03 -.111E-03 -.636E-04
   -.447E+02 0.745E+02 0.998E+02   0.446E+02 -.939E+02 -.127E+03   0.183E+00 0.194E+02 0.276E+02   -.303E-03 0.630E-03 -.795E-04
   -.403E+02 0.750E+02 0.928E+02   0.386E+02 -.942E+02 -.120E+03   0.165E+01 0.192E+02 0.276E+02   -.213E-04 0.749E-04 -.587E-03
   -.511E+02 0.782E+02 0.111E+03   0.522E+02 -.982E+02 -.137E+03   -.111E+01 0.200E+02 0.268E+02   -.270E-03 0.394E-04 0.348E-03
   0.510E+02 -.782E+02 -.110E+03   -.521E+02 0.982E+02 0.137E+03   0.109E+01 -.200E+02 -.268E+02   -.446E-05 -.676E-04 -.307E-03
   0.402E+02 -.750E+02 -.928E+02   -.386E+02 0.942E+02 0.120E+03   -.166E+01 -.192E+02 -.276E+02   -.283E-03 -.114E-03 0.554E-03
   0.447E+02 -.745E+02 -.998E+02   -.445E+02 0.939E+02 0.127E+03   -.201E+00 -.194E+02 -.276E+02   -.211E-05 -.671E-03 0.714E-04
   -.429E+02 -.770E+02 0.991E+02   0.601E+02 0.863E+02 -.127E+03   -.172E+02 -.933E+01 0.275E+02   -.248E-04 -.588E-03 0.422E-03
   -.428E+02 -.720E+02 0.931E+02   0.600E+02 0.798E+02 -.121E+03   -.172E+02 -.778E+01 0.278E+02   0.199E-03 -.175E-03 -.225E-03
   -.416E+02 -.847E+02 0.111E+03   0.585E+02 0.951E+02 -.138E+03   -.169E+02 -.104E+02 0.270E+02   0.189E-03 -.261E-03 0.577E-03
   0.416E+02 0.846E+02 -.111E+03   -.585E+02 -.951E+02 0.138E+03   0.169E+02 0.104E+02 -.270E+02   -.449E-05 0.355E-04 -.532E-03
   0.428E+02 0.720E+02 -.931E+02   -.600E+02 -.798E+02 0.121E+03   0.172E+02 0.776E+01 -.278E+02   -.673E-05 -.647E-04 0.188E-03
   0.429E+02 0.770E+02 -.991E+02   -.601E+02 -.863E+02 0.127E+03   0.172E+02 0.932E+01 -.275E+02   0.213E-03 0.340E-03 -.441E-03
   -.862E+02 -.204E+01 0.980E+02   0.103E+03 -.840E+01 -.125E+03   -.163E+02 0.104E+02 0.274E+02   -.426E-05 -.177E-03 0.339E-03
   -.104E+03 -.743E+01 0.106E+03   0.123E+03 -.113E+01 -.132E+03   -.186E+02 0.856E+01 0.265E+02   0.222E-03 -.238E-03 -.616E-05
   -.890E+02 -.461E+01 0.107E+03   0.105E+03 -.586E+01 -.134E+03   -.159E+02 0.105E+02 0.274E+02   0.102E-03 -.388E-03 -.268E-03
   0.890E+02 0.463E+01 -.107E+03   -.105E+03 0.582E+01 0.134E+03   0.159E+02 -.104E+02 -.274E+02   0.451E-04 0.664E-03 0.370E-03
   0.104E+03 0.747E+01 -.106E+03   -.123E+03 0.108E+01 0.132E+03   0.186E+02 -.855E+01 -.265E+02   -.115E-03 0.520E-03 -.211E-03
   0.862E+02 0.206E+01 -.981E+02   -.103E+03 0.837E+01 0.126E+03   0.163E+02 -.104E+02 -.274E+02   0.922E-04 0.437E-03 -.212E-03
   0.442E+02 -.766E+02 0.916E+02   -.428E+02 0.960E+02 -.119E+03   -.140E+01 -.194E+02 0.270E+02   -.348E-03 -.228E-03 0.573E-03
   0.590E+02 -.858E+02 0.106E+03   -.600E+02 0.106E+03 -.132E+03   0.103E+01 -.200E+02 0.268E+02   -.360E-03 -.166E-03 0.218E-03
   0.467E+02 -.786E+02 0.108E+03   -.474E+02 0.985E+02 -.135E+03   0.649E+00 -.199E+02 0.270E+02   -.451E-03 -.596E-03 -.114E-03
   -.468E+02 0.786E+02 -.108E+03   0.474E+02 -.985E+02 0.135E+03   -.665E+00 0.199E+02 -.270E+02   0.141E-03 0.575E-03 0.197E-03
   -.590E+02 0.858E+02 -.106E+03   0.601E+02 -.106E+03 0.132E+03   -.105E+01 0.200E+02 -.268E+02   0.618E-04 0.117E-03 -.430E-03
   -.442E+02 0.766E+02 -.916E+02   0.428E+02 -.961E+02 0.119E+03   0.139E+01 0.194E+02 -.270E+02   0.837E-04 0.194E-03 -.450E-03
   0.439E+02 0.765E+02 0.900E+02   -.615E+02 -.854E+02 -.117E+03   0.176E+02 0.891E+01 0.267E+02   -.137E-03 -.395E-04 -.234E-04
   0.457E+02 0.954E+02 0.105E+03   -.626E+02 -.107E+03 -.131E+03   0.169E+02 0.114E+02 0.264E+02   0.202E-03 -.145E-03 -.101E-04
   0.413E+02 0.808E+02 0.108E+03   -.579E+02 -.916E+02 -.135E+03   0.166E+02 0.108E+02 0.270E+02   -.987E-04 -.201E-04 -.399E-03
   -.413E+02 -.808E+02 -.108E+03   0.579E+02 0.916E+02 0.135E+03   -.166E+02 -.108E+02 -.270E+02   0.276E-03 -.236E-03 0.485E-03
   -.457E+02 -.954E+02 -.105E+03   0.626E+02 0.107E+03 0.131E+03   -.169E+02 -.114E+02 -.264E+02   -.151E-04 -.812E-04 -.190E-03
   -.439E+02 -.765E+02 -.900E+02   0.614E+02 0.854E+02 0.117E+03   -.176E+02 -.892E+01 -.267E+02   0.319E-03 -.185E-03 0.136E-03
   -.600E+02 -.285E+02 -.355E+01   0.853E+02 0.484E+02 0.378E+01   -.252E+02 -.200E+02 -.243E+00   0.165E-03 -.172E-03 0.519E-03
   -.644E+02 -.210E+02 -.657E+01   0.902E+02 0.398E+02 0.615E+01   -.258E+02 -.188E+02 0.429E+00   0.364E-04 -.156E-03 -.462E-03
   -.643E+02 -.280E+02 0.430E+01   0.902E+02 0.477E+02 -.373E+01   -.259E+02 -.197E+02 -.576E+00   0.171E-04 -.411E-03 0.339E-03
   0.644E+02 0.281E+02 -.430E+01   -.903E+02 -.478E+02 0.373E+01   0.259E+02 0.197E+02 0.577E+00   -.171E-03 0.196E-03 -.240E-03
   0.645E+02 0.211E+02 0.657E+01   -.904E+02 -.399E+02 -.615E+01   0.258E+02 0.188E+02 -.428E+00   -.203E-03 -.532E-04 0.314E-03
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 -----------------------------------------------------------------------------------------------
   0.335E-01 -.821E-02 0.116E-01   -.224E-13 -.248E-12 -.156E-12   -.339E-01 0.874E-02 -.125E-01   -.210E-04 0.330E-04 0.909E-04
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      2.82266      0.69960      0.50033        -0.016756      0.006081     -0.030898
      2.95483      0.74802      7.35432        -0.001541     -0.000472     -0.003945
      2.82497      0.67694     14.31407        -0.012432      0.001316     -0.005976
      1.95248      7.59528      6.42060         0.010544      0.002609      0.002123
      1.82296      7.52449     13.38026        -0.001486      0.004999     -0.002151
      1.95506      7.57295     20.23412         0.015717     -0.002913      0.028932
      7.51451      2.14128      0.46263        -0.001191      0.021274      0.007992
      7.44235      2.17004      7.36723         0.000136     -0.002452     -0.003587
      7.56468      2.12192     14.31770        -0.003655      0.002874     -0.004923
     -2.78716      6.15062      6.41694         0.001644     -0.007304     -0.000071
     -2.66476      6.10244     13.36742        -0.002333     -0.002676     -0.003335
     -2.73704      6.13119     20.27199        -0.001138     -0.024656     -0.011642
      3.94430      5.40905      0.45040         0.011328     -0.005632     -0.000105
      3.94132      5.34372      7.36105         0.008586      0.004311     -0.007796
      3.94072      5.45114     14.29555         0.003133      0.000841      0.001937
      0.83683      2.82127      6.43899         0.001364     -0.001338     -0.005349
      0.83621      2.92861     13.37354        -0.003811     -0.004459      0.002940
      0.83306      2.86331     20.28423        -0.006761      0.005769     -0.005121
      1.87515      7.55081      3.91583        -0.003984      0.009868     -0.022783
      1.99103      7.62776     10.88758        -0.008318     -0.006365     -0.004440
      1.85219      7.53856     17.73148         0.030772     -0.003654     -0.041023
      2.92506      0.73368      3.00296        -0.032166      0.007728      0.045241
      2.78664      0.64468      9.84690         0.006784      0.009167      0.006583
      2.90242      0.72162     16.81871         0.001414     -0.005645      0.028758
     -2.68085      6.10791      3.91936         0.002070      0.003914      0.018630
     -2.77787      6.16316     10.86762        -0.004359      0.000853      0.010750
     -2.77282      6.17187     17.76768         0.003142     -0.015383      0.023935
      7.55016      2.10074      2.96689        -0.005293      0.011797     -0.019934
      7.55569      2.10927      9.86690         0.002082     -0.004102     -0.007672
      7.45834      2.16459     16.81512        -0.004582     -0.009928     -0.011128
      0.82396      2.88909      3.93896         0.000187     -0.005568     -0.001928
      0.82094      2.75203     10.87758         0.007536     -0.002180      0.005962
      0.83444      2.77717     17.78137        -0.001489      0.001471      0.005757
      3.94294      5.49511      2.95315         0.006181     -0.001407     -0.001538
      3.95666      5.52043      9.85691        -0.004126      0.001938     -0.003124
      3.95352      5.38328     16.79547         0.005582      0.006038      0.008438
     -0.85642      4.03623      1.73564        -0.023492     -0.028691     -0.004453
     -0.83972      4.02088      8.62515        -0.008846     -0.008817      0.007156
     -0.84756      4.04252     15.57625        -0.010333     -0.010204     -0.004904
      5.62525      4.23002      5.15836        -0.004512     -0.002510      0.004781
      5.61752      4.25167     12.10933        -0.005071     -0.002753     -0.007044
      5.63387      4.23645     18.99892         0.008907      0.015649      0.004390
      1.70335      5.51095      1.71252         0.004594     -0.012805     -0.006612
      1.71254      5.53754      8.63488         0.008736     -0.004479     -0.008614
      1.70720      5.50474     15.55154         0.012517     -0.003515      0.003790
      3.07017      2.76780      5.18294         0.008857     -0.004363     -0.003512
      3.06490      2.73481     12.09969         0.007582     -0.001282      0.008609
      3.07391      2.76159     19.02205         0.011951      0.007413      0.006535
     -0.88570      6.99114      1.73213         0.012902     -0.046776      0.006026
     -0.87051      6.98358      8.61114        -0.003788      0.008289     -0.001679
     -0.85743      6.99828     15.55679         0.000310      0.002094      0.007638
      5.63508      1.27398      5.17787        -0.003765      0.017073     -0.007643
      5.64821      1.28873     12.12334         0.000615      0.009012      0.002051
      5.66325      1.28110     19.00234        -0.016490      0.067422     -0.006019
      5.03220      1.01193      1.67580         0.034019      0.011096     -0.011303
      5.02754      1.01683      8.72985         0.006432      0.002499     -0.008581
      5.01575      1.04243     15.51191         0.009884      0.005087     -0.010207
     -0.23832      7.23004      5.22259        -0.004441      0.001060      0.010040
     -0.24991      7.25551     12.00472        -0.000469      0.004322      0.009014
     -0.25478      7.26051     19.05897        -0.029483     -0.005277      0.011391
      6.14366      3.80320      1.75256         0.019727     -0.017021      0.010192
      6.15191      3.85215      8.69778        -0.008884     -0.002786      0.014561
      6.14736      3.84258     15.50394         0.000505     -0.010520      0.004595
     -1.36970      4.42986      5.23068        -0.010279      0.013092     -0.004944
     -1.37409      4.42023     12.03691        -0.000529      0.005332     -0.014537
     -1.36623      4.46923     18.98188        -0.028375      0.018759     -0.009815
      3.17665      3.41290      1.75674        -0.005322     -0.005936      0.002533
      3.14468      3.40708      8.73197        -0.000541     -0.005246     -0.005400
      3.15489      3.38939     15.51658        -0.001727      0.000988      0.006282
      1.62257      4.88310      5.21790         0.005116     -0.009202     -0.006339
      1.63295      4.86542     12.00267         0.003161     -0.003901      0.005464
      1.60060      4.85956     18.97781         0.008516     -0.002095     -0.002260
      0.05973      0.00167      1.61900        -0.015436      0.010534      0.001493
      9.55016      0.00275      8.26628         0.006816     -0.001535     -0.005409
     -4.79035      8.26718     15.79359         0.006255      0.003114      0.013794
      0.01568      0.00526      4.94104        -0.006529     -0.003216     -0.011901
     -4.77250      8.26964     12.46821        -0.006784      0.001749      0.004476
     -0.05862     -0.00168     19.11562         0.016223     -0.010578     -0.003371
      1.20713      2.14147      1.77799         0.007788     -0.017167      0.004560
      1.18608      2.04300      8.64918         0.000263     -0.000007      0.003030
      1.18464      2.07399     15.54571         0.004683     -0.004552     -0.004531
      3.59291      6.19838      5.18887        -0.007220      0.006288      0.004189
      3.59160      6.22942     12.08534        -0.002714      0.001573     -0.002783
      3.57031      6.13066     18.95648        -0.010289      0.019030     -0.004369
      7.19247     -0.00958      1.72825        -0.014059     -0.008657     -0.007431
      7.19113      0.00481      8.65132        -0.004222     -0.004100     -0.008794
      7.14595      0.00557     15.54014        -0.008592     -0.010506      0.009179
      2.40760     -0.00550      5.19444         0.008186      0.007353     -0.009407
     -2.41345      8.26765     12.08322         0.003918      0.001399      0.009084
      2.36087      0.00964     19.00645         0.014062      0.005794      0.007305
     -3.56164      6.14763      1.76068         0.002002      0.015889     -0.000396
      5.95435      6.22942      8.64184        -0.000386      0.003087      0.012035
     -3.58045      6.20200     15.53630         0.000563      0.006878     -0.008140
     -1.19425      2.07051      5.19825         0.002423     -0.005649      0.007944
     -1.17675      2.04297     12.09275         0.002750     -0.001949     -0.012048
     -1.21318      2.12492     18.97383         0.000516     -0.014647      0.000595
      0.01087      5.50574      6.92836         0.000962     -0.000077      0.001615
      0.00739      5.51422     13.81209        -0.000259     -0.001714      0.000450
     -0.01198      5.50967      0.01242         0.006981      0.005029      0.001889
      4.77021      2.75818      6.92250         0.000344      0.001794      0.000616
      4.76683      2.76672     13.80618        -0.001142      0.000029     -0.001118
      4.78927      2.76268     20.72211        -0.006807     -0.005008     -0.000741
      4.76736      2.71021      3.46996        -0.014864     -0.009236      0.011478
      4.79331      2.76298     10.40358        -0.005288     -0.009081      0.001704
      4.78521      2.74738     17.27281        -0.016262     -0.005959     -0.003614
     -0.00777      5.52508      3.46172         0.016325      0.005625      0.002809
     -0.01569      5.50942     10.33099         0.005330      0.009083     -0.002289
      0.01016      5.56232     17.26466         0.014903      0.009436     -0.013038
      3.66772      0.25138      1.72557         0.004919     -0.007306     -0.005199
      3.67299      0.24471      8.63626        -0.001686     -0.019816      0.005520
      3.66576      0.25510     15.54980         0.009891     -0.027846     -0.002618
      1.11174      8.01765      5.18483        -0.006927     -0.003826      0.000898
      1.10468      8.02806     12.09823         0.002757     -0.010029     -0.002227
      1.10974      8.02139     19.00899        -0.003134     -0.024294      0.003298
      7.50793      3.03921      1.72913         0.011164      0.006755     -0.002768
      7.49607      3.05875      8.63849         0.018035      0.011640      0.006686
      7.50229      3.06576     15.54960         0.004838      0.006851      0.014045
     -2.72503      5.20649      5.18502         0.022518      0.013221     -0.016128
     -2.71864      5.21348     12.09605         0.007865      0.005447     -0.003301
     -2.73085      5.23311     19.00543         0.014845      0.010835      0.002263
      3.15864      4.97548      1.71739         0.000234      0.014933      0.002700
      3.15557      4.96705      8.64579        -0.013424      0.005768      0.005921
      3.15273      4.95101     15.53708        -0.017448      0.006140     -0.004661
      1.62517      3.32125      5.19742        -0.016358      0.008302      0.001533
      1.62230      3.30518     12.08876        -0.011719      0.008471     -0.004019
      1.61901      3.29676     19.01716        -0.027021     -0.002590     -0.002211
      0.03489      0.01232      3.96097         0.007517     -0.003240      0.009432
     -4.76969      8.26900     13.44639         0.001861     -0.002080     -0.003128
      9.11178     -0.03945     20.01487        -0.006780      0.001131      0.015164
      0.44000      0.03938      0.71907         0.005903     -0.001345     -0.013353
      9.54723      0.00347      7.28807        -0.001662      0.001903      0.003882
     -4.80973      8.26013     16.77370        -0.007392      0.003208     -0.011287
 -----------------------------------------------------------------------------------
    total drift:                               -0.000440      0.000564     -0.000796


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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -934.62450766 eV

  energy  without entropy=     -934.62450766  energy(sigma->0) =     -934.62450766
 
 d Force = 0.1775526E-03[ 0.417E-04, 0.313E-03]  d Energy = 0.1910976E-03-0.135E-04
 d Force =-0.2126497E+00[-0.213E+00,-0.212E+00]  d Ewald  =-0.2126443E+00-0.537E-05


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


    POTLOK:  cpu time    0.05: real time    0.05


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


 stress matrix after NEB project (eV)
    -46.83431      0.57699      0.58626
      0.57699    -43.64178     -0.19068
      0.58626     -0.19068    -45.76594
  FORCES: max atom, RMS     0.069670    0.018807
  FORCE total and by dimension    0.216071    0.067422
  Stress total and by dimension   78.701998   46.834308


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


    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   :      61315.70 KBytes
  max/ min on nodes  :       5745.33       4783.68

    ORTHCH:  cpu time    0.24: real time    0.25
     LOOP+:  cpu time   11.04: real time   11.10


----------------------------------------- Iteration   50(   1)  ---------------------------------------


    POTLOK:  cpu time    0.03: real time    0.03
    SETDIJ:  cpu time    0.01: real time    0.01
     EDDAV:  cpu time    1.74: real time    1.74
       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    1.82: real time    1.83

 eigenvalue-minimisations  :  4176
 total energy-change (2. order) : 0.2028110E-03  (-0.4488848E-01)
 number of electron     864.0000028 magnetization 
 augmentation part      122.8603910 magnetization 

 Broyden mixing:
  rms(total) = 0.20395E-01    rms(broyden)= 0.20346E-01
  rms(prec ) = 0.20615E-01
  weight for this iteration     100.00

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      3158.96111844
  Ewald energy   TEWEN  =    -49540.97792988
  -Hartree energ DENC   =    -17290.89039128
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      3631.59768033
  PAW double counting   =    101767.06495224  -101763.31697969
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -8039.74903877
  atomic energy  EATOM  =     67142.68628395
  ---------------------------------------------------
  free energy    TOTEN  =      -934.62430467 eV

  energy without entropy =     -934.62430467  energy(sigma->0) =     -934.62430467


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




----------------------------------------- Iteration   50(   2)  ---------------------------------------


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

 eigenvalue-minimisations  :  4176
 total energy-change (2. order) :-0.1059595E-02  (-0.1233930E-02)
 number of electron     864.0000028 magnetization 
 augmentation part      122.8605797 magnetization 

 Broyden mixing:
  rms(total) = 0.63249E-02    rms(broyden)= 0.63022E-02
  rms(prec ) = 0.66501E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.0487
  1.0487

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      3158.96111844
  Ewald energy   TEWEN  =    -49540.97792988
  -Hartree energ DENC   =    -17290.83176348
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      3631.59340644
  PAW double counting   =    101758.80777730  -101755.06042601
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -8039.80383101
  atomic energy  EATOM  =     67142.68628395
  ---------------------------------------------------
  free energy    TOTEN  =      -934.62536426 eV

  energy without entropy =     -934.62536426  energy(sigma->0) =     -934.62536426


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




----------------------------------------- Iteration   50(   3)  ---------------------------------------


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

 eigenvalue-minimisations  :  5073
 total energy-change (2. order) : 0.1110496E-03  (-0.4148535E-04)
 number of electron     864.0000028 magnetization 
 augmentation part      122.8604232 magnetization 

 Broyden mixing:
  rms(total) = 0.36469E-02    rms(broyden)= 0.36433E-02
  rms(prec ) = 0.38429E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.6188
  1.0339  2.2036

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      3158.96111844
  Ewald energy   TEWEN  =    -49540.97792988
  -Hartree energ DENC   =    -17290.82660359
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      3631.59352793
  PAW double counting   =    101757.08743576  -101753.33921558
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -8039.80987024
  atomic energy  EATOM  =     67142.68628395
  ---------------------------------------------------
  free energy    TOTEN  =      -934.62525321 eV

  energy without entropy =     -934.62525321  energy(sigma->0) =     -934.62525321


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




----------------------------------------- Iteration   50(   4)  ---------------------------------------


    POTLOK:  cpu time    0.03: real time    0.03
    SETDIJ:  cpu time    0.01: real time    0.01
    EDDIAG:  cpu time    0.34: real time    0.34
  RMM-DIIS:  cpu time    0.80: real time    0.80
    ORTHCH:  cpu time    0.14: real time    0.13
       DOS:  cpu time    0.00: real time    0.00
    CHARGE:  cpu time    0.05: real time    0.05
    MIXING:  cpu time    0.00: real time    0.00
    --------------------------------------------
      LOOP:  cpu time    1.36: real time    1.37

 eigenvalue-minimisations  :  4517
 total energy-change (2. order) : 0.2015865E-04  (-0.2226855E-04)
 number of electron     864.0000028 magnetization 
 augmentation part      122.8601573 magnetization 

 Broyden mixing:
  rms(total) = 0.11705E-02    rms(broyden)= 0.11687E-02
  rms(prec ) = 0.12320E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.3896
  2.2037  0.9825  0.9825

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      3158.96111844
  Ewald energy   TEWEN  =    -49540.97792988
  -Hartree energ DENC   =    -17290.82676611
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      3631.59411323
  PAW double counting   =    101755.02146283  -101751.27151786
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -8039.81199764
  atomic energy  EATOM  =     67142.68628395
  ---------------------------------------------------
  free energy    TOTEN  =      -934.62523305 eV

  energy without entropy =     -934.62523305  energy(sigma->0) =     -934.62523305


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




----------------------------------------- Iteration   50(   5)  ---------------------------------------


    POTLOK:  cpu time    0.04: real time    0.04
    SETDIJ:  cpu time    0.01: real time    0.01
    EDDIAG:  cpu time    0.37: real time    0.37
  RMM-DIIS:  cpu time    1.08: real time    1.08
    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    1.67

 eigenvalue-minimisations  :  5839
 total energy-change (2. order) : 0.3387497E-05  (-0.1907435E-05)
 number of electron     864.0000028 magnetization 
 augmentation part      122.8601740 magnetization 

 Broyden mixing:
  rms(total) = 0.61126E-03    rms(broyden)= 0.61107E-03
  rms(prec ) = 0.64017E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.4405
  2.3071  0.8369  1.2256  1.3924

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      3158.96111844
  Ewald energy   TEWEN  =    -49540.97792988
  -Hartree energ DENC   =    -17290.82347881
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      3631.59377550
  PAW double counting   =    101754.69354497  -101750.94324963
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -8039.81529420
  atomic energy  EATOM  =     67142.68628395
  ---------------------------------------------------
  free energy    TOTEN  =      -934.62522967 eV

  energy without entropy =     -934.62522967  energy(sigma->0) =     -934.62522967


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




----------------------------------------- Iteration   50(   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    0.93: real time    0.93
    ORTHCH:  cpu time    0.12: real time    0.12
       DOS:  cpu time    0.00: real time    0.00
    CHARGE:  cpu time    0.04: real time    0.04
    MIXING:  cpu time    0.00: real time    0.00
    --------------------------------------------
      LOOP:  cpu time    1.47: real time    1.48

 eigenvalue-minimisations  :  5034
 total energy-change (2. order) :-0.4656904E-06  (-0.1036810E-05)
 number of electron     864.0000028 magnetization 
 augmentation part      122.8602306 magnetization 

 Broyden mixing:
  rms(total) = 0.26591E-03    rms(broyden)= 0.26568E-03
  rms(prec ) = 0.28287E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.4277
  2.3845  1.0035  1.2218  1.2644  1.2644

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      3158.96111844
  Ewald energy   TEWEN  =    -49540.97792988
  -Hartree energ DENC   =    -17290.82299466
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      3631.59362354
  PAW double counting   =    101754.28376814  -101750.53294146
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -8039.81615819
  atomic energy  EATOM  =     67142.68628395
  ---------------------------------------------------
  free energy    TOTEN  =      -934.62523013 eV

  energy without entropy =     -934.62523013  energy(sigma->0) =     -934.62523013


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




----------------------------------------- Iteration   50(   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    0.53: real time    0.53
    ORTHCH:  cpu time    0.12: real time    0.12
       DOS:  cpu time    0.00: real time    0.00
    --------------------------------------------
      LOOP:  cpu time    1.03: real time    1.03

 eigenvalue-minimisations  :  2699
 total energy-change (2. order) : 0.9509677E-07  (-0.1883528E-06)
 number of electron     864.0000028 magnetization 
 augmentation part      122.8602306 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      3158.96111844
  Ewald energy   TEWEN  =    -49540.97792988
  -Hartree energ DENC   =    -17290.82611818
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      3631.59386793
  PAW double counting   =    101754.31428131  -101750.56327267
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -8039.81346094
  atomic energy  EATOM  =     67142.68628395
  ---------------------------------------------------
  free energy    TOTEN  =      -934.62523004 eV

  energy without entropy =     -934.62523004  energy(sigma->0) =     -934.62523004


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




 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 -71.5085       2 -71.4699       3 -71.4807       4 -71.4806       5 -71.4698
       6 -71.5087       7 -71.5113       8 -71.4683       9 -71.4921      10 -71.4920
      11 -71.4682      12 -71.5116      13 -71.4923      14 -71.4499      15 -71.5036
      16 -71.5034      17 -71.4500      18 -71.4925      19 -71.4637      20 -71.4822
      21 -71.4989      22 -71.4989      23 -71.4821      24 -71.4639      25 -71.4937
      26 -71.4918      27 -71.5426      28 -71.5425      29 -71.4917      30 -71.4941
      31 -71.5100      32 -71.4856      33 -71.5120      34 -71.5118      35 -71.4858
      36 -71.5104      37 -71.7606      38 -71.7379      39 -71.6945      40 -71.6947
      41 -71.7382      42 -71.7609      43 -71.7410      44 -71.7246      45 -71.7048
      46 -71.7050      47 -71.7247      48 -71.7414      49 -71.7125      50 -71.7256
      51 -71.7001      52 -71.7004      53 -71.7257      54 -71.7126      55 -71.6968
      56 -71.6931      57 -71.6930      58 -71.6929      59 -71.6932      60 -71.6967
      61 -71.7597      62 -71.6972      63 -71.6948      64 -71.6946      65 -71.6973
      66 -71.7599      67 -71.7382      68 -71.6852      69 -71.6936      70 -71.6934
      71 -71.6851      72 -71.7385      73 -71.3181      74 -71.0880      75 -71.1492
      76 -71.1492      77 -71.0881      78 -71.3186      79 -44.6595      80 -44.5840
      81 -44.6216      82 -44.6215      83 -44.5841      84 -44.6600      85 -44.7148
      86 -44.5976      87 -44.6095      88 -44.6094      89 -44.5977      90 -44.7153
      91 -44.6115      92 -44.5887      93 -44.6294      94 -44.6294      95 -44.5887
      96 -44.6115      97 -44.7885      98 -44.9459      99 -44.8838     100 -44.9460
     101 -44.7888     102 -44.8839     103 -44.8410     104 -44.8612     105 -44.9026
     106 -44.9023     107 -44.8612     108 -44.8409     109 -86.5547     110 -86.5397
     111 -86.5315     112 -86.5315     113 -86.5398     114 -86.5548     115 -86.5886
     116 -86.5435     117 -86.5385     118 -86.5385     119 -86.5437     120 -86.5889
     121 -86.5668     122 -86.5352     123 -86.5455     124 -86.5454     125 -86.5352
     126 -86.5671     127 -35.7970     128 -35.7663     129 -36.2153     130 -36.2141
     131 -35.7660     132 -35.7966
 
 
 
 E-fermi :   2.0578     XC(G=0): -10.0062     alpha+bet :-11.5698


 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -36.0530      2.00000
      2     -36.0529      2.00000
      3     -36.0182      2.00000
      4     -36.0179      2.00000
      5     -35.9983      2.00000
      6     -35.9982      2.00000
      7     -35.9828      2.00000
      8     -35.9826      2.00000
      9     -35.9582      2.00000
     10     -35.9581      2.00000
     11     -35.9113      2.00000
     12     -35.9110      2.00000
     13     -35.8337      2.00000
     14     -35.8332      2.00000
     15     -35.7880      2.00000
     16     -35.7876      2.00000
     17     -35.7527      2.00000
     18     -35.7527      2.00000
     19     -35.7443      2.00000
     20     -35.7443      2.00000
     21     -35.7414      2.00000
     22     -35.7413      2.00000
     23     -35.7341      2.00000
     24     -35.7340      2.00000
     25     -35.7210      2.00000
     26     -35.7203      2.00000
     27     -35.7121      2.00000
     28     -35.7121      2.00000
     29     -35.7081      2.00000
     30     -35.7073      2.00000
     31     -18.3228      2.00000
     32     -18.3021      2.00000
     33     -18.2950      2.00000
     34     -18.2866      2.00000
     35     -18.2696      2.00000
     36     -18.2582      2.00000
     37     -18.2577      2.00000
     38     -18.2485      2.00000
     39     -18.2435      2.00000
     40     -18.2212      2.00000
     41     -18.2201      2.00000
     42     -18.1717      2.00000
     43     -18.1702      2.00000
     44     -18.1568      2.00000
     45     -18.1489      2.00000
     46     -18.1483      2.00000
     47     -18.0744      2.00000
     48     -18.0610      2.00000
     49     -17.5641      2.00000
     50     -17.4517      2.00000
     51     -17.4429      2.00000
     52     -17.3007      2.00000
     53     -17.2957      2.00000
     54     -17.2720      2.00000
     55     -17.2459      2.00000
     56     -17.2436      2.00000
     57     -17.2335      2.00000
     58     -17.2332      2.00000
     59     -17.2277      2.00000
     60     -17.2260      2.00000
     61     -17.2106      2.00000
     62     -17.1853      2.00000
     63     -17.1852      2.00000
     64     -17.1796      2.00000
     65     -17.1792      2.00000
     66     -17.1727      2.00000
     67     -17.1610      2.00000
     68     -17.1473      2.00000
     69     -17.1298      2.00000
     70     -17.1118      2.00000
     71     -17.1073      2.00000
     72     -17.1072      2.00000
     73     -17.0868      2.00000
     74     -17.0859      2.00000
     75     -17.0807      2.00000
     76     -17.0766      2.00000
     77     -17.0749      2.00000
     78     -17.0726      2.00000
     79     -17.0698      2.00000
     80     -17.0553      2.00000
     81     -17.0528      2.00000
     82     -17.0445      2.00000
     83     -17.0433      2.00000
     84     -17.0394      2.00000
     85     -17.0383      2.00000
     86     -17.0286      2.00000
     87     -17.0283      2.00000
     88     -17.0040      2.00000
     89     -16.9923      2.00000
     90     -16.9627      2.00000
     91     -16.9615      2.00000
     92     -16.9521      2.00000
     93     -16.9350      2.00000
     94     -16.9340      2.00000
     95     -16.9257      2.00000
     96     -16.9232      2.00000
     97     -16.9123      2.00000
     98     -16.8958      2.00000
     99     -16.8915      2.00000
    100     -16.8907      2.00000
    101     -16.8877      2.00000
    102     -16.8825      2.00000
    103     -16.8801      2.00000
    104     -16.8768      2.00000
    105     -16.8733      2.00000
    106     -16.8673      2.00000
    107     -16.8623      2.00000
    108     -16.8621      2.00000
    109     -16.8560      2.00000
    110     -16.8502      2.00000
    111     -16.8490      2.00000
    112     -16.8453      2.00000
    113     -16.8418      2.00000
    114     -16.8383      2.00000
    115     -16.8359      2.00000
    116     -16.8042      2.00000
    117     -16.8011      2.00000
    118     -16.7915      2.00000
    119     -16.7813      2.00000
    120     -16.7744      2.00000
    121     -16.7703      2.00000
    122     -16.7378      2.00000
    123     -16.7312      2.00000
    124     -16.7009      2.00000
    125     -16.6966      2.00000
    126     -16.6941      2.00000
    127     -16.6874      2.00000
    128     -16.6831      2.00000
    129     -16.6807      2.00000
    130     -16.6747      2.00000
    131     -16.6432      2.00000
    132     -16.6424      2.00000
    133     -16.6408      2.00000
    134     -16.6306      2.00000
    135     -16.6138      2.00000
    136     -16.6111      2.00000
    137     -16.5943      2.00000
    138     -16.5903      2.00000
    139     -15.5867      2.00000
    140     -15.4477      2.00000
    141     -15.4431      2.00000
    142     -15.4329      2.00000
    143     -15.4223      2.00000
    144     -15.3923      2.00000
    145     -15.3833      2.00000
    146     -15.3786      2.00000
    147     -15.3711      2.00000
    148     -15.3598      2.00000
    149     -15.3508      2.00000
    150     -15.3486      2.00000
    151     -15.3245      2.00000
    152     -15.3172      2.00000
    153     -15.3140      2.00000
    154     -15.3047      2.00000
    155     -15.2514      2.00000
    156     -15.2459      2.00000
    157     -15.2386      2.00000
    158     -15.2333      2.00000
    159     -15.2307      2.00000
    160     -15.2223      2.00000
    161     -15.2222      2.00000
    162     -15.2063      2.00000
    163     -15.2032      2.00000
    164     -15.1917      2.00000
    165     -15.1884      2.00000
    166     -15.1867      2.00000
    167     -15.1821      2.00000
    168     -15.1771      2.00000
    169     -15.1711      2.00000
    170     -15.1689      2.00000
    171     -15.1688      2.00000
    172     -15.1597      2.00000
    173     -15.1457      2.00000
    174     -15.1378      2.00000
    175     -15.1102      2.00000
    176     -15.0992      2.00000
    177     -15.0929      2.00000
    178     -15.0882      2.00000
    179     -15.0842      2.00000
    180     -15.0830      2.00000
    181     -15.0787      2.00000
    182     -15.0596      2.00000
    183     -15.0524      2.00000
    184     -15.0419      2.00000
    185     -15.0392      2.00000
    186     -15.0347      2.00000
    187     -15.0321      2.00000
    188     -15.0161      2.00000
    189     -15.0120      2.00000
    190     -14.9648      2.00000
    191     -14.9513      2.00000
    192     -14.9476      2.00000
    193     -14.9314      2.00000
    194     -14.8097      2.00000
    195     -14.7429      2.00000
    196     -14.7211      2.00000
    197     -14.6533      2.00000
    198     -14.6402      2.00000
    199      -5.3282      2.00000
    200      -5.1839      2.00000
    201      -5.1758      2.00000
    202      -5.0028      2.00000
    203      -4.9960      2.00000
    204      -4.9365      2.00000
    205      -4.9256      2.00000
    206      -4.9139      2.00000
    207      -4.9046      2.00000
    208      -4.9037      2.00000
    209      -4.8930      2.00000
    210      -4.8562      2.00000
    211      -4.8441      2.00000
    212      -4.8259      2.00000
    213      -4.8200      2.00000
    214      -4.8186      2.00000
    215      -4.8170      2.00000
    216      -4.8149      2.00000
    217      -3.2913      2.00000
    218      -3.1331      2.00000
    219      -3.0826      2.00000
    220      -3.0745      2.00000
    221      -3.0362      2.00000
    222      -3.0212      2.00000
    223      -3.0197      2.00000
    224      -3.0180      2.00000
    225      -3.0037      2.00000
    226      -2.9960      2.00000
    227      -2.9950      2.00000
    228      -2.9807      2.00000
    229      -2.9785      2.00000
    230      -2.9703      2.00000
    231      -2.9643      2.00000
    232      -2.9326      2.00000
    233      -2.9292      2.00000
    234      -2.9272      2.00000
    235      -2.8661      2.00000
    236      -2.8428      2.00000
    237      -2.8152      2.00000
    238      -2.7824      2.00000
    239      -2.7718      2.00000
    240      -2.7524      2.00000
    241      -2.7486      2.00000
    242      -2.7166      2.00000
    243      -2.6928      2.00000
    244      -2.6574      2.00000
    245      -2.6537      2.00000
    246      -2.6402      2.00000
    247      -2.6397      2.00000
    248      -2.6314      2.00000
    249      -2.6069      2.00000
    250      -2.5998      2.00000
    251      -2.5732      2.00000
    252      -2.5584      2.00000
    253      -2.5523      2.00000
    254      -2.5492      2.00000
    255      -2.5434      2.00000
    256      -2.5410      2.00000
    257      -2.4882      2.00000
    258      -2.4805      2.00000
    259      -2.4712      2.00000
    260      -2.4650      2.00000
    261      -2.4592      2.00000
    262      -2.4525      2.00000
    263      -2.4437      2.00000
    264      -2.4373      2.00000
    265      -2.4205      2.00000
    266      -2.4178      2.00000
    267      -2.4117      2.00000
    268      -2.4111      2.00000
    269      -2.4003      2.00000
    270      -2.3587      2.00000
    271      -2.3373      2.00000
    272      -2.3176      2.00000
    273      -2.3145      2.00000
    274      -2.1568      2.00000
    275      -1.8676      2.00000
    276      -1.7547      2.00000
    277      -1.1065      2.00000
    278      -1.0880      2.00000
    279      -1.0852      2.00000
    280      -1.0634      2.00000
    281      -1.0436      2.00000
    282      -1.0086      2.00000
    283      -0.8884      2.00000
    284      -0.8716      2.00000
    285      -0.8673      2.00000
    286      -0.8598      2.00000
    287      -0.7955      2.00000
    288      -0.7835      2.00000
    289      -0.7423      2.00000
    290      -0.7385      2.00000
    291      -0.7185      2.00000
    292      -0.6939      2.00000
    293      -0.6851      2.00000
    294      -0.6805      2.00000
    295      -0.6743      2.00000
    296      -0.6680      2.00000
    297      -0.6594      2.00000
    298      -0.6141      2.00000
    299      -0.5287      2.00000
    300      -0.5185      2.00000
    301      -0.5098      2.00000
    302      -0.5091      2.00000
    303      -0.5062      2.00000
    304      -0.4957      2.00000
    305      -0.4900      2.00000
    306      -0.4669      2.00000
    307      -0.4635      2.00000
    308      -0.4625      2.00000
    309      -0.4602      2.00000
    310      -0.4514      2.00000
    311      -0.4341      2.00000
    312      -0.4047      2.00000
    313      -0.3980      2.00000
    314      -0.3850      2.00000
    315      -0.3683      2.00000
    316      -0.3568      2.00000
    317      -0.3543      2.00000
    318      -0.3470      2.00000
    319      -0.3446      2.00000
    320      -0.3298      2.00000
    321      -0.3195      2.00000
    322      -0.3096      2.00000
    323      -0.3015      2.00000
    324      -0.2769      2.00000
    325      -0.2673      2.00000
    326      -0.2647      2.00000
    327      -0.2569      2.00000
    328      -0.2440      2.00000
    329      -0.0640      2.00000
    330      -0.0537      2.00000
    331       0.0115      2.00000
    332       0.0185      2.00000
    333       0.0386      2.00000
    334       0.0451      2.00000
    335       0.0474      2.00000
    336       0.0496      2.00000
    337       0.0537      2.00000
    338       0.0930      2.00000
    339       0.1060      2.00000
    340       0.1214      2.00000
    341       0.1230      2.00000
    342       0.1272      2.00000
    343       0.1435      2.00000
    344       0.1774      2.00000
    345       0.1778      2.00000
    346       0.1802      2.00000
    347       0.1936      2.00000
    348       0.2000      2.00000
    349       0.2029      2.00000
    350       0.2033      2.00000
    351       0.2335      2.00000
    352       0.2363      2.00000
    353       0.2532      2.00000
    354       0.2713      2.00000
    355       0.2715      2.00000
    356       0.2817      2.00000
    357       0.2854      2.00000
    358       0.3064      2.00000
    359       0.3764      2.00000
    360       0.3925      2.00000
    361       0.3990      2.00000
    362       0.4078      2.00000
    363       0.4209      2.00000
    364       0.4616      2.00000
    365       0.4702      2.00000
    366       0.6840      2.00000
    367       0.8713      2.00000
    368       0.8826      2.00000
    369       0.9186      2.00000
    370       0.9356      2.00000
    371       0.9530      2.00000
    372       0.9662      2.00000
    373       0.9719      2.00000
    374       0.9757      2.00000
    375       0.9898      2.00000
    376       0.9940      2.00000
    377       1.0227      2.00000
    378       1.0321      2.00000
    379       1.0644      2.00000
    380       1.1177      2.00000
    381       1.1382      2.00000
    382       1.1882      2.00000
    383       1.1907      2.00000
    384       1.2082      2.00000
    385       1.2374      2.00000
    386       1.2457      2.00000
    387       1.2503      2.00000
    388       1.2533      2.00000
    389       1.2551      2.00000
    390       1.2622      2.00000
    391       1.2667      2.00000
    392       1.2700      2.00000
    393       1.2964      2.00000
    394       1.3019      2.00000
    395       1.3067      2.00000
    396       1.3126      2.00000
    397       1.3141      2.00000
    398       1.3398      2.00000
    399       1.3579      2.00000
    400       1.3781      2.00000
    401       1.3900      2.00000
    402       1.3914      2.00000
    403       1.3990      2.00000
    404       1.4224      2.00000
    405       1.4251      2.00000
    406       1.4493      2.00000
    407       1.4514      2.00000
    408       1.4788      2.00000
    409       1.4916      2.00000
    410       1.5235      2.00000
    411       1.5366      2.00000
    412       1.5428      2.00000
    413       1.5670      2.00000
    414       1.5744      2.00000
    415       1.6231      2.00000
    416       1.6290      2.00000
    417       1.6488      2.00000
    418       1.6572      2.00000
    419       1.6626      2.00000
    420       1.6782      2.00000
    421       1.6797      2.00000
    422       1.6950      2.00000
    423       1.7004      2.00000
    424       1.7171      2.00000
    425       1.7249      2.00000
    426       1.7294      2.00000
    427       1.7296      2.00000
    428       1.7436      2.00000
    429       1.7733      2.00000
    430       1.7789      2.00000
    431       1.8028      2.00000
    432       1.8111      2.00000
    433       7.1018      0.00000
    434       7.7254      0.00000
    435       7.7796      0.00000
    436       8.1736      0.00000
    437       8.3869      0.00000
    438       8.4729      0.00000
    439       8.4956      0.00000
    440       8.5082      0.00000
    441       8.5521      0.00000
    442       8.5669      0.00000
    443       8.5748      0.00000
    444       8.5841      0.00000
    445       8.5862      0.00000
    446       8.6306      0.00000
    447       8.6413      0.00000
    448       8.6523      0.00000
    449       8.6812      0.00000
    450       8.7029      0.00000
    451       8.7156      0.00000
    452       8.7184      0.00000
    453       8.7250      0.00000
    454       8.7374      0.00000
    455       8.7463      0.00000
    456       8.7631      0.00000
    457       8.8668      0.00000
    458       8.9295      0.00000
    459       8.9331      0.00000
    460       8.9610      0.00000
    461       9.0190      0.00000
    462       9.0323      0.00000
    463       9.0346      0.00000
    464       9.0493      0.00000
    465       9.0550      0.00000
    466       9.0702      0.00000
    467       9.0723      0.00000
    468       9.0842      0.00000
    469       9.0927      0.00000
    470       9.1374      0.00000
    471       9.1459      0.00000
    472       9.1685      0.00000
    473       9.1830      0.00000
    474       9.2102      0.00000
    475       9.2209      0.00000
    476       9.2411      0.00000
    477       9.2426      0.00000
    478       9.2499      0.00000
    479       9.2511      0.00000
    480       9.2605      0.00000
    481       9.2681      0.00000
    482       9.2749      0.00000
    483       9.2884      0.00000
    484       9.2921      0.00000
    485       9.3122      0.00000
    486       9.3312      0.00000
    487       9.3607      0.00000
    488       9.3720      0.00000
    489       9.3849      0.00000
    490       9.4732      0.00000
    491       9.5012      0.00000
    492       9.5058      0.00000
    493       9.5083      0.00000
    494       9.5216      0.00000
    495       9.5220      0.00000
    496       9.5399      0.00000
    497       9.5412      0.00000
    498       9.5512      0.00000
    499       9.5598      0.00000
    500       9.5638      0.00000
    501       9.5656      0.00000
    502       9.5737      0.00000
    503       9.5988      0.00000
    504       9.6077      0.00000
    505       9.6104      0.00000
    506       9.6344      0.00000
    507       9.6367      0.00000
    508       9.6452      0.00000
    509       9.6501      0.00000
    510       9.6536      0.00000
    511       9.6543      0.00000
    512       9.6874      0.00000
    513       9.6921      0.00000
    514       9.7052      0.00000
    515       9.7239      0.00000
    516       9.7257      0.00000
    517       9.7320      0.00000
    518       9.7606      0.00000
    519       9.7672      0.00000
    520       9.7882      0.00000
    521       9.8192      0.00000
    522       9.8271      0.00000

 k-point     2 :       0.5000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -36.0529      2.00000
      2     -36.0529      2.00000
      3     -36.0182      2.00000
      4     -36.0179      2.00000
      5     -35.9983      2.00000
      6     -35.9982      2.00000
      7     -35.9827      2.00000
      8     -35.9827      2.00000
      9     -35.9582      2.00000
     10     -35.9581      2.00000
     11     -35.9113      2.00000
     12     -35.9110      2.00000
     13     -35.8337      2.00000
     14     -35.8332      2.00000
     15     -35.7880      2.00000
     16     -35.7876      2.00000
     17     -35.7527      2.00000
     18     -35.7527      2.00000
     19     -35.7443      2.00000
     20     -35.7443      2.00000
     21     -35.7414      2.00000
     22     -35.7413      2.00000
     23     -35.7341      2.00000
     24     -35.7340      2.00000
     25     -35.7211      2.00000
     26     -35.7203      2.00000
     27     -35.7121      2.00000
     28     -35.7121      2.00000
     29     -35.7081      2.00000
     30     -35.7073      2.00000
     31     -18.3142      2.00000
     32     -18.3103      2.00000
     33     -18.2919      2.00000
     34     -18.2903      2.00000
     35     -18.2809      2.00000
     36     -18.2777      2.00000
     37     -18.2522      2.00000
     38     -18.2519      2.00000
     39     -18.2339      2.00000
     40     -18.2311      2.00000
     41     -18.2157      2.00000
     42     -18.2128      2.00000
     43     -18.1677      2.00000
     44     -18.1583      2.00000
     45     -18.1252      2.00000
     46     -18.1222      2.00000
     47     -18.1189      2.00000
     48     -18.0237      2.00000
     49     -17.4151      2.00000
     50     -17.3934      2.00000
     51     -17.3693      2.00000
     52     -17.3665      2.00000
     53     -17.3495      2.00000
     54     -17.3411      2.00000
     55     -17.2671      2.00000
     56     -17.2525      2.00000
     57     -17.2394      2.00000
     58     -17.2363      2.00000
     59     -17.2245      2.00000
     60     -17.2147      2.00000
     61     -17.2121      2.00000
     62     -17.2031      2.00000
     63     -17.1861      2.00000
     64     -17.1818      2.00000
     65     -17.1804      2.00000
     66     -17.1637      2.00000
     67     -17.1511      2.00000
     68     -17.1456      2.00000
     69     -17.1374      2.00000
     70     -17.1295      2.00000
     71     -17.1210      2.00000
     72     -17.1157      2.00000
     73     -17.1153      2.00000
     74     -17.1096      2.00000
     75     -17.1083      2.00000
     76     -17.0856      2.00000
     77     -17.0788      2.00000
     78     -17.0578      2.00000
     79     -17.0573      2.00000
     80     -17.0496      2.00000
     81     -17.0455      2.00000
     82     -17.0454      2.00000
     83     -17.0381      2.00000
     84     -17.0304      2.00000
     85     -17.0209      2.00000
     86     -17.0192      2.00000
     87     -17.0066      2.00000
     88     -16.9886      2.00000
     89     -16.9859      2.00000
     90     -16.9742      2.00000
     91     -16.9579      2.00000
     92     -16.9484      2.00000
     93     -16.9363      2.00000
     94     -16.9267      2.00000
     95     -16.9257      2.00000
     96     -16.9178      2.00000
     97     -16.9089      2.00000
     98     -16.8994      2.00000
     99     -16.8986      2.00000
    100     -16.8982      2.00000
    101     -16.8946      2.00000
    102     -16.8906      2.00000
    103     -16.8849      2.00000
    104     -16.8761      2.00000
    105     -16.8737      2.00000
    106     -16.8712      2.00000
    107     -16.8698      2.00000
    108     -16.8642      2.00000
    109     -16.8540      2.00000
    110     -16.8487      2.00000
    111     -16.8470      2.00000
    112     -16.8377      2.00000
    113     -16.8361      2.00000
    114     -16.8289      2.00000
    115     -16.8194      2.00000
    116     -16.8006      2.00000
    117     -16.7965      2.00000
    118     -16.7921      2.00000
    119     -16.7802      2.00000
    120     -16.7778      2.00000
    121     -16.7769      2.00000
    122     -16.7654      2.00000
    123     -16.7359      2.00000
    124     -16.7279      2.00000
    125     -16.7109      2.00000
    126     -16.7105      2.00000
    127     -16.6824      2.00000
    128     -16.6782      2.00000
    129     -16.6609      2.00000
    130     -16.6605      2.00000
    131     -16.6397      2.00000
    132     -16.6388      2.00000
    133     -16.6278      2.00000
    134     -16.6231      2.00000
    135     -16.6165      2.00000
    136     -16.6160      2.00000
    137     -16.6015      2.00000
    138     -16.5929      2.00000
    139     -15.5160      2.00000
    140     -15.4822      2.00000
    141     -15.4322      2.00000
    142     -15.4217      2.00000
    143     -15.4208      2.00000
    144     -15.4185      2.00000
    145     -15.3864      2.00000
    146     -15.3839      2.00000
    147     -15.3717      2.00000
    148     -15.3566      2.00000
    149     -15.3532      2.00000
    150     -15.3456      2.00000
    151     -15.3427      2.00000
    152     -15.3254      2.00000
    153     -15.3118      2.00000
    154     -15.3108      2.00000
    155     -15.3102      2.00000
    156     -15.2946      2.00000
    157     -15.2623      2.00000
    158     -15.2606      2.00000
    159     -15.2518      2.00000
    160     -15.2491      2.00000
    161     -15.2218      2.00000
    162     -15.2178      2.00000
    163     -15.2119      2.00000
    164     -15.2052      2.00000
    165     -15.1942      2.00000
    166     -15.1895      2.00000
    167     -15.1798      2.00000
    168     -15.1790      2.00000
    169     -15.1662      2.00000
    170     -15.1641      2.00000
    171     -15.1315      2.00000
    172     -15.1189      2.00000
    173     -15.1133      2.00000
    174     -15.1120      2.00000
    175     -15.1060      2.00000
    176     -15.0917      2.00000
    177     -15.0838      2.00000
    178     -15.0771      2.00000
    179     -15.0745      2.00000
    180     -15.0661      2.00000
    181     -15.0644      2.00000
    182     -15.0624      2.00000
    183     -15.0538      2.00000
    184     -15.0494      2.00000
    185     -15.0464      2.00000
    186     -15.0406      2.00000
    187     -15.0375      2.00000
    188     -15.0006      2.00000
    189     -14.9946      2.00000
    190     -14.9721      2.00000
    191     -14.9603      2.00000
    192     -14.9517      2.00000
    193     -14.9026      2.00000
    194     -14.7955      2.00000
    195     -14.7263      2.00000
    196     -14.7144      2.00000
    197     -14.6532      2.00000
    198     -14.6439      2.00000
    199      -5.1910      2.00000
    200      -5.1268      2.00000
    201      -5.0782      2.00000
    202      -5.0776      2.00000
    203      -5.0108      2.00000
    204      -5.0106      2.00000
    205      -4.9901      2.00000
    206      -4.9345      2.00000
    207      -4.9332      2.00000
    208      -4.9216      2.00000
    209      -4.9144      2.00000
    210      -4.9030      2.00000
    211      -4.8522      2.00000
    212      -4.8328      2.00000
    213      -4.8235      2.00000
    214      -4.7945      2.00000
    215      -4.7810      2.00000
    216      -4.7399      2.00000
    217      -3.3039      2.00000
    218      -3.2776      2.00000
    219      -3.2566      2.00000
    220      -3.2171      2.00000
    221      -3.2105      2.00000
    222      -3.2051      2.00000
    223      -3.1868      2.00000
    224      -3.0028      2.00000
    225      -2.9915      2.00000
    226      -2.9863      2.00000
    227      -2.9673      2.00000
    228      -2.9650      2.00000
    229      -2.9513      2.00000
    230      -2.9216      2.00000
    231      -2.8908      2.00000
    232      -2.8897      2.00000
    233      -2.8672      2.00000
    234      -2.8636      2.00000
    235      -2.8543      2.00000
    236      -2.8471      2.00000
    237      -2.8390      2.00000
    238      -2.8283      2.00000
    239      -2.8223      2.00000
    240      -2.7921      2.00000
    241      -2.7896      2.00000
    242      -2.7870      2.00000
    243      -2.7526      2.00000
    244      -2.6726      2.00000
    245      -2.6602      2.00000
    246      -2.6433      2.00000
    247      -2.6378      2.00000
    248      -2.6305      2.00000
    249      -2.6232      2.00000
    250      -2.6158      2.00000
    251      -2.5971      2.00000
    252      -2.5813      2.00000
    253      -2.5573      2.00000
    254      -2.5446      2.00000
    255      -2.4829      2.00000
    256      -2.4706      2.00000
    257      -2.4507      2.00000
    258      -2.4492      2.00000
    259      -2.4396      2.00000
    260      -2.4363      2.00000
    261      -2.4319      2.00000
    262      -2.4260      2.00000
    263      -2.4037      2.00000
    264      -2.3913      2.00000
    265      -2.3669      2.00000
    266      -2.3542      2.00000
    267      -2.3379      2.00000
    268      -2.3331      2.00000
    269      -2.3231      2.00000
    270      -2.3214      2.00000
    271      -2.2950      2.00000
    272      -2.2764      2.00000
    273      -2.2091      2.00000
    274      -2.1308      2.00000
    275      -1.8707      2.00000
    276      -1.7300      2.00000
    277      -1.0560      2.00000
    278      -0.9905      2.00000
    279      -0.9868      2.00000
    280      -0.9836      2.00000
    281      -0.9756      2.00000
    282      -0.9657      2.00000
    283      -0.9452      2.00000
    284      -0.8431      2.00000
    285      -0.8386      2.00000
    286      -0.8233      2.00000
    287      -0.8011      2.00000
    288      -0.7963      2.00000
    289      -0.7890      2.00000
    290      -0.7801      2.00000
    291      -0.7552      2.00000
    292      -0.6765      2.00000
    293      -0.6691      2.00000
    294      -0.6150      2.00000
    295      -0.6149      2.00000
    296      -0.5869      2.00000
    297      -0.5773      2.00000
    298      -0.5629      2.00000
    299      -0.5585      2.00000
    300      -0.5530      2.00000
    301      -0.5489      2.00000
    302      -0.5462      2.00000
    303      -0.5433      2.00000
    304      -0.4866      2.00000
    305      -0.4848      2.00000
    306      -0.4827      2.00000
    307      -0.4766      2.00000
    308      -0.4712      2.00000
    309      -0.4588      2.00000
    310      -0.4574      2.00000
    311      -0.4396      2.00000
    312      -0.4266      2.00000
    313      -0.4209      2.00000
    314      -0.3960      2.00000
    315      -0.3931      2.00000
    316      -0.3578      2.00000
    317      -0.3460      2.00000
    318      -0.3274      2.00000
    319      -0.3185      2.00000
    320      -0.3180      2.00000
    321      -0.3143      2.00000
    322      -0.2956      2.00000
    323      -0.2754      2.00000
    324      -0.2538      2.00000
    325      -0.2472      2.00000
    326      -0.2458      2.00000
    327      -0.2135      2.00000
    328      -0.1952      2.00000
    329      -0.1923      2.00000
    330      -0.1490      2.00000
    331      -0.1026      2.00000
    332      -0.0972      2.00000
    333      -0.0493      2.00000
    334      -0.0460      2.00000
    335      -0.0460      2.00000
    336      -0.0433      2.00000
    337       0.0324      2.00000
    338       0.0512      2.00000
    339       0.0630      2.00000
    340       0.0905      2.00000
    341       0.0993      2.00000
    342       0.1140      2.00000
    343       0.1428      2.00000
    344       0.1512      2.00000
    345       0.1672      2.00000
    346       0.1716      2.00000
    347       0.1779      2.00000
    348       0.1803      2.00000
    349       0.2073      2.00000
    350       0.2148      2.00000
    351       0.2333      2.00000
    352       0.2351      2.00000
    353       0.2785      2.00000
    354       0.2971      2.00000
    355       0.3194      2.00000
    356       0.3332      2.00000
    357       0.3420      2.00000
    358       0.4253      2.00000
    359       0.4358      2.00000
    360       0.4439      2.00000
    361       0.4744      2.00000
    362       0.4902      2.00000
    363       0.5020      2.00000
    364       0.5048      2.00000
    365       0.5272      2.00000
    366       0.5667      2.00000
    367       0.8389      2.00000
    368       0.8739      2.00000
    369       0.9153      2.00000
    370       0.9211      2.00000
    371       0.9377      2.00000
    372       0.9675      2.00000
    373       0.9942      2.00000
    374       1.0215      2.00000
    375       1.0695      2.00000
    376       1.0718      2.00000
    377       1.0898      2.00000
    378       1.1042      2.00000
    379       1.1279      2.00000
    380       1.1368      2.00000
    381       1.1535      2.00000
    382       1.1589      2.00000
    383       1.1756      2.00000
    384       1.1929      2.00000
    385       1.2113      2.00000
    386       1.2117      2.00000
    387       1.2153      2.00000
    388       1.2187      2.00000
    389       1.2525      2.00000
    390       1.2585      2.00000
    391       1.2697      2.00000
    392       1.2726      2.00000
    393       1.2851      2.00000
    394       1.3085      2.00000
    395       1.3125      2.00000
    396       1.3240      2.00000
    397       1.3370      2.00000
    398       1.3415      2.00000
    399       1.3512      2.00000
    400       1.3673      2.00000
    401       1.3773      2.00000
    402       1.3930      2.00000
    403       1.4063      2.00000
    404       1.4170      2.00000
    405       1.4335      2.00000
    406       1.4458      2.00000
    407       1.4652      2.00000
    408       1.4752      2.00000
    409       1.4796      2.00000
    410       1.4912      2.00000
    411       1.5094      2.00000
    412       1.5101      2.00000
    413       1.5460      2.00000
    414       1.5535      2.00000
    415       1.5561      2.00000
    416       1.5613      2.00000
    417       1.5655      2.00000
    418       1.5778      2.00000
    419       1.5796      2.00000
    420       1.6008      2.00000
    421       1.6095      2.00000
    422       1.6342      2.00000
    423       1.6398      2.00000
    424       1.6737      2.00000
    425       1.6770      2.00000
    426       1.7412      2.00000
    427       1.7652      2.00000
    428       1.7753      2.00000
    429       1.7939      2.00000
    430       1.8011      2.00000
    431       1.8103      2.00000
    432       1.8180      2.00000
    433       7.6400      0.00000
    434       8.1057      0.00000
    435       8.1248      0.00000
    436       8.1933      0.00000
    437       8.1942      0.00000
    438       8.4091      0.00000
    439       8.4455      0.00000
    440       8.4561      0.00000
    441       8.4616      0.00000
    442       8.4875      0.00000
    443       8.5136      0.00000
    444       8.5606      0.00000
    445       8.5639      0.00000
    446       8.6029      0.00000
    447       8.6385      0.00000
    448       8.6656      0.00000
    449       8.6987      0.00000
    450       8.7527      0.00000
    451       8.7638      0.00000
    452       8.7667      0.00000
    453       8.8105      0.00000
    454       8.8494      0.00000
    455       8.8748      0.00000
    456       8.8801      0.00000
    457       8.8837      0.00000
    458       8.8894      0.00000
    459       8.9197      0.00000
    460       8.9206      0.00000
    461       8.9441      0.00000
    462       8.9794      0.00000
    463       8.9914      0.00000
    464       8.9967      0.00000
    465       9.0199      0.00000
    466       9.0602      0.00000
    467       9.0888      0.00000
    468       9.0937      0.00000
    469       9.1292      0.00000
    470       9.1327      0.00000
    471       9.1424      0.00000
    472       9.1528      0.00000
    473       9.1586      0.00000
    474       9.1905      0.00000
    475       9.2191      0.00000
    476       9.2336      0.00000
    477       9.2374      0.00000
    478       9.2546      0.00000
    479       9.2585      0.00000
    480       9.2748      0.00000
    481       9.3133      0.00000
    482       9.3235      0.00000
    483       9.3311      0.00000
    484       9.3576      0.00000
    485       9.3629      0.00000
    486       9.3703      0.00000
    487       9.3719      0.00000
    488       9.3774      0.00000
    489       9.3808      0.00000
    490       9.4006      0.00000
    491       9.4054      0.00000
    492       9.4056      0.00000
    493       9.4249      0.00000
    494       9.4318      0.00000
    495       9.4358      0.00000
    496       9.4479      0.00000
    497       9.4566      0.00000
    498       9.4614      0.00000
    499       9.4664      0.00000
    500       9.4843      0.00000
    501       9.4852      0.00000
    502       9.5086      0.00000
    503       9.5282      0.00000
    504       9.5388      0.00000
    505       9.5754      0.00000
    506       9.5769      0.00000
    507       9.5925      0.00000
    508       9.5984      0.00000
    509       9.6450      0.00000
    510       9.6513      0.00000
    511       9.6622      0.00000
    512       9.6803      0.00000
    513       9.7011      0.00000
    514       9.7054      0.00000
    515       9.7452      0.00000
    516       9.7530      0.00000
    517       9.7661      0.00000
    518       9.7878      0.00000
    519       9.8021      0.00000
    520       9.8450      0.00000
    521       9.8480      0.00000
    522       9.8703      0.00000

 k-point     3 :       0.0000    0.5000    0.0000
  band No.  band energies     occupation 
      1     -36.0529      2.00000
      2     -36.0529      2.00000
      3     -36.0182      2.00000
      4     -36.0179      2.00000
      5     -35.9983      2.00000
      6     -35.9982      2.00000
      7     -35.9827      2.00000
      8     -35.9827      2.00000
      9     -35.9582      2.00000
     10     -35.9581      2.00000
     11     -35.9113      2.00000
     12     -35.9110      2.00000
     13     -35.8337      2.00000
     14     -35.8332      2.00000
     15     -35.7880      2.00000
     16     -35.7876      2.00000
     17     -35.7527      2.00000
     18     -35.7527      2.00000
     19     -35.7443      2.00000
     20     -35.7442      2.00000
     21     -35.7414      2.00000
     22     -35.7413      2.00000
     23     -35.7341      2.00000
     24     -35.7340      2.00000
     25     -35.7210      2.00000
     26     -35.7203      2.00000
     27     -35.7121      2.00000
     28     -35.7121      2.00000
     29     -35.7081      2.00000
     30     -35.7073      2.00000
     31     -18.3222      2.00000
     32     -18.3088      2.00000
     33     -18.2976      2.00000
     34     -18.2970      2.00000
     35     -18.2825      2.00000
     36     -18.2760      2.00000
     37     -18.2637      2.00000
     38     -18.2427      2.00000
     39     -18.2345      2.00000
     40     -18.2096      2.00000
     41     -18.2063      2.00000
     42     -18.2038      2.00000
     43     -18.1598      2.00000
     44     -18.1557      2.00000
     45     -18.1356      2.00000
     46     -18.1327      2.00000
     47     -18.1162      2.00000
     48     -18.0347      2.00000
     49     -17.4122      2.00000
     50     -17.3966      2.00000
     51     -17.3718      2.00000
     52     -17.3633      2.00000
     53     -17.3496      2.00000
     54     -17.3468      2.00000
     55     -17.2643      2.00000
     56     -17.2492      2.00000
     57     -17.2390      2.00000
     58     -17.2381      2.00000
     59     -17.2219      2.00000
     60     -17.2117      2.00000
     61     -17.2116      2.00000
     62     -17.2019      2.00000
     63     -17.1888      2.00000
     64     -17.1886      2.00000
     65     -17.1802      2.00000
     66     -17.1612      2.00000
     67     -17.1503      2.00000
     68     -17.1471      2.00000
     69     -17.1381      2.00000
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    144     -15.4125      2.00000
    145     -15.3868      2.00000
    146     -15.3854      2.00000
    147     -15.3725      2.00000
    148     -15.3597      2.00000
    149     -15.3478      2.00000
    150     -15.3445      2.00000
    151     -15.3409      2.00000
    152     -15.3126      2.00000
    153     -15.3112      2.00000
    154     -15.3060      2.00000
    155     -15.3028      2.00000
    156     -15.2997      2.00000
    157     -15.2675      2.00000
    158     -15.2591      2.00000
    159     -15.2507      2.00000
    160     -15.2466      2.00000
    161     -15.2164      2.00000
    162     -15.2145      2.00000
    163     -15.2125      2.00000
    164     -15.2101      2.00000
    165     -15.1956      2.00000
    166     -15.1885      2.00000
    167     -15.1796      2.00000
    168     -15.1775      2.00000
    169     -15.1666      2.00000
    170     -15.1611      2.00000
    171     -15.1293      2.00000
    172     -15.1242      2.00000
    173     -15.1151      2.00000
    174     -15.1085      2.00000
    175     -15.1068      2.00000
    176     -15.1004      2.00000
    177     -15.0875      2.00000
    178     -15.0870      2.00000
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    180     -15.0667      2.00000
    181     -15.0641      2.00000
    182     -15.0589      2.00000
    183     -15.0506      2.00000
    184     -15.0465      2.00000
    185     -15.0454      2.00000
    186     -15.0369      2.00000
    187     -15.0368      2.00000
    188     -15.0006      2.00000
    189     -14.9991      2.00000
    190     -14.9755      2.00000
    191     -14.9597      2.00000
    192     -14.9485      2.00000
    193     -14.9039      2.00000
    194     -14.7946      2.00000
    195     -14.7265      2.00000
    196     -14.7144      2.00000
    197     -14.6532      2.00000
    198     -14.6438      2.00000
    199      -5.1939      2.00000
    200      -5.1264      2.00000
    201      -5.0886      2.00000
    202      -5.0744      2.00000
    203      -5.0079      2.00000
    204      -5.0046      2.00000
    205      -4.9963      2.00000
    206      -4.9281      2.00000
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    208      -4.9203      2.00000
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    210      -4.9015      2.00000
    211      -4.8630      2.00000
    212      -4.8394      2.00000
    213      -4.8281      2.00000
    214      -4.7933      2.00000
    215      -4.7806      2.00000
    216      -4.7388      2.00000
    217      -3.3153      2.00000
    218      -3.3107      2.00000
    219      -3.2403      2.00000
    220      -3.2250      2.00000
    221      -3.2015      2.00000
    222      -3.1926      2.00000
    223      -3.1807      2.00000
    224      -2.9944      2.00000
    225      -2.9893      2.00000
    226      -2.9809      2.00000
    227      -2.9667      2.00000
    228      -2.9564      2.00000
    229      -2.9532      2.00000
    230      -2.9128      2.00000
    231      -2.8964      2.00000
    232      -2.8918      2.00000
    233      -2.8757      2.00000
    234      -2.8662      2.00000
    235      -2.8532      2.00000
    236      -2.8482      2.00000
    237      -2.8453      2.00000
    238      -2.8234      2.00000
    239      -2.8185      2.00000
    240      -2.8078      2.00000
    241      -2.7908      2.00000
    242      -2.7858      2.00000
    243      -2.7507      2.00000
    244      -2.6714      2.00000
    245      -2.6577      2.00000
    246      -2.6508      2.00000
    247      -2.6321      2.00000
    248      -2.6197      2.00000
    249      -2.6141      2.00000
    250      -2.6092      2.00000
    251      -2.5887      2.00000
    252      -2.5789      2.00000
    253      -2.5630      2.00000
    254      -2.5399      2.00000
    255      -2.4950      2.00000
    256      -2.4762      2.00000
    257      -2.4612      2.00000
    258      -2.4509      2.00000
    259      -2.4508      2.00000
    260      -2.4330      2.00000
    261      -2.4224      2.00000
    262      -2.4176      2.00000
    263      -2.4115      2.00000
    264      -2.3745      2.00000
    265      -2.3735      2.00000
    266      -2.3441      2.00000
    267      -2.3423      2.00000
    268      -2.3326      2.00000
    269      -2.3308      2.00000
    270      -2.3219      2.00000
    271      -2.2802      2.00000
    272      -2.2761      2.00000
    273      -2.2070      2.00000
    274      -2.1497      2.00000
    275      -1.8695      2.00000
    276      -1.7319      2.00000
    277      -1.0647      2.00000
    278      -1.0018      2.00000
    279      -1.0007      2.00000
    280      -0.9812      2.00000
    281      -0.9805      2.00000
    282      -0.9696      2.00000
    283      -0.9540      2.00000
    284      -0.8418      2.00000
    285      -0.8386      2.00000
    286      -0.8163      2.00000
    287      -0.7992      2.00000
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    291      -0.7488      2.00000
    292      -0.6855      2.00000
    293      -0.6756      2.00000
    294      -0.6187      2.00000
    295      -0.6156      2.00000
    296      -0.5937      2.00000
    297      -0.5811      2.00000
    298      -0.5773      2.00000
    299      -0.5646      2.00000
    300      -0.5522      2.00000
    301      -0.5486      2.00000
    302      -0.5362      2.00000
    303      -0.5271      2.00000
    304      -0.4894      2.00000
    305      -0.4855      2.00000
    306      -0.4850      2.00000
    307      -0.4726      2.00000
    308      -0.4645      2.00000
    309      -0.4572      2.00000
    310      -0.4546      2.00000
    311      -0.4308      2.00000
    312      -0.4239      2.00000
    313      -0.4144      2.00000
    314      -0.3985      2.00000
    315      -0.3965      2.00000
    316      -0.3481      2.00000
    317      -0.3438      2.00000
    318      -0.3349      2.00000
    319      -0.3203      2.00000
    320      -0.3161      2.00000
    321      -0.3059      2.00000
    322      -0.2946      2.00000
    323      -0.2851      2.00000
    324      -0.2522      2.00000
    325      -0.2501      2.00000
    326      -0.2415      2.00000
    327      -0.2103      2.00000
    328      -0.1989      2.00000
    329      -0.1959      2.00000
    330      -0.1560      2.00000
    331      -0.1037      2.00000
    332      -0.0931      2.00000
    333      -0.0474      2.00000
    334      -0.0473      2.00000
    335      -0.0433      2.00000
    336      -0.0298      2.00000
    337       0.0244      2.00000
    338       0.0466      2.00000
    339       0.0618      2.00000
    340       0.0923      2.00000
    341       0.1125      2.00000
    342       0.1180      2.00000
    343       0.1522      2.00000
    344       0.1538      2.00000
    345       0.1627      2.00000
    346       0.1684      2.00000
    347       0.1737      2.00000
    348       0.1897      2.00000
    349       0.2099      2.00000
    350       0.2234      2.00000
    351       0.2246      2.00000
    352       0.2297      2.00000
    353       0.2697      2.00000
    354       0.3069      2.00000
    355       0.3108      2.00000
    356       0.3374      2.00000
    357       0.3399      2.00000
    358       0.4174      2.00000
    359       0.4353      2.00000
    360       0.4542      2.00000
    361       0.4748      2.00000
    362       0.4984      2.00000
    363       0.5055      2.00000
    364       0.5100      2.00000
    365       0.5197      2.00000
    366       0.5627      2.00000
    367       0.8301      2.00000
    368       0.8714      2.00000
    369       0.9188      2.00000
    370       0.9272      2.00000
    371       0.9398      2.00000
    372       0.9598      2.00000
    373       0.9905      2.00000
    374       1.0330      2.00000
    375       1.0673      2.00000
    376       1.0707      2.00000
    377       1.0942      2.00000
    378       1.1017      2.00000
    379       1.1407      2.00000
    380       1.1468      2.00000
    381       1.1512      2.00000
    382       1.1633      2.00000
    383       1.1768      2.00000
    384       1.1838      2.00000
    385       1.1926      2.00000
    386       1.2158      2.00000
    387       1.2273      2.00000
    388       1.2287      2.00000
    389       1.2378      2.00000
    390       1.2439      2.00000
    391       1.2579      2.00000
    392       1.2647      2.00000
    393       1.2934      2.00000
    394       1.2946      2.00000
    395       1.3098      2.00000
    396       1.3157      2.00000
    397       1.3304      2.00000
    398       1.3441      2.00000
    399       1.3467      2.00000
    400       1.3663      2.00000
    401       1.3714      2.00000
    402       1.3898      2.00000
    403       1.4046      2.00000
    404       1.4167      2.00000
    405       1.4354      2.00000
    406       1.4434      2.00000
    407       1.4727      2.00000
    408       1.4753      2.00000
    409       1.4832      2.00000
    410       1.4841      2.00000
    411       1.5074      2.00000
    412       1.5208      2.00000
    413       1.5490      2.00000
    414       1.5501      2.00000
    415       1.5520      2.00000
    416       1.5677      2.00000
    417       1.5701      2.00000
    418       1.5842      2.00000
    419       1.5991      2.00000
    420       1.6023      2.00000
    421       1.6120      2.00000
    422       1.6345      2.00000
    423       1.6389      2.00000
    424       1.6585      2.00000
    425       1.6639      2.00000
    426       1.7400      2.00000
    427       1.7704      2.00000
    428       1.7833      2.00000
    429       1.7991      2.00000
    430       1.7999      2.00000
    431       1.8054      2.00000
    432       1.8199      2.00000
    433       7.6389      0.00000
    434       8.1103      0.00000
    435       8.1459      0.00000
    436       8.1766      0.00000
    437       8.1912      0.00000
    438       8.4166      0.00000
    439       8.4397      0.00000
    440       8.4510      0.00000
    441       8.4672      0.00000
    442       8.4812      0.00000
    443       8.5230      0.00000
    444       8.5505      0.00000
    445       8.5553      0.00000
    446       8.6021      0.00000
    447       8.6326      0.00000
    448       8.6509      0.00000
    449       8.6674      0.00000
    450       8.7604      0.00000
    451       8.7737      0.00000
    452       8.7931      0.00000
    453       8.8283      0.00000
    454       8.8482      0.00000
    455       8.8723      0.00000
    456       8.8751      0.00000
    457       8.8954      0.00000
    458       8.9045      0.00000
    459       8.9224      0.00000
    460       8.9232      0.00000
    461       8.9387      0.00000
    462       8.9731      0.00000
    463       8.9768      0.00000
    464       8.9871      0.00000
    465       9.0245      0.00000
    466       9.0777      0.00000
    467       9.0801      0.00000
    468       9.0937      0.00000
    469       9.1260      0.00000
    470       9.1447      0.00000
    471       9.1459      0.00000
    472       9.1616      0.00000
    473       9.1641      0.00000
    474       9.1773      0.00000
    475       9.2141      0.00000
    476       9.2310      0.00000
    477       9.2335      0.00000
    478       9.2460      0.00000
    479       9.2575      0.00000
    480       9.2748      0.00000
    481       9.2995      0.00000
    482       9.3217      0.00000
    483       9.3248      0.00000
    484       9.3492      0.00000
    485       9.3566      0.00000
    486       9.3586      0.00000
    487       9.3689      0.00000
    488       9.3841      0.00000
    489       9.3913      0.00000
    490       9.4036      0.00000
    491       9.4041      0.00000
    492       9.4099      0.00000
    493       9.4295      0.00000
    494       9.4418      0.00000
    495       9.4419      0.00000
    496       9.4455      0.00000
    497       9.4629      0.00000
    498       9.4723      0.00000
    499       9.4831      0.00000
    500       9.4858      0.00000
    501       9.4914      0.00000
    502       9.4997      0.00000
    503       9.5141      0.00000
    504       9.5493      0.00000
    505       9.5591      0.00000
    506       9.5773      0.00000
    507       9.5849      0.00000
    508       9.6142      0.00000
    509       9.6398      0.00000
    510       9.6522      0.00000
    511       9.6741      0.00000
    512       9.6915      0.00000
    513       9.7053      0.00000
    514       9.7073      0.00000
    515       9.7418      0.00000
    516       9.7499      0.00000
    517       9.7571      0.00000
    518       9.7892      0.00000
    519       9.8135      0.00000
    520       9.8397      0.00000
    521       9.8410      0.00000
    522       9.8720      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
 12.376 -15.075   0.024  -0.065  -0.043  -0.031   0.082   0.054
-15.075  18.381  -0.031   0.083   0.055   0.039  -0.104  -0.069
  0.024  -0.031  -8.568   0.026   0.020  10.310  -0.035  -0.027
 -0.065   0.083   0.026  -8.643  -0.054  -0.035  10.410   0.072
 -0.043   0.055   0.020  -0.054  -8.599  -0.027   0.072  10.352
 -0.031   0.039  10.310  -0.035  -0.027 -12.257   0.048   0.037
  0.082  -0.104  -0.035  10.410   0.072   0.048 -12.391  -0.096
  0.054  -0.069  -0.027   0.072  10.352   0.037  -0.096 -12.313
 total augmentation occupancy for first ion, spin component:           1
  2.915   0.520  -0.091   0.246   0.166  -0.039   0.108   0.073
  0.520   0.137  -0.086   0.231   0.154  -0.021   0.060   0.040
 -0.091  -0.086   2.209  -0.039  -0.044   0.263  -0.037  -0.031
  0.246   0.231  -0.039   2.372   0.111  -0.037   0.375   0.080
  0.166   0.154  -0.044   0.111   2.260  -0.031   0.080   0.306
 -0.039  -0.021   0.263  -0.037  -0.031   0.036  -0.011  -0.009
  0.108   0.060  -0.037   0.375   0.080  -0.011   0.069   0.024
  0.073   0.040  -0.031   0.080   0.306  -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    0.44: real time    0.44
    STRESS:  cpu time    1.33: real time    1.34
    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  3158.96112  3158.96112  3158.96112
  Ewald  -16829.45963-16859.21906-15852.76838    16.96509    19.63423   -58.78043
  Hartree  5624.53494  5606.20128  6060.09071     8.20628     9.56438   -12.62787
  E(xc)   -4053.15124 -4053.27794 -4048.54459     0.05763     0.00243    -0.26448
  Local   -2056.80891 -2014.08518 -3389.29947   -24.10836   -29.78860    54.51876
  n-local -2180.19445 -2181.03335 -2195.66268    -0.12249     0.50258     0.24253
  augment  1163.93581  1164.38593  1164.11626    -0.01963     0.00397     1.03910
  Kinetic 15125.26501 15134.37630 15057.32067    -0.40967    -0.15024    16.45215
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total     -46.91735   -43.69089   -45.78636     0.56886    -0.23124     0.57976
  in kB     -45.87921   -42.72414   -44.77325     0.55627    -0.22613     0.56693
  external pressure =      -44.46 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
 -----------------------------------------------------------------------------------------------
   0.865E+02 -.412E-02 0.101E+03   -.104E+03 0.996E+01 -.127E+03   0.176E+02 -.995E+01 0.265E+02   -.499E-03 -.175E-03 -.312E-03
   0.838E+02 -.253E+01 0.919E+02   -.991E+02 0.138E+02 -.120E+03   0.153E+02 -.113E+02 0.276E+02   -.864E-04 -.187E-03 -.161E-03
   0.933E+02 0.608E+01 0.112E+03   -.111E+03 0.308E+01 -.139E+03   0.178E+02 -.916E+01 0.270E+02   -.753E-03 -.284E-03 0.229E-04
   -.933E+02 -.608E+01 -.112E+03   0.111E+03 -.308E+01 0.139E+03   -.177E+02 0.917E+01 -.270E+02   0.715E-03 0.222E-03 -.902E-04
   -.838E+02 0.254E+01 -.919E+02   0.991E+02 -.138E+02 0.120E+03   -.153E+02 0.113E+02 -.276E+02   0.276E-04 0.148E-03 0.127E-03
   -.865E+02 0.245E-01 -.101E+03   0.104E+03 -.997E+01 0.127E+03   -.176E+02 0.995E+01 -.265E+02   0.464E-03 0.135E-03 0.287E-03
   -.447E+02 0.745E+02 0.999E+02   0.445E+02 -.939E+02 -.127E+03   0.218E+00 0.194E+02 0.276E+02   -.455E-03 0.517E-03 -.341E-04
   -.403E+02 0.750E+02 0.929E+02   0.386E+02 -.942E+02 -.121E+03   0.166E+01 0.192E+02 0.276E+02   0.102E-04 0.399E-04 -.237E-04
   -.511E+02 0.782E+02 0.111E+03   0.521E+02 -.981E+02 -.137E+03   -.107E+01 0.199E+02 0.269E+02   -.425E-03 0.224E-03 -.801E-04
   0.511E+02 -.782E+02 -.111E+03   -.521E+02 0.981E+02 0.137E+03   0.107E+01 -.199E+02 -.269E+02   0.496E-03 -.248E-03 -.123E-04
   0.403E+02 -.749E+02 -.929E+02   -.386E+02 0.942E+02 0.121E+03   -.165E+01 -.192E+02 -.276E+02   0.642E-04 -.575E-04 -.209E-04
   0.447E+02 -.745E+02 -.999E+02   -.445E+02 0.939E+02 0.128E+03   -.220E+00 -.194E+02 -.276E+02   0.516E-03 -.539E-03 -.117E-04
   -.429E+02 -.770E+02 0.991E+02   0.601E+02 0.863E+02 -.127E+03   -.172E+02 -.931E+01 0.275E+02   -.514E-05 -.908E-04 0.148E-03
   -.428E+02 -.720E+02 0.930E+02   0.600E+02 0.798E+02 -.121E+03   -.172E+02 -.777E+01 0.278E+02   0.117E-03 0.261E-04 -.345E-04
   -.416E+02 -.847E+02 0.111E+03   0.585E+02 0.951E+02 -.138E+03   -.169E+02 -.104E+02 0.270E+02   -.243E-04 -.164E-03 0.353E-04
   0.416E+02 0.847E+02 -.111E+03   -.585E+02 -.951E+02 0.138E+03   0.169E+02 0.104E+02 -.270E+02   0.302E-05 0.230E-03 -.930E-04
   0.428E+02 0.720E+02 -.930E+02   -.600E+02 -.798E+02 0.121E+03   0.172E+02 0.777E+01 -.278E+02   -.135E-03 0.348E-04 -.110E-05
   0.429E+02 0.770E+02 -.991E+02   -.602E+02 -.863E+02 0.127E+03   0.172E+02 0.931E+01 -.275E+02   0.739E-05 0.146E-03 -.212E-03
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   0.592E-01 -.882E-01 0.707E+02   -.844E-01 0.948E-01 -.786E+02   0.239E-01 -.452E-02 0.789E+01   0.824E-05 0.861E-06 -.236E-05
   0.102E+01 0.304E+00 -.722E+02   -.119E+01 -.353E+00 0.800E+02   0.158E+00 0.523E-01 -.785E+01   -.318E-04 -.164E-05 -.869E-04
 -----------------------------------------------------------------------------------------------
   0.347E-01 -.477E-02 0.164E-01   -.326E-12 0.332E-12 -.114E-12   -.352E-01 0.455E-02 -.164E-01   0.120E-04 -.135E-03 -.141E-03
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      2.82184      0.69841      0.50019        -0.000955     -0.000876      0.002427
      2.95481      0.74761      7.35438        -0.003937     -0.000399     -0.001977
      2.82335      0.67621     14.31456        -0.003474     -0.002939      0.005970
      1.95410      7.59603      6.42006         0.002903      0.003666     -0.006520
      1.82293      7.52494     13.38014         0.003383      0.000446      0.001431
      1.95588      7.57417     20.23425         0.000834      0.000779     -0.002138
      7.51346      2.14227      0.46219         0.002056      0.010874     -0.000141
      7.44220      2.17035      7.36730         0.001856      0.001454     -0.003262
      7.56362      2.12277     14.31740         0.000481      0.001480     -0.005195
     -2.78613      6.14973      6.41717        -0.000388     -0.001843      0.005079
     -2.66463      6.10208     13.36729        -0.001792     -0.001977      0.002080
     -2.73600      6.13015     20.27239        -0.002109     -0.010522      0.000715
      3.94512      5.40925      0.45044         0.004181     -0.003271     -0.000133
      3.94187      5.34384      7.36097         0.003570      0.002704     -0.003724
      3.94093      5.45083     14.29541        -0.000235      0.002284     -0.001866
      0.83666      2.82159      6.43909         0.000471     -0.002608      0.001895
      0.83571      2.92849     13.37357        -0.003395     -0.002694      0.003940
      0.83230      2.86310     20.28412        -0.004488      0.003180      0.000250
      1.87428      7.55105      3.91503        -0.004590      0.006651     -0.015746
      1.99041      7.62711     10.88737        -0.009709     -0.005554     -0.004456
      1.85140      7.53776     17.73025         0.014369      0.006506     -0.010228
      2.92586      0.73453      3.00423        -0.014237     -0.006418      0.010312
      2.78724      0.64537      9.84713         0.009387      0.005212      0.004631
      2.90326      0.72140     16.81958         0.004408     -0.006053      0.016447
     -2.68096      6.10881      3.91980         0.000587      0.010007      0.005874
     -2.77833      6.16340     10.86766        -0.003807      0.006823      0.006304
     -2.77279      6.17234     17.76806         0.000461      0.000813      0.009339
      7.55012      2.10022      2.96655        -0.000574     -0.000939     -0.009044
      7.55612      2.10899      9.86689         0.003563     -0.006809     -0.006506
      7.45843      2.16362     16.81477        -0.000800     -0.010738     -0.005238
      0.82411      2.88907      3.93944         0.001912     -0.006163     -0.006808
      0.82104      2.75169     10.87793         0.007234     -0.001656      0.001416
      0.83475      2.77661     17.78188        -0.000916     -0.001029     -0.002940
      3.94269      5.49567      2.95269         0.001390      0.001109      0.003203
      3.95659      5.52077      9.85658        -0.007063      0.001834     -0.000751
      3.95342      5.38331     16.79505        -0.001530      0.006248      0.007341
     -0.85671      4.03513      1.73613         0.003795     -0.006237     -0.005241
     -0.83987      4.02082      8.62568        -0.000995     -0.001473      0.005278
     -0.84739      4.04193     15.57670        -0.004955     -0.004218     -0.003853
      5.62494      4.23047      5.15790         0.004835      0.003793      0.004013
      5.61753      4.25162     12.10881         0.000193      0.000876     -0.005089
      5.63403      4.23742     18.99844        -0.004353      0.005617      0.005223
      1.70293      5.51085      1.71139         0.006682     -0.009697     -0.003730
      1.71262      5.53751      8.63430         0.001972     -0.002169     -0.008475
      1.70690      5.50448     15.55114         0.008049     -0.001292      0.001491
      3.07068      2.76798      5.18334        -0.007186      0.000788     -0.001371
      3.06497      2.73479     12.10027        -0.001158      0.002057      0.008515
      3.07448      2.76165     19.02319        -0.006221      0.009602      0.003494
     -0.88531      6.99013      1.73267         0.008636     -0.018614      0.009676
     -0.87051      6.98344      8.61118        -0.003669      0.004881      0.001549
     -0.85712      6.99810     15.55693         0.000052     -0.000827      0.005629
      5.63474      1.27437      5.17772        -0.000197      0.001648     -0.005560
      5.64820      1.28902     12.12331         0.003391     -0.004407     -0.001367
      5.66282      1.28231     19.00181        -0.008935      0.019787     -0.009750
      5.03291      1.01222      1.67460         0.001558     -0.007638     -0.005575
      5.02785      1.01666      8.72911         0.003975      0.000243     -0.005691
      5.01559      1.04269     15.51136        -0.002304     -0.002054     -0.013517
     -0.23809      7.22982      5.22313         0.001666      0.002126      0.013591
     -0.25016      7.25576     12.00547        -0.004001      0.000193      0.005783
     -0.25544      7.26026     19.06018        -0.001524      0.007676      0.005689
      6.14426      3.80274      1.75369        -0.000807     -0.000936      0.010281
      6.15164      3.85186      8.69886        -0.001135     -0.003164      0.011135
      6.14734      3.84231     15.50480        -0.002504     -0.001092      0.007536
     -1.36978      4.43018      5.22981         0.001702      0.001181     -0.007442
     -1.37393      4.42056     12.03583         0.000485      0.003380     -0.011346
     -1.36691      4.46971     18.98075        -0.000079      0.001600     -0.010127
      3.17686      3.41331      1.75619        -0.010927     -0.005112      0.005320
      3.14481      3.40714      8.73171        -0.002940     -0.000976     -0.004741
      3.15474      3.38930     15.51637        -0.005291      0.003255      0.005566
      1.62274      4.88312      5.21811         0.005809     -0.003662     -0.005716
      1.63283      4.86526     12.00292         0.003091      0.000001      0.004605
      1.60042      4.85907     18.97835         0.011092      0.004530     -0.005286
      0.05906      0.00260      1.61809        -0.006837      0.006166     -0.004964
      9.55052      0.00266      8.26614         0.006296     -0.000699      0.003107
     -4.79068      8.26705     15.79388         0.007384      0.004143     -0.003230
      0.01602      0.00538      4.94075        -0.007637     -0.004102      0.004250
     -4.77286      8.26973     12.46834        -0.006192      0.000896     -0.003825
     -0.05796     -0.00260     19.11652         0.007233     -0.006300      0.004192
      1.20717      2.14074      1.77785         0.007430     -0.012475      0.005661
      1.18607      2.04309      8.64943         0.001802     -0.001923      0.001787
      1.18408      2.07423     15.54564         0.006906     -0.007208     -0.002995
      3.59343      6.19816      5.18894        -0.007156      0.007205      0.002867
      3.59159      6.22935     12.08509        -0.002066      0.001998     -0.001807
      3.57026      6.13140     18.95662        -0.007544      0.012543     -0.005463
      7.19221     -0.00977      1.72849        -0.010203     -0.004217     -0.010253
      7.19139      0.00474      8.65101        -0.004674     -0.002258     -0.007642
      7.14576      0.00597     15.53964        -0.008434     -0.009110      0.008294
      2.40779     -0.00593      5.19494         0.008349      0.008966     -0.008445
     -2.41372      8.26769     12.08354         0.004484      0.002121      0.007621
      2.36113      0.00981     19.00620         0.010339      0.004197      0.010308
     -3.56122      6.14754      1.76059        -0.001092      0.013158     -0.001165
      5.95437      6.22927      8.64195        -0.000129      0.002323      0.010305
     -3.58061      6.20202     15.53674        -0.000356      0.005783     -0.008342
     -1.19407      2.07050      5.19781         0.000575     -0.005717      0.008257
     -1.17675      2.04312     12.09263         0.000080     -0.002208     -0.010544
     -1.21358      2.12503     18.97392         0.001026     -0.013261      0.001527
      0.00988      5.50482      6.92835         0.001144      0.001937      0.000458
      0.00702      5.51377     13.81214        -0.001339     -0.000644     -0.000988
     -0.01237      5.50927      0.01231         0.002162      0.000519      0.001017
      4.77058      2.75862      6.92246         0.001316      0.000785      0.001111
      4.76782      2.76764     13.80619        -0.001214     -0.001919     -0.000714
      4.78966      2.76308     20.72224        -0.001985     -0.000543     -0.000676
      4.76655      2.71016      3.47019        -0.011585     -0.008947      0.008238
      4.79272      2.76278     10.40363        -0.004401     -0.011425      0.001392
      4.78363      2.74706     17.27297        -0.012542     -0.002661     -0.003862
     -0.00620      5.52540      3.46154         0.012590      0.002513      0.004030
     -0.01511      5.50961     10.33094         0.004457      0.011355     -0.001322
      0.01097      5.56236     17.26442         0.011598      0.009230     -0.008724
      3.66803      0.25092      1.72593         0.002662      0.006615     -0.011119
      3.67316      0.24450      8.63630        -0.000494     -0.008861      0.002876
      3.66563      0.25473     15.54976         0.007802     -0.009950     -0.000092
      1.11187      8.01774      5.18485        -0.006178      0.007905     -0.000047
      1.10451      8.02797     12.09822         0.000646      0.007862     -0.002581
      1.10944      8.02154     19.00862        -0.002561     -0.007846      0.010844
      7.50802      3.03889      1.72932        -0.001619     -0.001454     -0.004095
      7.49619      3.05881      8.63882         0.001346      0.003178      0.007107
      7.50222      3.06575     15.55014        -0.001924     -0.002886      0.004319
     -2.72471      5.20668      5.18446         0.003647      0.004269     -0.005155
     -2.71852      5.21359     12.09574         0.000117     -0.001726     -0.005938
     -2.73069      5.23361     19.00524         0.003145      0.001270      0.003102
      3.15836      4.97600      1.71704         0.016375      0.003171     -0.005830
      3.15548      4.96722      8.64557         0.000898      0.000668     -0.000586
      3.15229      4.95103     15.53667         0.001156     -0.000497      0.003614
      1.62528      3.32137      5.19781        -0.003227      0.001152     -0.003900
      1.62214      3.30514     12.08900        -0.001592      0.000470     -0.000103
      1.61902      3.29636     19.01753        -0.016787     -0.002554      0.005429
      0.03543      0.01235      3.96104         0.007902     -0.003478     -0.006423
     -4.76981      8.26906     13.44635         0.001505     -0.002172      0.004891
      9.11022     -0.03846     20.01517        -0.000437      0.000756      0.006566
      0.44155      0.03838      0.71878         0.000128     -0.000823     -0.005947
      9.54735      0.00340      7.28812        -0.001322      0.002030     -0.004264
     -4.81026      8.26010     16.77362        -0.007817      0.003434      0.005395
 -----------------------------------------------------------------------------------
    total drift:                               -0.000495     -0.000352     -0.000180


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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -934.62523004 eV

  energy  without entropy=     -934.62523004  energy(sigma->0) =     -934.62523004
 
 d Force = 0.7133262E-03[ 0.403E-03, 0.102E-02]  d Energy = 0.7223751E-03-0.905E-05
 d Force = 0.3608910E+00[ 0.359E+00, 0.363E+00]  d Ewald  = 0.3608943E+00-0.328E-05


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


    POTLOK:  cpu time    0.04: real time    0.05


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


 stress matrix after NEB project (eV)
    -46.91735      0.56886      0.57976
      0.56886    -43.69089     -0.23124
      0.57976     -0.23124    -45.78636
  FORCES: max atom, RMS     0.023799    0.010144
  FORCE total and by dimension    0.116550    0.019787
  Stress total and by dimension   78.790533   46.917346
 Conjugate gradient step on ions:
 trial-energy change:   -0.000722  1 .order   -0.000713   -0.001024   -0.000403
  (g-gl).g = 0.809E-03      g.g   = 0.901E-03  gl.gl    = 0.136E-02
 g(Force)  = 0.901E-03   g(Stress)= 0.000E+00 ortho     = 0.756E-04
 gamma     =   0.59279
 trial     =   1.08278
 opt step  =   1.69977  (harmonic =   1.78441) maximal distance =0.00254000
 next E    =  -934.625346   (d E  =  -0.00084)


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


    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   :      61317.51 KBytes
  max/ min on nodes  :       5745.41       4783.87

    ORTHCH:  cpu time    0.24: real time    0.25
     LOOP+:  cpu time   12.31: real time   12.38


----------------------------------------- Iteration   51(   1)  ---------------------------------------


    POTLOK:  cpu time    0.03: real time    0.03
    SETDIJ:  cpu time    0.01: real time    0.01
     EDDAV:  cpu time    1.78: real time    1.79
       DOS:  cpu time    0.00: real time    0.00
    CHARGE:  cpu time    0.05: real time    0.05
    MIXING:  cpu time    0.00: real time    0.00
    --------------------------------------------
      LOOP:  cpu time    1.87: real time    1.88

 eigenvalue-minimisations  :  4284
 total energy-change (2. order) : 0.1710671E-03  (-0.1458614E-01)
 number of electron     864.0000029 magnetization 
 augmentation part      122.8599851 magnetization 

 Broyden mixing:
  rms(total) = 0.11620E-01    rms(broyden)= 0.11593E-01
  rms(prec ) = 0.11748E-01
  weight for this iteration     100.00

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      3158.96111844
  Ewald energy   TEWEN  =    -49541.18166544
  -Hartree energ DENC   =    -17290.69833230
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      3631.59019187
  PAW double counting   =    101754.32457375  -101750.57333548
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -8039.73389386
  atomic energy  EATOM  =     67142.68628395
  ---------------------------------------------------
  free energy    TOTEN  =      -934.62505907 eV

  energy without entropy =     -934.62505907  energy(sigma->0) =     -934.62505907


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




----------------------------------------- Iteration   51(   2)  ---------------------------------------


    POTLOK:  cpu time    0.03: real time    0.03
    SETDIJ:  cpu time    0.01: real time    0.01
    EDDIAG:  cpu time    0.42: real time    0.43
  RMM-DIIS:  cpu time    0.72: real time    0.73
    ORTHCH:  cpu time    0.12: real time    0.12
       DOS:  cpu time    0.00: real time    0.00
    CHARGE:  cpu time    0.04: real time    0.05
    MIXING:  cpu time    0.00: real time    0.00
    --------------------------------------------
      LOOP:  cpu time    1.35: real time    1.36

 eigenvalue-minimisations  :  4176
 total energy-change (2. order) :-0.3469670E-03  (-0.4049407E-03)
 number of electron     864.0000029 magnetization 
 augmentation part      122.8600846 magnetization 

 Broyden mixing:
  rms(total) = 0.36127E-02    rms(broyden)= 0.35998E-02
  rms(prec ) = 0.37998E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.0464
  1.0464

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      3158.96111844
  Ewald energy   TEWEN  =    -49541.18166544
  -Hartree energ DENC   =    -17290.66628174
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      3631.58782919
  PAW double counting   =    101749.57206035  -101745.82094533
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -8039.76380545
  atomic energy  EATOM  =     67142.68628395
  ---------------------------------------------------
  free energy    TOTEN  =      -934.62540603 eV

  energy without entropy =     -934.62540603  energy(sigma->0) =     -934.62540603


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




----------------------------------------- Iteration   51(   3)  ---------------------------------------


    POTLOK:  cpu time    0.03: real time    0.03
    SETDIJ:  cpu time    0.01: real time    0.01
    EDDIAG:  cpu time    0.34: real time    0.34
  RMM-DIIS:  cpu time    0.94: real time    0.95
    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    1.48: real time    1.49

 eigenvalue-minimisations  :  5061
 total energy-change (2. order) : 0.3792171E-04  (-0.1389286E-04)
 number of electron     864.0000029 magnetization 
 augmentation part      122.8600065 magnetization 

 Broyden mixing:
  rms(total) = 0.20855E-02    rms(broyden)= 0.20835E-02
  rms(prec ) = 0.21985E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.6157
  1.0340  2.1975

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      3158.96111844
  Ewald energy   TEWEN  =    -49541.18166544
  -Hartree energ DENC   =    -17290.66156962
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      3631.58776535
  PAW double counting   =    101748.61770772  -101744.86596326
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -8039.76904525
  atomic energy  EATOM  =     67142.68628395
  ---------------------------------------------------
  free energy    TOTEN  =      -934.62536811 eV

  energy without entropy =     -934.62536811  energy(sigma->0) =     -934.62536811


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




----------------------------------------- Iteration   51(   4)  ---------------------------------------


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

 eigenvalue-minimisations  :  4470
 total energy-change (2. order) : 0.6669885E-05  (-0.7488455E-05)
 number of electron     864.0000029 magnetization 
 augmentation part      122.8598674 magnetization 

 Broyden mixing:
  rms(total) = 0.67570E-03    rms(broyden)= 0.67462E-03
  rms(prec ) = 0.71122E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.3859
  2.1971  0.9804  0.9804

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      3158.96111844
  Ewald energy   TEWEN  =    -49541.18166544
  -Hartree energ DENC   =    -17290.66060668
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      3631.58801599
  PAW double counting   =    101747.48192158  -101743.72907494
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -8039.77135433
  atomic energy  EATOM  =     67142.68628395
  ---------------------------------------------------
  free energy    TOTEN  =      -934.62536144 eV

  energy without entropy =     -934.62536144  energy(sigma->0) =     -934.62536144


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




----------------------------------------- Iteration   51(   5)  ---------------------------------------


    POTLOK:  cpu time    0.03: real time    0.03
    SETDIJ:  cpu time    0.01: real time    0.01
    EDDIAG:  cpu time    0.34: real time    0.34
  RMM-DIIS:  cpu time    0.72: real time    0.73
    ORTHCH:  cpu time    0.12: real time    0.12
       DOS:  cpu time    0.00: real time    0.00
    CHARGE:  cpu time    0.04: real time    0.04
    MIXING:  cpu time    0.00: real time    0.00
    --------------------------------------------
      LOOP:  cpu time    1.27: real time    1.28

 eigenvalue-minimisations  :  3883
 total energy-change (2. order) : 0.1184322E-05  (-0.5719774E-06)
 number of electron     864.0000029 magnetization 
 augmentation part      122.8598745 magnetization 

 Broyden mixing:
  rms(total) = 0.35409E-03    rms(broyden)= 0.35400E-03
  rms(prec ) = 0.37125E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.4502
  2.2864  0.8497  1.1959  1.4688

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      3158.96111844
  Ewald energy   TEWEN  =    -49541.18166544
  -Hartree energ DENC   =    -17290.65923533
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      3631.58786021
  PAW double counting   =    101747.29958611  -101743.54656107
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -8039.77274713
  atomic energy  EATOM  =     67142.68628395
  ---------------------------------------------------
  free energy    TOTEN  =      -934.62536026 eV

  energy without entropy =     -934.62536026  energy(sigma->0) =     -934.62536026


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




----------------------------------------- Iteration   51(   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    0.64: real time    0.64
    ORTHCH:  cpu time    0.12: real time    0.12
       DOS:  cpu time    0.00: real time    0.00
    --------------------------------------------
      LOOP:  cpu time    1.14: real time    1.15

 eigenvalue-minimisations  :  3246
 total energy-change (2. order) :-0.2519810E-06  (-0.4468494E-06)
 number of electron     864.0000029 magnetization 
 augmentation part      122.8598745 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      3158.96111844
  Ewald energy   TEWEN  =    -49541.18166544
  -Hartree energ DENC   =    -17290.65919942
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      3631.58778922
  PAW double counting   =    101747.05717795  -101743.30387385
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -8039.77299135
  atomic energy  EATOM  =     67142.68628395
  ---------------------------------------------------
  free energy    TOTEN  =      -934.62536051 eV

  energy without entropy =     -934.62536051  energy(sigma->0) =     -934.62536051


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




 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 -71.5085       2 -71.4690       3 -71.4808       4 -71.4811       5 -71.4699
       6 -71.5094       7 -71.5089       8 -71.4679       9 -71.4909      10 -71.4913
      11 -71.4687      12 -71.5100      13 -71.4914      14 -71.4502      15 -71.5042
      16 -71.5045      17 -71.4512      18 -71.4925      19 -71.4643      20 -71.4829
      21 -71.5018      22 -71.5009      23 -71.4824      24 -71.4638      25 -71.4946
      26 -71.4922      27 -71.5416      28 -71.5406      29 -71.4915      30 -71.4942
      31 -71.5095      32 -71.4866      33 -71.5127      34 -71.5117      35 -71.4862
      36 -71.5090      37 -71.7589      38 -71.7397      39 -71.6958      40 -71.6935
      41 -71.7379      42 -71.7570      43 -71.7435      44 -71.7263      45 -71.7072
      46 -71.7047      47 -71.7244      48 -71.7416      49 -71.7150      50 -71.7266
      51 -71.7016      52 -71.6995      53 -71.7245      54 -71.7129      55 -71.6971
      56 -71.6923      57 -71.6922      58 -71.6932      59 -71.6937      60 -71.6984
      61 -71.7565      62 -71.6967      63 -71.6943      64 -71.6952      65 -71.6980
      66 -71.7579      67 -71.7367      68 -71.6854      69 -71.6934      70 -71.6943
      71 -71.6866      72 -71.7382      73 -71.3168      74 -71.0882      75 -71.1491
      76 -71.1491      77 -71.0885      78 -71.3174      79 -44.6594      80 -44.5849
      81 -44.6224      82 -44.6220      83 -44.5850      84 -44.6597      85 -44.7132
      86 -44.5979      87 -44.6090      88 -44.6087      89 -44.5980      90 -44.7137
      91 -44.6122      92 -44.5885      93 -44.6299      94 -44.6297      95 -44.5885
      96 -44.6121      97 -44.7895      98 -44.9471      99 -44.8836     100 -44.9451
     101 -44.7880     102 -44.8817     103 -44.8394     104 -44.8604     105 -44.9013
     106 -44.9028     107 -44.8624     108 -44.8415     109 -86.5584     110 -86.5397
     111 -86.5324     112 -86.5323     113 -86.5399     114 -86.5587     115 -86.5848
     116 -86.5437     117 -86.5381     118 -86.5379     119 -86.5438     120 -86.5851
     121 -86.5670     122 -86.5359     123 -86.5459     124 -86.5458     125 -86.5360
     126 -86.5673     127 -35.7992     128 -35.7679     129 -36.2117     130 -36.2107
     131 -35.7675     132 -35.7990
 
 
 
 E-fermi :   2.0573     XC(G=0): -10.0062     alpha+bet :-11.5698


 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -36.0541      2.00000
      2     -36.0520      2.00000
      3     -36.0183      2.00000
      4     -36.0167      2.00000
      5     -35.9982      2.00000
      6     -35.9963      2.00000
      7     -35.9838      2.00000
      8     -35.9819      2.00000
      9     -35.9588      2.00000
     10     -35.9567      2.00000
     11     -35.9120      2.00000
     12     -35.9106      2.00000
     13     -35.8322      2.00000
     14     -35.8317      2.00000
     15     -35.7877      2.00000
     16     -35.7874      2.00000
     17     -35.7532      2.00000
     18     -35.7530      2.00000
     19     -35.7451      2.00000
     20     -35.7448      2.00000
     21     -35.7420      2.00000
     22     -35.7419      2.00000
     23     -35.7337      2.00000
     24     -35.7334      2.00000
     25     -35.7214      2.00000
     26     -35.7206      2.00000
     27     -35.7121      2.00000
     28     -35.7119      2.00000
     29     -35.7089      2.00000
     30     -35.7080      2.00000
     31     -18.3224      2.00000
     32     -18.3021      2.00000
     33     -18.2951      2.00000
     34     -18.2866      2.00000
     35     -18.2692      2.00000
     36     -18.2585      2.00000
     37     -18.2580      2.00000
     38     -18.2485      2.00000
     39     -18.2435      2.00000
     40     -18.2206      2.00000
     41     -18.2191      2.00000
     42     -18.1715      2.00000
     43     -18.1704      2.00000
     44     -18.1572      2.00000
     45     -18.1481      2.00000
     46     -18.1477      2.00000
     47     -18.0748      2.00000
     48     -18.0603      2.00000
     49     -17.5640      2.00000
     50     -17.4515      2.00000
     51     -17.4429      2.00000
     52     -17.3005      2.00000
     53     -17.2953      2.00000
     54     -17.2722      2.00000
     55     -17.2454      2.00000
     56     -17.2431      2.00000
     57     -17.2335      2.00000
     58     -17.2333      2.00000
     59     -17.2276      2.00000
     60     -17.2261      2.00000
     61     -17.2104      2.00000
     62     -17.1850      2.00000
     63     -17.1847      2.00000
     64     -17.1795      2.00000
     65     -17.1790      2.00000
     66     -17.1726      2.00000
     67     -17.1610      2.00000
     68     -17.1474      2.00000
     69     -17.1298      2.00000
     70     -17.1117      2.00000
     71     -17.1073      2.00000
     72     -17.1066      2.00000
     73     -17.0865      2.00000
     74     -17.0859      2.00000
     75     -17.0806      2.00000
     76     -17.0766      2.00000
     77     -17.0751      2.00000
     78     -17.0723      2.00000
     79     -17.0699      2.00000
     80     -17.0549      2.00000
     81     -17.0525      2.00000
     82     -17.0445      2.00000
     83     -17.0433      2.00000
     84     -17.0391      2.00000
     85     -17.0383      2.00000
     86     -17.0285      2.00000
     87     -17.0280      2.00000
     88     -17.0040      2.00000
     89     -16.9922      2.00000
     90     -16.9624      2.00000
     91     -16.9614      2.00000
     92     -16.9519      2.00000
     93     -16.9348      2.00000
     94     -16.9333      2.00000
     95     -16.9249      2.00000
     96     -16.9232      2.00000
     97     -16.9120      2.00000
     98     -16.8958      2.00000
     99     -16.8912      2.00000
    100     -16.8904      2.00000
    101     -16.8878      2.00000
    102     -16.8823      2.00000
    103     -16.8802      2.00000
    104     -16.8770      2.00000
    105     -16.8732      2.00000
    106     -16.8673      2.00000
    107     -16.8623      2.00000
    108     -16.8623      2.00000
    109     -16.8562      2.00000
    110     -16.8504      2.00000
    111     -16.8493      2.00000
    112     -16.8452      2.00000
    113     -16.8421      2.00000
    114     -16.8384      2.00000
    115     -16.8359      2.00000
    116     -16.8043      2.00000
    117     -16.8013      2.00000
    118     -16.7915      2.00000
    119     -16.7815      2.00000
    120     -16.7748      2.00000
    121     -16.7704      2.00000
    122     -16.7376      2.00000
    123     -16.7309      2.00000
    124     -16.7004      2.00000
    125     -16.6965      2.00000
    126     -16.6942      2.00000
    127     -16.6877      2.00000
    128     -16.6832      2.00000
    129     -16.6809      2.00000
    130     -16.6747      2.00000
    131     -16.6430      2.00000
    132     -16.6426      2.00000
    133     -16.6405      2.00000
    134     -16.6306      2.00000
    135     -16.6140      2.00000
    136     -16.6110      2.00000
    137     -16.5945      2.00000
    138     -16.5907      2.00000
    139     -15.5867      2.00000
    140     -15.4476      2.00000
    141     -15.4431      2.00000
    142     -15.4326      2.00000
    143     -15.4224      2.00000
    144     -15.3925      2.00000
    145     -15.3833      2.00000
    146     -15.3785      2.00000
    147     -15.3710      2.00000
    148     -15.3597      2.00000
    149     -15.3505      2.00000
    150     -15.3483      2.00000
    151     -15.3247      2.00000
    152     -15.3172      2.00000
    153     -15.3141      2.00000
    154     -15.3047      2.00000
    155     -15.2506      2.00000
    156     -15.2455      2.00000
    157     -15.2385      2.00000
    158     -15.2332      2.00000
    159     -15.2306      2.00000
    160     -15.2221      2.00000
    161     -15.2221      2.00000
    162     -15.2062      2.00000
    163     -15.2031      2.00000
    164     -15.1914      2.00000
    165     -15.1884      2.00000
    166     -15.1864      2.00000
    167     -15.1815      2.00000
    168     -15.1770      2.00000
    169     -15.1714      2.00000
    170     -15.1691      2.00000
    171     -15.1686      2.00000
    172     -15.1595      2.00000
    173     -15.1456      2.00000
    174     -15.1378      2.00000
    175     -15.1101      2.00000
    176     -15.0993      2.00000
    177     -15.0928      2.00000
    178     -15.0879      2.00000
    179     -15.0845      2.00000
    180     -15.0827      2.00000
    181     -15.0784      2.00000
    182     -15.0598      2.00000
    183     -15.0523      2.00000
    184     -15.0417      2.00000
    185     -15.0392      2.00000
    186     -15.0346      2.00000
    187     -15.0320      2.00000
    188     -15.0157      2.00000
    189     -15.0119      2.00000
    190     -14.9639      2.00000
    191     -14.9512      2.00000
    192     -14.9476      2.00000
    193     -14.9314      2.00000
    194     -14.8085      2.00000
    195     -14.7438      2.00000
    196     -14.7215      2.00000
    197     -14.6542      2.00000
    198     -14.6410      2.00000
    199      -5.3283      2.00000
    200      -5.1839      2.00000
    201      -5.1759      2.00000
    202      -5.0018      2.00000
    203      -4.9966      2.00000
    204      -4.9362      2.00000
    205      -4.9255      2.00000
    206      -4.9142      2.00000
    207      -4.9048      2.00000
    208      -4.9044      2.00000
    209      -4.8934      2.00000
    210      -4.8552      2.00000
    211      -4.8452      2.00000
    212      -4.8263      2.00000
    213      -4.8200      2.00000
    214      -4.8187      2.00000
    215      -4.8176      2.00000
    216      -4.8153      2.00000
    217      -3.2898      2.00000
    218      -3.1330      2.00000
    219      -3.0823      2.00000
    220      -3.0743      2.00000
    221      -3.0360      2.00000
    222      -3.0211      2.00000
    223      -3.0196      2.00000
    224      -3.0178      2.00000
    225      -3.0038      2.00000
    226      -2.9957      2.00000
    227      -2.9950      2.00000
    228      -2.9804      2.00000
    229      -2.9786      2.00000
    230      -2.9706      2.00000
    231      -2.9643      2.00000
    232      -2.9328      2.00000
    233      -2.9293      2.00000
    234      -2.9272      2.00000
    235      -2.8660      2.00000
    236      -2.8428      2.00000
    237      -2.8153      2.00000
    238      -2.7822      2.00000
    239      -2.7719      2.00000
    240      -2.7523      2.00000
    241      -2.7487      2.00000
    242      -2.7170      2.00000
    243      -2.6926      2.00000
    244      -2.6574      2.00000
    245      -2.6536      2.00000
    246      -2.6402      2.00000
    247      -2.6396      2.00000
    248      -2.6314      2.00000
    249      -2.6069      2.00000
    250      -2.5997      2.00000
    251      -2.5732      2.00000
    252      -2.5584      2.00000
    253      -2.5524      2.00000
    254      -2.5493      2.00000
    255      -2.5434      2.00000
    256      -2.5411      2.00000
    257      -2.4880      2.00000
    258      -2.4806      2.00000
    259      -2.4711      2.00000
    260      -2.4651      2.00000
    261      -2.4595      2.00000
    262      -2.4524      2.00000
    263      -2.4435      2.00000
    264      -2.4374      2.00000
    265      -2.4207      2.00000
    266      -2.4179      2.00000
    267      -2.4116      2.00000
    268      -2.4108      2.00000
    269      -2.4002      2.00000
    270      -2.3586      2.00000
    271      -2.3374      2.00000
    272      -2.3176      2.00000
    273      -2.3146      2.00000
    274      -2.1567      2.00000
    275      -1.8683      2.00000
    276      -1.7555      2.00000
    277      -1.1061      2.00000
    278      -1.0875      2.00000
    279      -1.0851      2.00000
    280      -1.0634      2.00000
    281      -1.0437      2.00000
    282      -1.0089      2.00000
    283      -0.8879      2.00000
    284      -0.8715      2.00000
    285      -0.8674      2.00000
    286      -0.8599      2.00000
    287      -0.7956      2.00000
    288      -0.7836      2.00000
    289      -0.7419      2.00000
    290      -0.7384      2.00000
    291      -0.7185      2.00000
    292      -0.6940      2.00000
    293      -0.6851      2.00000
    294      -0.6803      2.00000
    295      -0.6745      2.00000
    296      -0.6681      2.00000
    297      -0.6591      2.00000
    298      -0.6141      2.00000
    299      -0.5287      2.00000
    300      -0.5185      2.00000
    301      -0.5094      2.00000
    302      -0.5091      2.00000
    303      -0.5063      2.00000
    304      -0.4957      2.00000
    305      -0.4899      2.00000
    306      -0.4670      2.00000
    307      -0.4634      2.00000
    308      -0.4625      2.00000
    309      -0.4601      2.00000
    310      -0.4514      2.00000
    311      -0.4341      2.00000
    312      -0.4048      2.00000
    313      -0.3980      2.00000
    314      -0.3851      2.00000
    315      -0.3684      2.00000
    316      -0.3567      2.00000
    317      -0.3541      2.00000
    318      -0.3471      2.00000
    319      -0.3446      2.00000
    320      -0.3297      2.00000
    321      -0.3190      2.00000
    322      -0.3092      2.00000
    323      -0.3011      2.00000
    324      -0.2771      2.00000
    325      -0.2674      2.00000
    326      -0.2645      2.00000
    327      -0.2571      2.00000
    328      -0.2439      2.00000
    329      -0.0638      2.00000
    330      -0.0536      2.00000
    331       0.0115      2.00000
    332       0.0188      2.00000
    333       0.0387      2.00000
    334       0.0452      2.00000
    335       0.0474      2.00000
    336       0.0497      2.00000
    337       0.0535      2.00000
    338       0.0931      2.00000
    339       0.1059      2.00000
    340       0.1217      2.00000
    341       0.1231      2.00000
    342       0.1276      2.00000
    343       0.1434      2.00000
    344       0.1778      2.00000
    345       0.1780      2.00000
    346       0.1801      2.00000
    347       0.1934      2.00000
    348       0.2001      2.00000
    349       0.2028      2.00000
    350       0.2033      2.00000
    351       0.2337      2.00000
    352       0.2361      2.00000
    353       0.2532      2.00000
    354       0.2712      2.00000
    355       0.2715      2.00000
    356       0.2818      2.00000
    357       0.2856      2.00000
    358       0.3063      2.00000
    359       0.3767      2.00000
    360       0.3928      2.00000
    361       0.3988      2.00000
    362       0.4078      2.00000
    363       0.4213      2.00000
    364       0.4615      2.00000
    365       0.4701      2.00000
    366       0.6840      2.00000
    367       0.8720      2.00000
    368       0.8833      2.00000
    369       0.9192      2.00000
    370       0.9354      2.00000
    371       0.9529      2.00000
    372       0.9661      2.00000
    373       0.9720      2.00000
    374       0.9755      2.00000
    375       0.9898      2.00000
    376       0.9937      2.00000
    377       1.0225      2.00000
    378       1.0320      2.00000
    379       1.0642      2.00000
    380       1.1175      2.00000
    381       1.1381      2.00000
    382       1.1883      2.00000
    383       1.1907      2.00000
    384       1.2081      2.00000
    385       1.2372      2.00000
    386       1.2464      2.00000
    387       1.2506      2.00000
    388       1.2532      2.00000
    389       1.2547      2.00000
    390       1.2620      2.00000
    391       1.2665      2.00000
    392       1.2700      2.00000
    393       1.2962      2.00000
    394       1.3021      2.00000
    395       1.3068      2.00000
    396       1.3122      2.00000
    397       1.3142      2.00000
    398       1.3392      2.00000
    399       1.3577      2.00000
    400       1.3781      2.00000
    401       1.3899      2.00000
    402       1.3914      2.00000
    403       1.3988      2.00000
    404       1.4221      2.00000
    405       1.4251      2.00000
    406       1.4493      2.00000
    407       1.4513      2.00000
    408       1.4796      2.00000
    409       1.4914      2.00000
    410       1.5236      2.00000
    411       1.5367      2.00000
    412       1.5430      2.00000
    413       1.5668      2.00000
    414       1.5744      2.00000
    415       1.6234      2.00000
    416       1.6289      2.00000
    417       1.6487      2.00000
    418       1.6571      2.00000
    419       1.6626      2.00000
    420       1.6781      2.00000
    421       1.6797      2.00000
    422       1.6949      2.00000
    423       1.7005      2.00000
    424       1.7170      2.00000
    425       1.7250      2.00000
    426       1.7293      2.00000
    427       1.7295      2.00000
    428       1.7436      2.00000
    429       1.7732      2.00000
    430       1.7789      2.00000
    431       1.8028      2.00000
    432       1.8110      2.00000
    433       7.1023      0.00000
    434       7.7259      0.00000
    435       7.7795      0.00000
    436       8.1736      0.00000
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    517       9.7662      0.00000
    518       9.7880      0.00000
    519       9.8019      0.00000
    520       9.8448      0.00000
    521       9.8475      0.00000
    522       9.8701      0.00000

 k-point     3 :       0.0000    0.5000    0.0000
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      2     -36.0520      2.00000
      3     -36.0183      2.00000
      4     -36.0167      2.00000
      5     -35.9982      2.00000
      6     -35.9963      2.00000
      7     -35.9838      2.00000
      8     -35.9819      2.00000
      9     -35.9588      2.00000
     10     -35.9567      2.00000
     11     -35.9120      2.00000
     12     -35.9106      2.00000
     13     -35.8322      2.00000
     14     -35.8317      2.00000
     15     -35.7877      2.00000
     16     -35.7874      2.00000
     17     -35.7532      2.00000
     18     -35.7530      2.00000
     19     -35.7451      2.00000
     20     -35.7448      2.00000
     21     -35.7420      2.00000
     22     -35.7419      2.00000
     23     -35.7337      2.00000
     24     -35.7334      2.00000
     25     -35.7214      2.00000
     26     -35.7206      2.00000
     27     -35.7121      2.00000
     28     -35.7119      2.00000
     29     -35.7089      2.00000
     30     -35.7080      2.00000
     31     -18.3219      2.00000
     32     -18.3088      2.00000
     33     -18.2977      2.00000
     34     -18.2965      2.00000
     35     -18.2827      2.00000
     36     -18.2763      2.00000
     37     -18.2638      2.00000
     38     -18.2429      2.00000
     39     -18.2349      2.00000
     40     -18.2088      2.00000
     41     -18.2055      2.00000
     42     -18.2025      2.00000
     43     -18.1592      2.00000
     44     -18.1549      2.00000
     45     -18.1359      2.00000
     46     -18.1330      2.00000
     47     -18.1157      2.00000
     48     -18.0351      2.00000
     49     -17.4120      2.00000
     50     -17.3963      2.00000
     51     -17.3716      2.00000
     52     -17.3634      2.00000
     53     -17.3495      2.00000
     54     -17.3468      2.00000
     55     -17.2637      2.00000
     56     -17.2485      2.00000
     57     -17.2390      2.00000
     58     -17.2379      2.00000
     59     -17.2218      2.00000
     60     -17.2117      2.00000
     61     -17.2114      2.00000
     62     -17.2021      2.00000
     63     -17.1888      2.00000
     64     -17.1884      2.00000
     65     -17.1803      2.00000
     66     -17.1610      2.00000
     67     -17.1502      2.00000
     68     -17.1469      2.00000
     69     -17.1379      2.00000
     70     -17.1272      2.00000
     71     -17.1248      2.00000
     72     -17.1192      2.00000
     73     -17.1156      2.00000
     74     -17.1097      2.00000
     75     -17.1031      2.00000
     76     -17.0816      2.00000
     77     -17.0759      2.00000
     78     -17.0595      2.00000
     79     -17.0575      2.00000
     80     -17.0505      2.00000
     81     -17.0482      2.00000
     82     -17.0428      2.00000
     83     -17.0413      2.00000
     84     -17.0353      2.00000
     85     -17.0159      2.00000
     86     -17.0151      2.00000
     87     -17.0039      2.00000
     88     -16.9905      2.00000
     89     -16.9841      2.00000
     90     -16.9757      2.00000
     91     -16.9548      2.00000
     92     -16.9515      2.00000
     93     -16.9390      2.00000
     94     -16.9337      2.00000
     95     -16.9232      2.00000
     96     -16.9179      2.00000
     97     -16.9105      2.00000
     98     -16.9055      2.00000
     99     -16.8975      2.00000
    100     -16.8966      2.00000
    101     -16.8903      2.00000
    102     -16.8869      2.00000
    103     -16.8845      2.00000
    104     -16.8775      2.00000
    105     -16.8739      2.00000
    106     -16.8731      2.00000
    107     -16.8646      2.00000
    108     -16.8594      2.00000
    109     -16.8486      2.00000
    110     -16.8461      2.00000
    111     -16.8442      2.00000
    112     -16.8429      2.00000
    113     -16.8424      2.00000
    114     -16.8311      2.00000
    115     -16.8155      2.00000
    116     -16.8031      2.00000
    117     -16.7997      2.00000
    118     -16.7947      2.00000
    119     -16.7827      2.00000
    120     -16.7807      2.00000
    121     -16.7726      2.00000
    122     -16.7679      2.00000
    123     -16.7308      2.00000
    124     -16.7199      2.00000
    125     -16.7191      2.00000
    126     -16.7050      2.00000
    127     -16.6846      2.00000
    128     -16.6767      2.00000
    129     -16.6618      2.00000
    130     -16.6588      2.00000
    131     -16.6423      2.00000
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    135     -16.6165      2.00000
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    140     -15.4879      2.00000
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    150     -15.3376      2.00000
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    160     -15.2405      2.00000
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    165     -15.1985      2.00000
    166     -15.1915      2.00000
    167     -15.1691      2.00000
    168     -15.1674      2.00000
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    170     -15.1548      2.00000
    171     -15.1383      2.00000
    172     -15.1326      2.00000
    173     -15.1151      2.00000
    174     -15.1111      2.00000
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    176     -15.0858      2.00000
    177     -15.0846      2.00000
    178     -15.0796      2.00000
    179     -15.0776      2.00000
    180     -15.0691      2.00000
    181     -15.0613      2.00000
    182     -15.0598      2.00000
    183     -15.0537      2.00000
    184     -15.0501      2.00000
    185     -15.0495      2.00000
    186     -15.0389      2.00000
    187     -15.0353      2.00000
    188     -14.9974      2.00000
    189     -14.9967      2.00000
    190     -14.9728      2.00000
    191     -14.9672      2.00000
    192     -14.9506      2.00000
    193     -14.9038      2.00000
    194     -14.7976      2.00000
    195     -14.7276      2.00000
    196     -14.7158      2.00000
    197     -14.6541      2.00000
    198     -14.6444      2.00000
    199      -5.2002      2.00000
    200      -5.1198      2.00000
    201      -5.0907      2.00000
    202      -5.0788      2.00000
    203      -5.0028      2.00000
    204      -4.9963      2.00000
    205      -4.9901      2.00000
    206      -4.9421      2.00000
    207      -4.9248      2.00000
    208      -4.9203      2.00000
    209      -4.9116      2.00000
    210      -4.9073      2.00000
    211      -4.8532      2.00000
    212      -4.8380      2.00000
    213      -4.8277      2.00000
    214      -4.7955      2.00000
    215      -4.7790      2.00000
    216      -4.7390      2.00000
    217      -3.3010      2.00000
    218      -3.2721      2.00000
    219      -3.2502      2.00000
    220      -3.2159      2.00000
    221      -3.2065      2.00000
    222      -3.1938      2.00000
    223      -3.1908      2.00000
    224      -3.0253      2.00000
    225      -2.9945      2.00000
    226      -2.9914      2.00000
    227      -2.9718      2.00000
    228      -2.9585      2.00000
    229      -2.9517      2.00000
    230      -2.9193      2.00000
    231      -2.8789      2.00000
    232      -2.8783      2.00000
    233      -2.8707      2.00000
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    235      -2.8554      2.00000
    236      -2.8515      2.00000
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    238      -2.8288      2.00000
    239      -2.8223      2.00000
    240      -2.7985      2.00000
    241      -2.7982      2.00000
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    245      -2.6608      2.00000
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    250      -2.6178      2.00000
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    256      -2.4763      2.00000
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    261      -2.4299      2.00000
    262      -2.4257      2.00000
    263      -2.4111      2.00000
    264      -2.3722      2.00000
    265      -2.3713      2.00000
    266      -2.3547      2.00000
    267      -2.3464      2.00000
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    280      -0.9838      2.00000
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    336      -0.0373      2.00000
    337       0.0373      2.00000
    338       0.0461      2.00000
    339       0.0712      2.00000
    340       0.0977      2.00000
    341       0.1010      2.00000
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    366       0.5619      2.00000
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    368       0.8943      2.00000
    369       0.9033      2.00000
    370       0.9088      2.00000
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    373       0.9906      2.00000
    374       1.0220      2.00000
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    376       1.0768      2.00000
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    378       1.1033      2.00000
    379       1.1126      2.00000
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    382       1.1725      2.00000
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    400       1.3618      2.00000
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    522       9.8622      0.00000

 k-point     4 :       0.5000    0.5000    0.0000
  band No.  band energies     occupation 
      1     -36.0541      2.00000
      2     -36.0520      2.00000
      3     -36.0183      2.00000
      4     -36.0167      2.00000
      5     -35.9982      2.00000
      6     -35.9963      2.00000
      7     -35.9838      2.00000
      8     -35.9819      2.00000
      9     -35.9588      2.00000
     10     -35.9567      2.00000
     11     -35.9120      2.00000
     12     -35.9106      2.00000
     13     -35.8322      2.00000
     14     -35.8317      2.00000
     15     -35.7877      2.00000
     16     -35.7874      2.00000
     17     -35.7532      2.00000
     18     -35.7530      2.00000
     19     -35.7451      2.00000
     20     -35.7448      2.00000
     21     -35.7420      2.00000
     22     -35.7419      2.00000
     23     -35.7337      2.00000
     24     -35.7334      2.00000
     25     -35.7214      2.00000
     26     -35.7206      2.00000
     27     -35.7121      2.00000
     28     -35.7119      2.00000
     29     -35.7090      2.00000
     30     -35.7080      2.00000
     31     -18.3217      2.00000
     32     -18.3193      2.00000
     33     -18.2966      2.00000
     34     -18.2938      2.00000
     35     -18.2842      2.00000
     36     -18.2812      2.00000
     37     -18.2309      2.00000
     38     -18.2302      2.00000
     39     -18.2267      2.00000
     40     -18.2240      2.00000
     41     -18.2172      2.00000
     42     -18.2083      2.00000
     43     -18.1705      2.00000
     44     -18.1700      2.00000
     45     -18.1283      2.00000
     46     -18.1255      2.00000
     47     -18.1202      2.00000
     48     -18.0288      2.00000
     49     -17.4140      2.00000
     50     -17.3980      2.00000
     51     -17.3703      2.00000
     52     -17.3646      2.00000
     53     -17.3496      2.00000
     54     -17.3457      2.00000
     55     -17.2483      2.00000
     56     -17.2463      2.00000
     57     -17.2401      2.00000
     58     -17.2334      2.00000
     59     -17.2198      2.00000
     60     -17.2180      2.00000
     61     -17.2090      2.00000
     62     -17.2013      2.00000
     63     -17.1940      2.00000
     64     -17.1838      2.00000
     65     -17.1769      2.00000
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    522       9.8716      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
 12.376 -15.075   0.024  -0.065  -0.043  -0.031   0.082   0.054
-15.075  18.381  -0.031   0.083   0.055   0.039  -0.104  -0.069
  0.024  -0.031  -8.568   0.026   0.020  10.310  -0.035  -0.027
 -0.065   0.083   0.026  -8.643  -0.054  -0.035  10.410   0.072
 -0.043   0.055   0.020  -0.054  -8.599  -0.027   0.072  10.352
 -0.031   0.039  10.310  -0.035  -0.027 -12.257   0.048   0.036
  0.082  -0.104  -0.035  10.410   0.072   0.048 -12.392  -0.096
  0.054  -0.069  -0.027   0.072  10.352   0.036  -0.096 -12.313
 total augmentation occupancy for first ion, spin component:           1
  2.914   0.520  -0.090   0.246   0.166  -0.039   0.108   0.073
  0.520   0.137  -0.086   0.230   0.154  -0.021   0.060   0.040
 -0.090  -0.086   2.209  -0.038  -0.044   0.263  -0.037  -0.031
  0.246   0.230  -0.038   2.371   0.110  -0.037   0.375   0.080
  0.166   0.154  -0.044   0.110   2.260  -0.031   0.080   0.306
 -0.039  -0.021   0.263  -0.037  -0.031   0.036  -0.011  -0.009
  0.108   0.060  -0.037   0.375   0.080  -0.011   0.069   0.024
  0.073   0.040  -0.031   0.080   0.306  -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    0.44: real time    0.44
    STRESS:  cpu time    1.33: real time    1.33
    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  3158.96112  3158.96112  3158.96112
  Ewald  -16828.51616-16860.57192-15852.56272    17.23507    20.31676   -58.15350
  Hartree  5624.88594  5605.50436  6060.27145     8.36173     9.90924   -12.33591
  E(xc)   -4053.14155 -4053.27269 -4048.53718     0.05764     0.00401    -0.26433
  Local   -2058.00968 -2012.06966 -3389.72084   -24.54483   -30.74755    53.59114
  n-local -2180.17855 -2181.05475 -2195.68029    -0.10974     0.50515     0.25836
  augment  1163.92721  1164.38477  1164.11871    -0.01944    -0.00198     1.03963
  Kinetic 15125.10556 15134.40148 15057.34968    -0.41505    -0.23818    16.44250
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total     -46.96610   -43.71730   -45.80007     0.56539    -0.25254     0.57788
  in kB     -45.92689   -42.74997   -44.78666     0.55288    -0.24696     0.56509
  external pressure =      -44.49 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
 -----------------------------------------------------------------------------------------------
   0.864E+02 -.334E-02 0.101E+03   -.104E+03 0.993E+01 -.127E+03   0.176E+02 -.993E+01 0.265E+02   -.266E-04 0.107E-03 0.342E-04
   0.838E+02 -.258E+01 0.919E+02   -.991E+02 0.139E+02 -.120E+03   0.153E+02 -.113E+02 0.276E+02   -.685E-04 -.332E-04 -.979E-04
   0.932E+02 0.605E+01 0.112E+03   -.111E+03 0.310E+01 -.139E+03   0.178E+02 -.916E+01 0.270E+02   -.138E-03 -.750E-04 -.540E-04
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   -.399E+02 -.114E+02 -.643E+01   0.397E+02 0.100E+02 0.630E+01   0.196E+00 0.137E+01 0.145E+00   0.151E-03 0.113E-05 -.255E-03
   -.413E+02 -.133E+02 0.873E+01   0.412E+02 0.121E+02 -.865E+01   0.599E-01 0.118E+01 -.859E-01   0.117E-03 0.711E-04 -.379E-03
   0.414E+02 0.134E+02 -.874E+01   -.413E+02 -.122E+02 0.865E+01   -.739E-01 -.119E+01 0.866E-01   0.591E-04 0.419E-04 0.333E-03
   0.400E+02 0.114E+02 0.644E+01   -.398E+02 -.101E+02 -.630E+01   -.209E+00 -.138E+01 -.145E+00   0.304E-04 0.932E-04 0.315E-03
   0.378E+02 0.107E+02 0.425E+01   -.378E+02 -.940E+01 -.410E+01   0.556E-02 -.131E+01 -.141E+00   0.374E-04 -.416E-03 -.518E-04
   0.299E+02 -.292E+02 -.378E+01   -.287E+02 0.298E+02 0.366E+01   -.121E+01 -.633E+00 0.117E+00   0.360E-04 -.404E-03 0.444E-03
   0.307E+02 -.286E+02 -.779E+01   -.294E+02 0.291E+02 0.758E+01   -.129E+01 -.520E+00 0.201E+00   -.197E-03 -.498E-04 0.271E-03
   0.314E+02 -.300E+02 0.855E+01   -.304E+02 0.305E+02 -.848E+01   -.101E+01 -.466E+00 -.562E-01   0.136E-03 0.353E-04 0.190E-03
   -.315E+02 0.301E+02 -.854E+01   0.305E+02 -.305E+02 0.847E+01   0.103E+01 0.458E+00 0.569E-01   -.318E-03 0.545E-04 -.231E-03
   -.307E+02 0.286E+02 0.779E+01   0.294E+02 -.291E+02 -.759E+01   0.130E+01 0.514E+00 -.203E+00   0.288E-04 0.143E-03 -.207E-03
   -.299E+02 0.292E+02 0.379E+01   0.287E+02 -.298E+02 -.366E+01   0.123E+01 0.629E+00 -.119E+00   -.224E-03 0.493E-03 -.453E-03
   -.102E+01 -.300E+00 0.722E+02   0.118E+01 0.349E+00 -.801E+02   -.157E+00 -.522E-01 0.785E+01   0.265E-04 -.186E-05 0.952E-04
   -.581E-01 0.902E-01 -.707E+02   0.835E-01 -.965E-01 0.786E+02   -.241E-01 0.407E-02 -.790E+01   -.556E-05 -.318E-05 -.160E-04
   0.211E+02 0.132E+01 -.654E+02   -.242E+02 -.159E+01 0.726E+02   0.310E+01 0.278E+00 -.714E+01   -.134E-04 -.102E-04 -.556E-04
   -.211E+02 -.132E+01 0.655E+02   0.242E+02 0.159E+01 -.726E+02   -.309E+01 -.277E+00 0.715E+01   0.138E-04 0.100E-04 0.471E-04
   0.652E-01 -.946E-01 0.707E+02   -.913E-01 0.101E+00 -.786E+02   0.250E-01 -.463E-02 0.790E+01   0.625E-05 0.466E-05 0.665E-05
   0.103E+01 0.298E+00 -.722E+02   -.120E+01 -.346E+00 0.801E+02   0.159E+00 0.519E-01 -.785E+01   -.254E-04 0.191E-05 -.975E-04
 -----------------------------------------------------------------------------------------------
   0.354E-01 -.295E-02 0.188E-01   -.320E-13 -.216E-12 0.313E-12   -.366E-01 0.303E-02 -.199E-01   0.376E-04 0.237E-05 -.658E-05
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      2.82137      0.69774      0.50011         0.007916     -0.004581      0.021103
      2.95479      0.74738      7.35441        -0.005366     -0.000283     -0.001029
      2.82242      0.67579     14.31483         0.001842     -0.005227      0.012931
      1.95502      7.59646      6.41976        -0.001545      0.004279     -0.011427
      1.82292      7.52519     13.38007         0.006252     -0.002236      0.003620
      1.95635      7.57487     20.23433        -0.007477      0.002727     -0.019674
      7.51286      2.14284      0.46195         0.003895      0.005035     -0.004741
      7.44212      2.17053      7.36734         0.002868      0.003512     -0.003376
      7.56302      2.12325     14.31722         0.002793      0.000557     -0.005434
     -2.78554      6.14923      6.41730        -0.001774      0.001548      0.008169
     -2.66456      6.10188     13.36721        -0.001442     -0.001438      0.005473
     -2.73540      6.12956     20.27261        -0.002728     -0.002526      0.007584
      3.94559      5.40937      0.45047        -0.000413     -0.001997      0.000142
      3.94218      5.34392      7.36092         0.000460      0.001599     -0.001021
      3.94105      5.45066     14.29533        -0.002332      0.003148     -0.003984
      0.83656      2.82176      6.43915         0.000079     -0.003278      0.005953
      0.83543      2.92842     13.37359        -0.002961     -0.001610      0.004225
      0.83186      2.86298     20.28405        -0.002892      0.001877      0.002899
      1.87378      7.55118      3.91458        -0.005058      0.004835     -0.011481
      1.99006      7.62674     10.88725        -0.010407     -0.005031     -0.004363
      1.85094      7.53730     17.72955         0.004909      0.012586      0.007688
      2.92632      0.73502      3.00495        -0.003899     -0.014681     -0.009906
      2.78758      0.64576      9.84726         0.010885      0.002973      0.003512
      2.90374      0.72127     16.82008         0.006270     -0.006357      0.009132
     -2.68102      6.10933      3.92005        -0.000251      0.013295     -0.001172
     -2.77860      6.16354     10.86769        -0.003535      0.010096      0.004087
     -2.77277      6.17261     17.76827        -0.001012      0.009921      0.001281
      7.55010      2.09993      2.96635         0.002177     -0.008019     -0.003047
      7.55637      2.10883      9.86688         0.004428     -0.008217     -0.006021
      7.45849      2.16307     16.81457         0.001464     -0.011024     -0.002113
      0.82419      2.88905      3.93972         0.002605     -0.006632     -0.010035
      0.82110      2.75149     10.87813         0.006986     -0.001318     -0.001403
      0.83493      2.77629     17.78216        -0.000805     -0.002564     -0.008409
      3.94254      5.49600      2.95243        -0.001175      0.002625      0.006202
      3.95655      5.52096      9.85640        -0.008710      0.001835      0.000732
      3.95336      5.38332     16.79481        -0.005327      0.006520      0.007172
     -0.85688      4.03450      1.73641         0.019775      0.006927     -0.005662
     -0.83995      4.02079      8.62598         0.003510      0.002659      0.004245
     -0.84729      4.04160     15.57695        -0.001819     -0.000718     -0.003283
      5.62476      4.23074      5.15764         0.009988      0.007364      0.003589
      5.61753      4.25160     12.10852         0.003210      0.002953     -0.004025
      5.63412      4.23797     18.99817        -0.012256     -0.000474      0.005612
      1.70270      5.51079      1.71074         0.008398     -0.007990     -0.002039
      1.71266      5.53750      8.63397        -0.001976     -0.000800     -0.008417
      1.70673      5.50433     15.55091         0.005764     -0.000114      0.000197
      3.07097      2.76808      5.18357        -0.016623      0.003802     -0.000102
      3.06501      2.73477     12.10059        -0.006124      0.003913      0.008508
      3.07481      2.76168     19.02384        -0.017169      0.011030      0.001743
     -0.88509      6.98956      1.73297         0.006101     -0.001945      0.011710
     -0.87052      6.98337      8.61120        -0.003609      0.003030      0.003461
     -0.85694      6.99800     15.55701        -0.000148     -0.002313      0.004443
      5.63455      1.27459      5.17764         0.001950     -0.007571     -0.004367
      5.64819      1.28919     12.12330         0.004905     -0.012163     -0.003227
      5.66257      1.28300     19.00151        -0.004583     -0.007922     -0.011833
      5.03331      1.01239      1.67392        -0.017218     -0.018455     -0.002333
      5.02802      1.01657      8.72868         0.002501     -0.001164     -0.004023
      5.01550      1.04284     15.51106        -0.009139     -0.006162     -0.015402
     -0.23796      7.22970      5.22343         0.005003      0.002661      0.015672
     -0.25031      7.25590     12.00589        -0.005876     -0.002124      0.003995
     -0.25582      7.26012     19.06087         0.014748      0.015277      0.002355
      6.14460      3.80248      1.75434        -0.012918      0.008486      0.010356
      6.15148      3.85169      8.69948         0.003390     -0.003422      0.009250
      6.14733      3.84215     15.50529        -0.004176      0.004389      0.009224
     -1.36982      4.43036      5.22932         0.008542     -0.005572     -0.008993
     -1.37384      4.42074     12.03522         0.000999      0.002395     -0.009613
     -1.36730      4.46997     18.98010         0.016537     -0.008460     -0.010282
      3.17698      3.41354      1.75588        -0.014203     -0.005178      0.006958
      3.14489      3.40718      8.73156        -0.004376      0.001269     -0.004327
      3.15465      3.38924     15.51625        -0.007346      0.004612      0.005138
      1.62284      4.88313      5.21824         0.006227     -0.000581     -0.005301
      1.63277      4.86517     12.00307         0.003069      0.002386      0.004167
      1.60032      4.85880     18.97866         0.012622      0.008875     -0.007009
      0.05869      0.00313      1.61757        -0.001861      0.003617     -0.008472
     -0.00143      0.00261      8.26606         0.005917     -0.000215      0.007967
     -4.79087      8.26697     15.79405         0.008129      0.004779     -0.013050
      0.01621      0.00544      4.94059        -0.008370     -0.004693      0.013550
     -4.77306      8.26978     12.46841        -0.005875      0.000398     -0.008593
     -0.05759     -0.00313     19.11704         0.001967     -0.003901      0.008243
      1.20719      2.14033      1.77777         0.007341     -0.009739      0.006373
      1.18607      2.04314      8.64957         0.002673     -0.002997      0.001080
      1.18377      2.07436     15.54560         0.008196     -0.008697     -0.001990
      3.59373      6.19803      5.18898        -0.007212      0.007837      0.001953
      3.59158      6.22931     12.08495        -0.001760      0.002240     -0.001216
      3.57023      6.13182     18.95670        -0.006170      0.008825     -0.006155
      7.19206     -0.00988      1.72863        -0.008052     -0.001789     -0.011941
      7.19154      0.00469      8.65083        -0.005000     -0.001242     -0.006977
      7.14565      0.00620     15.53936        -0.008368     -0.008420      0.007778
      2.40790     -0.00617      5.19522         0.008494      0.009824     -0.007876
     -2.41387      8.26772     12.08372         0.004809      0.002535      0.006785
      2.36129      0.00991     19.00606         0.008210      0.003259      0.012149
     -3.56098      6.14749      1.76054        -0.002931      0.011710     -0.001516
      5.95439      6.22918      8.64202         0.000064      0.001926      0.009288
     -3.58069      6.20203     15.53699        -0.000822      0.005141     -0.008577
     -1.19396      2.07049      5.19756        -0.000435     -0.005717      0.008606
     -1.17675      2.04321     12.09257        -0.001373     -0.002386     -0.009611
     -1.21380      2.12510     18.97397         0.001402     -0.012493      0.002000
      0.00932      5.50430      6.92835         0.001312      0.003091     -0.000214
      0.00681      5.51352     13.81216        -0.001951      0.000001     -0.001786
     -0.01259      5.50905      0.01225        -0.000476     -0.001984      0.000504
      4.77079      2.75888      6.92243         0.001847      0.000138      0.001423
      4.76838      2.76817     13.80620        -0.001294     -0.003007     -0.000366
      4.78988      2.76330     20.72231         0.000692      0.001957     -0.000575
      4.76609      2.71014      3.47032        -0.009777     -0.008815      0.006267
      4.79239      2.76267     10.40365        -0.003879     -0.012712      0.001098
      4.78273      2.74688     17.27307        -0.010458     -0.000718     -0.004142
     -0.00530      5.52558      3.46143         0.010502      0.000725      0.004862
     -0.01477      5.50972     10.33091         0.003962      0.012662     -0.000848
      0.01143      5.56238     17.26429         0.009780      0.009065     -0.006195
      3.66821      0.25065      1.72613         0.001358      0.014802     -0.014609
      3.67326      0.24438      8.63632         0.000120     -0.002549      0.001321
      3.66556      0.25452     15.54973         0.006772      0.000298      0.001382
      1.11195      8.01779      5.18486        -0.005780      0.014475     -0.000523
      1.10441      8.02792     12.09821        -0.000476      0.017970     -0.002721
      1.10927      8.02163     19.00841        -0.002132      0.001203      0.015349
      7.50808      3.03870      1.72943        -0.008832     -0.005989     -0.004837
      7.49626      3.05884      8.63901        -0.008130     -0.001690      0.007144
      7.50218      3.06574     15.55045        -0.005758     -0.008415     -0.001352
     -2.72453      5.20680      5.18415        -0.007111     -0.000843      0.001181
     -2.71846      5.21365     12.09557        -0.004286     -0.005832     -0.007427
     -2.73060      5.23389     19.00514        -0.003501     -0.004542      0.003736
      3.15821      4.97630      1.71684         0.025713     -0.003590     -0.010671
      3.15542      4.96732      8.64545         0.009029     -0.002289     -0.004210
      3.15204      4.95104     15.53643         0.011761     -0.004330      0.008335
      1.62535      3.32145      5.19803         0.004138     -0.003067     -0.007280
      1.62205      3.30512     12.08914         0.004202     -0.004068      0.002041
      1.61903      3.29614     19.01774        -0.011015     -0.002371      0.009621
      0.03574      0.01237      3.96108         0.008125     -0.003618     -0.015462
     -4.76987      8.26910     13.44632         0.001308     -0.002237      0.009479
      9.10933     -0.03789     20.01535         0.003253      0.000525      0.001556
      0.44244      0.03780      0.71861        -0.003221     -0.000545     -0.001565
      9.54742      0.00336      7.28814        -0.001123      0.002098     -0.008895
     -4.81057      8.26009     16.77357        -0.008053      0.003551      0.014929
 -----------------------------------------------------------------------------------
    total drift:                               -0.001136      0.000088     -0.001093


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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -934.62536051 eV

  energy  without entropy=     -934.62536051  energy(sigma->0) =     -934.62536051
 
 d Force = 0.1248647E-03[ 0.203E-04, 0.229E-03]  d Energy = 0.1304711E-03-0.561E-05
 d Force = 0.2037351E+00[ 0.203E+00, 0.204E+00]  d Ewald  = 0.2037356E+00-0.433E-06


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


    POTLOK:  cpu time    0.04: real time    0.04


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


 stress matrix after NEB project (eV)
    -46.96610      0.56539      0.57788
      0.56539    -43.71730     -0.25254
      0.57788     -0.25254    -45.80007
  FORCES: max atom, RMS     0.028070    0.012157
  FORCE total and by dimension    0.139672    0.025713
  Stress total and by dimension   78.842239   46.966105


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


    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   :      61317.70 KBytes
  max/ min on nodes  :       5745.64       4783.66

    ORTHCH:  cpu time    0.24: real time    0.25
     LOOP+:  cpu time   10.72: real time   10.78


----------------------------------------- Iteration   52(   1)  ---------------------------------------


    POTLOK:  cpu time    0.03: real time    0.03
    SETDIJ:  cpu time    0.01: real time    0.01
     EDDAV:  cpu time    1.74: real time    1.75
       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    1.83: real time    1.83

 eigenvalue-minimisations  :  4176
 total energy-change (2. order) :-0.1888660E-04  (-0.1565070E-01)
 number of electron     864.0000029 magnetization 
 augmentation part      122.8594975 magnetization 

 Broyden mixing:
  rms(total) = 0.99416E-02    rms(broyden)= 0.99059E-02
  rms(prec ) = 0.10089E-01
  weight for this iteration     100.00

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      3158.96111844
  Ewald energy   TEWEN  =    -49541.55475344
  -Hartree energ DENC   =    -17290.37071725
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      3631.58369937
  PAW double counting   =    101747.06072114  -101743.30731515
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -8039.68441621
  atomic energy  EATOM  =     67142.68628395
  ---------------------------------------------------
  free energy    TOTEN  =      -934.62537914 eV

  energy without entropy =     -934.62537914  energy(sigma->0) =     -934.62537914


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




----------------------------------------- Iteration   52(   2)  ---------------------------------------


    POTLOK:  cpu time    0.03: real time    0.03
    SETDIJ:  cpu time    0.01: real time    0.01
    EDDIAG:  cpu time    0.34: real time    0.34
  RMM-DIIS:  cpu time    0.72: real time    0.73
    ORTHCH:  cpu time    0.12: real time    0.12
       DOS:  cpu time    0.00: real time    0.00
    CHARGE:  cpu time    0.04: real time    0.04
    MIXING:  cpu time    0.00: real time    0.00
    --------------------------------------------
      LOOP:  cpu time    1.27: real time    1.28

 eigenvalue-minimisations  :  4176
 total energy-change (2. order) :-0.3851167E-03  (-0.4407356E-03)
 number of electron     864.0000029 magnetization 
 augmentation part      122.8595148 magnetization 

 Broyden mixing:
  rms(total) = 0.36497E-02    rms(broyden)= 0.36367E-02
  rms(prec ) = 0.38194E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.0176
  1.0176

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      3158.96111844
  Ewald energy   TEWEN  =    -49541.55475344
  -Hartree energ DENC   =    -17290.33397764
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      3631.58136491
  PAW double counting   =    101746.27407630  -101742.52036464
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -8039.71951213
  atomic energy  EATOM  =     67142.68628395
  ---------------------------------------------------
  free energy    TOTEN  =      -934.62576426 eV

  energy without entropy =     -934.62576426  energy(sigma->0) =     -934.62576426


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




----------------------------------------- Iteration   52(   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    0.05: real time    0.05
    MIXING:  cpu time    0.00: real time    0.00
    --------------------------------------------
      LOOP:  cpu time    1.44: real time    1.45

 eigenvalue-minimisations  :  5123
 total energy-change (2. order) : 0.3318016E-04  (-0.1460203E-04)
 number of electron     864.0000029 magnetization 
 augmentation part      122.8595432 magnetization 

 Broyden mixing:
  rms(total) = 0.21776E-02    rms(broyden)= 0.21757E-02
  rms(prec ) = 0.22923E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.6174
  1.0444  2.1905

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      3158.96111844
  Ewald energy   TEWEN  =    -49541.55475344
  -Hartree energ DENC   =    -17290.32340249
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      3631.58094055
  PAW double counting   =    101745.96506479  -101742.21089260
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -8039.73009029
  atomic energy  EATOM  =     67142.68628395
  ---------------------------------------------------
  free energy    TOTEN  =      -934.62573108 eV

  energy without entropy =     -934.62573108  energy(sigma->0) =     -934.62573108


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




----------------------------------------- Iteration   52(   4)  ---------------------------------------


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

 eigenvalue-minimisations  :  4496
 total energy-change (2. order) : 0.7505645E-05  (-0.6510807E-05)
 number of electron     864.0000029 magnetization 
 augmentation part      122.8595020 magnetization 

 Broyden mixing:
  rms(total) = 0.60093E-03    rms(broyden)= 0.60006E-03
  rms(prec ) = 0.63477E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.3580
  2.2108  0.9317  0.9317

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      3158.96111844
  Ewald energy   TEWEN  =    -49541.55475344
  -Hartree energ DENC   =    -17290.32015115
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      3631.58117519
  PAW double counting   =    101745.58314887  -101741.82856726
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -8039.73397817
  atomic energy  EATOM  =     67142.68628395
  ---------------------------------------------------
  free energy    TOTEN  =      -934.62572357 eV

  energy without entropy =     -934.62572357  energy(sigma->0) =     -934.62572357


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




----------------------------------------- Iteration   52(   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
WARNING in EDDRMM: call to ZHEGV failed, returncode =   6  3 23
  RMM-DIIS:  cpu time    0.68: real time    0.69
    ORTHCH:  cpu time    0.12: real time    0.12
       DOS:  cpu time    0.00: real time    0.00
    --------------------------------------------
      LOOP:  cpu time    1.18: real time    1.19

 eigenvalue-minimisations  :  3509
 total energy-change (2. order) : 0.9005016E-06  (-0.5467233E-06)
 number of electron     864.0000029 magnetization 
 augmentation part      122.8595020 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      3158.96111844
  Ewald energy   TEWEN  =    -49541.55475344
  -Hartree energ DENC   =    -17290.31796349
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      3631.58101069
  PAW double counting   =    101745.52934940  -101741.77466820
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -8039.73610003
  atomic energy  EATOM  =     67142.68628395
  ---------------------------------------------------
  free energy    TOTEN  =      -934.62572267 eV

  energy without entropy =     -934.62572267  energy(sigma->0) =     -934.62572267


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




 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 -71.5130       2 -71.4683       3 -71.4815       4 -71.4813       5 -71.4681
       6 -71.5130       7 -71.5098       8 -71.4678       9 -71.4902      10 -71.4896
      11 -71.4677      12 -71.5096      13 -71.4938      14 -71.4509      15 -71.5038
      16 -71.5033      17 -71.4505      18 -71.4937      19 -71.4623      20 -71.4833
      21 -71.5010      22 -71.5012      23 -71.4833      24 -71.4627      25 -71.4930
      26 -71.4921      27 -71.5395      28 -71.5395      29 -71.4923      30 -71.4936
      31 -71.5090      32 -71.4872      33 -71.5119      34 -71.5119      35 -71.4874
      36 -71.5096      37 -71.7548      38 -71.7390      39 -71.6944      40 -71.6950
      41 -71.7397      42 -71.7558      43 -71.7406      44 -71.7256      45 -71.7061
      46 -71.7067      47 -71.7263      48 -71.7416      49 -71.7113      50 -71.7278
      51 -71.7014      52 -71.7020      53 -71.7285      54 -71.7121      55 -71.7003
      56 -71.6924      57 -71.6938      58 -71.6931      59 -71.6921      60 -71.7000
      61 -71.7557      62 -71.6984      63 -71.6941      64 -71.6934      65 -71.6982
      66 -71.7558      67 -71.7366      68 -71.6865      69 -71.6947      70 -71.6941
      71 -71.6862      72 -71.7367      73 -71.3172      74 -71.0881      75 -71.1489
      76 -71.1488      77 -71.0883      78 -71.3176      79 -44.6587      80 -44.5847
      81 -44.6218      82 -44.6217      83 -44.5848      84 -44.6592      85 -44.7131
      86 -44.5984      87 -44.6081      88 -44.6079      89 -44.5984      90 -44.7136
      91 -44.6131      92 -44.5886      93 -44.6296      94 -44.6295      95 -44.5887
      96 -44.6132      97 -44.7891      98 -44.9465      99 -44.8820     100 -44.9469
     101 -44.7899     102 -44.8825     103 -44.8410     104 -44.8624     105 -44.9013
     106 -44.9005     107 -44.8621     108 -44.8406     109 -86.5601     110 -86.5402
     111 -86.5327     112 -86.5325     113 -86.5401     114 -86.5603     115 -86.5833
     116 -86.5441     117 -86.5374     118 -86.5371     119 -86.5441     120 -86.5835
     121 -86.5668     122 -86.5364     123 -86.5460     124 -86.5457     125 -86.5364
     126 -86.5669     127 -35.7932     128 -35.7637     129 -36.2119     130 -36.2112
     131 -35.7637     132 -35.7934
 
 
 
 E-fermi :   2.0573     XC(G=0): -10.0062     alpha+bet :-11.5698


 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -36.0538      2.00000
      2     -36.0535      2.00000
      3     -36.0169      2.00000
      4     -36.0161      2.00000
      5     -35.9970      2.00000
      6     -35.9965      2.00000
      7     -35.9839      2.00000
      8     -35.9835      2.00000
      9     -35.9582      2.00000
     10     -35.9578      2.00000
     11     -35.9124      2.00000
     12     -35.9116      2.00000
     13     -35.8321      2.00000
     14     -35.8316      2.00000
     15     -35.7873      2.00000
     16     -35.7868      2.00000
     17     -35.7529      2.00000
     18     -35.7527      2.00000
     19     -35.7447      2.00000
     20     -35.7446      2.00000
     21     -35.7427      2.00000
     22     -35.7426      2.00000
     23     -35.7328      2.00000
     24     -35.7327      2.00000
     25     -35.7217      2.00000
     26     -35.7210      2.00000
     27     -35.7122      2.00000
     28     -35.7120      2.00000
     29     -35.7088      2.00000
     30     -35.7079      2.00000
     31     -18.3219      2.00000
     32     -18.3017      2.00000
     33     -18.2952      2.00000
     34     -18.2860      2.00000
     35     -18.2692      2.00000
     36     -18.2583      2.00000
     37     -18.2581      2.00000
     38     -18.2482      2.00000
     39     -18.2438      2.00000
     40     -18.2207      2.00000
     41     -18.2194      2.00000
     42     -18.1717      2.00000
     43     -18.1700      2.00000
     44     -18.1569      2.00000
     45     -18.1485      2.00000
     46     -18.1478      2.00000
     47     -18.0746      2.00000
     48     -18.0606      2.00000
     49     -17.5641      2.00000
     50     -17.4515      2.00000
     51     -17.4431      2.00000
     52     -17.3006      2.00000
     53     -17.2952      2.00000
     54     -17.2723      2.00000
     55     -17.2451      2.00000
     56     -17.2427      2.00000
     57     -17.2339      2.00000
     58     -17.2337      2.00000
     59     -17.2276      2.00000
     60     -17.2265      2.00000
     61     -17.2107      2.00000
     62     -17.1849      2.00000
     63     -17.1847      2.00000
     64     -17.1796      2.00000
     65     -17.1791      2.00000
     66     -17.1727      2.00000
     67     -17.1607      2.00000
     68     -17.1470      2.00000
     69     -17.1297      2.00000
     70     -17.1119      2.00000
     71     -17.1074      2.00000
     72     -17.1065      2.00000
     73     -17.0863      2.00000
     74     -17.0860      2.00000
     75     -17.0806      2.00000
     76     -17.0769      2.00000
     77     -17.0750      2.00000
     78     -17.0723      2.00000
     79     -17.0702      2.00000
     80     -17.0546      2.00000
     81     -17.0523      2.00000
     82     -17.0446      2.00000
     83     -17.0435      2.00000
     84     -17.0392      2.00000
     85     -17.0382      2.00000
     86     -17.0285      2.00000
     87     -17.0277      2.00000
     88     -17.0041      2.00000
     89     -16.9921      2.00000
     90     -16.9624      2.00000
     91     -16.9614      2.00000
     92     -16.9520      2.00000
     93     -16.9347      2.00000
     94     -16.9333      2.00000
     95     -16.9248      2.00000
     96     -16.9233      2.00000
     97     -16.9121      2.00000
     98     -16.8958      2.00000
     99     -16.8916      2.00000
    100     -16.8905      2.00000
    101     -16.8877      2.00000
    102     -16.8823      2.00000
    103     -16.8801      2.00000
    104     -16.8768      2.00000
    105     -16.8730      2.00000
    106     -16.8672      2.00000
    107     -16.8623      2.00000
    108     -16.8620      2.00000
    109     -16.8562      2.00000
    110     -16.8505      2.00000
    111     -16.8493      2.00000
    112     -16.8452      2.00000
    113     -16.8423      2.00000
    114     -16.8386      2.00000
    115     -16.8358      2.00000
    116     -16.8042      2.00000
    117     -16.8014      2.00000
    118     -16.7914      2.00000
    119     -16.7814      2.00000
    120     -16.7748      2.00000
    121     -16.7703      2.00000
    122     -16.7374      2.00000
    123     -16.7307      2.00000
    124     -16.7001      2.00000
    125     -16.6963      2.00000
    126     -16.6941      2.00000
    127     -16.6875      2.00000
    128     -16.6833      2.00000
    129     -16.6810      2.00000
    130     -16.6748      2.00000
    131     -16.6430      2.00000
    132     -16.6429      2.00000
    133     -16.6404      2.00000
    134     -16.6305      2.00000
    135     -16.6140      2.00000
    136     -16.6109      2.00000
    137     -16.5948      2.00000
    138     -16.5908      2.00000
    139     -15.5865      2.00000
    140     -15.4466      2.00000
    141     -15.4428      2.00000
    142     -15.4325      2.00000
    143     -15.4224      2.00000
    144     -15.3923      2.00000
    145     -15.3826      2.00000
    146     -15.3787      2.00000
    147     -15.3711      2.00000
    148     -15.3596      2.00000
    149     -15.3509      2.00000
    150     -15.3482      2.00000
    151     -15.3246      2.00000
    152     -15.3175      2.00000
    153     -15.3143      2.00000
    154     -15.3045      2.00000
    155     -15.2503      2.00000
    156     -15.2454      2.00000
    157     -15.2384      2.00000
    158     -15.2329      2.00000
    159     -15.2308      2.00000
    160     -15.2226      2.00000
    161     -15.2219      2.00000
    162     -15.2055      2.00000
    163     -15.2035      2.00000
    164     -15.1920      2.00000
    165     -15.1885      2.00000
    166     -15.1869      2.00000
    167     -15.1822      2.00000
    168     -15.1768      2.00000
    169     -15.1710      2.00000
    170     -15.1688      2.00000
    171     -15.1681      2.00000
    172     -15.1602      2.00000
    173     -15.1457      2.00000
    174     -15.1384      2.00000
    175     -15.1100      2.00000
    176     -15.0994      2.00000
    177     -15.0935      2.00000
    178     -15.0872      2.00000
    179     -15.0839      2.00000
    180     -15.0829      2.00000
    181     -15.0787      2.00000
    182     -15.0595      2.00000
    183     -15.0520      2.00000
    184     -15.0421      2.00000
    185     -15.0390      2.00000
    186     -15.0352      2.00000
    187     -15.0311      2.00000
    188     -15.0165      2.00000
    189     -15.0112      2.00000
    190     -14.9640      2.00000
    191     -14.9509      2.00000
    192     -14.9476      2.00000
    193     -14.9312      2.00000
    194     -14.8080      2.00000
    195     -14.7415      2.00000
    196     -14.7196      2.00000
    197     -14.6521      2.00000
    198     -14.6391      2.00000
    199      -5.3282      2.00000
    200      -5.1840      2.00000
    201      -5.1758      2.00000
    202      -5.0013      2.00000
    203      -4.9969      2.00000
    204      -4.9360      2.00000
    205      -4.9252      2.00000
    206      -4.9145      2.00000
    207      -4.9048      2.00000
    208      -4.9047      2.00000
    209      -4.8935      2.00000
    210      -4.8546      2.00000
    211      -4.8457      2.00000
    212      -4.8264      2.00000
    213      -4.8203      2.00000
    214      -4.8185      2.00000
    215      -4.8179      2.00000
    216      -4.8154      2.00000
    217      -3.2896      2.00000
    218      -3.1329      2.00000
    219      -3.0822      2.00000
    220      -3.0741      2.00000
    221      -3.0360      2.00000
    222      -3.0210      2.00000
    223      -3.0197      2.00000
    224      -3.0177      2.00000
    225      -3.0038      2.00000
    226      -2.9955      2.00000
    227      -2.9952      2.00000
    228      -2.9800      2.00000
    229      -2.9787      2.00000
    230      -2.9706      2.00000
    231      -2.9642      2.00000
    232      -2.9327      2.00000
    233      -2.9292      2.00000
    234      -2.9272      2.00000
    235      -2.8660      2.00000
    236      -2.8427      2.00000
    237      -2.8152      2.00000
    238      -2.7818      2.00000
    239      -2.7723      2.00000
    240      -2.7521      2.00000
    241      -2.7487      2.00000
    242      -2.7174      2.00000
    243      -2.6921      2.00000
    244      -2.6574      2.00000
    245      -2.6535      2.00000
    246      -2.6402      2.00000
    247      -2.6395      2.00000
    248      -2.6316      2.00000
    249      -2.6066      2.00000
    250      -2.5997      2.00000
    251      -2.5732      2.00000
    252      -2.5585      2.00000
    253      -2.5525      2.00000
    254      -2.5490      2.00000
    255      -2.5439      2.00000
    256      -2.5411      2.00000
    257      -2.4882      2.00000
    258      -2.4806      2.00000
    259      -2.4714      2.00000
    260      -2.4649      2.00000
    261      -2.4596      2.00000
    262      -2.4522      2.00000
    263      -2.4433      2.00000
    264      -2.4374      2.00000
    265      -2.4208      2.00000
    266      -2.4180      2.00000
    267      -2.4117      2.00000
    268      -2.4109      2.00000
    269      -2.4002      2.00000
    270      -2.3586      2.00000
    271      -2.3376      2.00000
    272      -2.3174      2.00000
    273      -2.3144      2.00000
    274      -2.1568      2.00000
    275      -1.8671      2.00000
    276      -1.7550      2.00000
    277      -1.1061      2.00000
    278      -1.0876      2.00000
    279      -1.0846      2.00000
    280      -1.0633      2.00000
    281      -1.0435      2.00000
    282      -1.0093      2.00000
    283      -0.8873      2.00000
    284      -0.8711      2.00000
    285      -0.8677      2.00000
    286      -0.8602      2.00000
    287      -0.7953      2.00000
    288      -0.7841      2.00000
    289      -0.7420      2.00000
    290      -0.7382      2.00000
    291      -0.7183      2.00000
    292      -0.6938      2.00000
    293      -0.6850      2.00000
    294      -0.6801      2.00000
    295      -0.6744      2.00000
    296      -0.6682      2.00000
    297      -0.6591      2.00000
    298      -0.6142      2.00000
    299      -0.5288      2.00000
    300      -0.5184      2.00000
    301      -0.5093      2.00000
    302      -0.5089      2.00000
    303      -0.5061      2.00000
    304      -0.4959      2.00000
    305      -0.4899      2.00000
    306      -0.4671      2.00000
    307      -0.4633      2.00000
    308      -0.4625      2.00000
    309      -0.4602      2.00000
    310      -0.4511      2.00000
    311      -0.4341      2.00000
    312      -0.4047      2.00000
    313      -0.3980      2.00000
    314      -0.3850      2.00000
    315      -0.3684      2.00000
    316      -0.3565      2.00000
    317      -0.3539      2.00000
    318      -0.3472      2.00000
    319      -0.3450      2.00000
    320      -0.3296      2.00000
    321      -0.3190      2.00000
    322      -0.3093      2.00000
    323      -0.3010      2.00000
    324      -0.2770      2.00000
    325      -0.2674      2.00000
    326      -0.2645      2.00000
    327      -0.2574      2.00000
    328      -0.2441      2.00000
    329      -0.0638      2.00000
    330      -0.0536      2.00000
    331       0.0118      2.00000
    332       0.0191      2.00000
    333       0.0388      2.00000
    334       0.0453      2.00000
    335       0.0473      2.00000
    336       0.0495      2.00000
    337       0.0531      2.00000
    338       0.0934      2.00000
    339       0.1057      2.00000
    340       0.1221      2.00000
    341       0.1228      2.00000
    342       0.1275      2.00000
    343       0.1435      2.00000
    344       0.1780      2.00000
    345       0.1783      2.00000
    346       0.1801      2.00000
    347       0.1933      2.00000
    348       0.1999      2.00000
    349       0.2029      2.00000
    350       0.2032      2.00000
    351       0.2336      2.00000
    352       0.2364      2.00000
    353       0.2533      2.00000
    354       0.2709      2.00000
    355       0.2714      2.00000
    356       0.2815      2.00000
    357       0.2855      2.00000
    358       0.3064      2.00000
    359       0.3768      2.00000
    360       0.3925      2.00000
    361       0.3991      2.00000
    362       0.4078      2.00000
    363       0.4216      2.00000
    364       0.4613      2.00000
    365       0.4703      2.00000
    366       0.6839      2.00000
    367       0.8727      2.00000
    368       0.8833      2.00000
    369       0.9194      2.00000
    370       0.9354      2.00000
    371       0.9529      2.00000
    372       0.9662      2.00000
    373       0.9721      2.00000
    374       0.9756      2.00000
    375       0.9899      2.00000
    376       0.9939      2.00000
    377       1.0224      2.00000
    378       1.0322      2.00000
    379       1.0644      2.00000
    380       1.1174      2.00000
    381       1.1383      2.00000
    382       1.1885      2.00000
    383       1.1906      2.00000
    384       1.2082      2.00000
    385       1.2372      2.00000
    386       1.2468      2.00000
    387       1.2510      2.00000
    388       1.2530      2.00000
    389       1.2546      2.00000
    390       1.2621      2.00000
    391       1.2664      2.00000
    392       1.2702      2.00000
    393       1.2963      2.00000
    394       1.3025      2.00000
    395       1.3074      2.00000
    396       1.3120      2.00000
    397       1.3142      2.00000
    398       1.3386      2.00000
    399       1.3577      2.00000
    400       1.3779      2.00000
    401       1.3896      2.00000
    402       1.3917      2.00000
    403       1.3988      2.00000
    404       1.4220      2.00000
    405       1.4254      2.00000
    406       1.4490      2.00000
    407       1.4514      2.00000
    408       1.4799      2.00000
    409       1.4914      2.00000
    410       1.5230      2.00000
    411       1.5368      2.00000
    412       1.5435      2.00000
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    522       9.8700      0.00000

 k-point     3 :       0.0000    0.5000    0.0000
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      2     -36.0534      2.00000
      3     -36.0169      2.00000
      4     -36.0161      2.00000
      5     -35.9970      2.00000
      6     -35.9965      2.00000
      7     -35.9839      2.00000
      8     -35.9835      2.00000
      9     -35.9582      2.00000
     10     -35.9578      2.00000
     11     -35.9124      2.00000
     12     -35.9116      2.00000
     13     -35.8321      2.00000
     14     -35.8316      2.00000
     15     -35.7873      2.00000
     16     -35.7868      2.00000
     17     -35.7529      2.00000
     18     -35.7527      2.00000
     19     -35.7447      2.00000
     20     -35.7446      2.00000
     21     -35.7427      2.00000
     22     -35.7426      2.00000
     23     -35.7328      2.00000
     24     -35.7327      2.00000
     25     -35.7217      2.00000
     26     -35.7210      2.00000
     27     -35.7122      2.00000
     28     -35.7120      2.00000
     29     -35.7088      2.00000
     30     -35.7079      2.00000
     31     -18.3212      2.00000
     32     -18.3084      2.00000
     33     -18.2977      2.00000
     34     -18.2965      2.00000
     35     -18.2830      2.00000
     36     -18.2761      2.00000
     37     -18.2634      2.00000
     38     -18.2422      2.00000
     39     -18.2349      2.00000
     40     -18.2092      2.00000
     41     -18.2058      2.00000
     42     -18.2029      2.00000
     43     -18.1594      2.00000
     44     -18.1552      2.00000
     45     -18.1357      2.00000
     46     -18.1328      2.00000
     47     -18.1159      2.00000
     48     -18.0350      2.00000
     49     -17.4120      2.00000
     50     -17.3962      2.00000
     51     -17.3716      2.00000
     52     -17.3635      2.00000
     53     -17.3496      2.00000
     54     -17.3470      2.00000
     55     -17.2638      2.00000
     56     -17.2483      2.00000
     57     -17.2393      2.00000
     58     -17.2379      2.00000
     59     -17.2217      2.00000
     60     -17.2120      2.00000
     61     -17.2110      2.00000
     62     -17.2024      2.00000
     63     -17.1887      2.00000
     64     -17.1886      2.00000
     65     -17.1803      2.00000
     66     -17.1610      2.00000
     67     -17.1500      2.00000
     68     -17.1471      2.00000
     69     -17.1377      2.00000
     70     -17.1270      2.00000
     71     -17.1248      2.00000
     72     -17.1191      2.00000
     73     -17.1157      2.00000
     74     -17.1096      2.00000
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     77     -17.0760      2.00000
     78     -17.0598      2.00000
     79     -17.0577      2.00000
     80     -17.0506      2.00000
     81     -17.0482      2.00000
     82     -17.0428      2.00000
     83     -17.0415      2.00000
     84     -17.0352      2.00000
     85     -17.0154      2.00000
     86     -17.0150      2.00000
     87     -17.0040      2.00000
     88     -16.9906      2.00000
     89     -16.9841      2.00000
     90     -16.9758      2.00000
     91     -16.9547      2.00000
     92     -16.9515      2.00000
     93     -16.9389      2.00000
     94     -16.9336      2.00000
     95     -16.9230      2.00000
     96     -16.9177      2.00000
     97     -16.9103      2.00000
     98     -16.9053      2.00000
     99     -16.8974      2.00000
    100     -16.8969      2.00000
    101     -16.8905      2.00000
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    103     -16.8844      2.00000
    104     -16.8774      2.00000
    105     -16.8738      2.00000
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    110     -16.8459      2.00000
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    120     -16.7806      2.00000
    121     -16.7725      2.00000
    122     -16.7677      2.00000
    123     -16.7306      2.00000
    124     -16.7199      2.00000
    125     -16.7188      2.00000
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    127     -16.6845      2.00000
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    177     -15.0841      2.00000
    178     -15.0794      2.00000
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    180     -15.0690      2.00000
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    183     -15.0531      2.00000
    184     -15.0498      2.00000
    185     -15.0495      2.00000
    186     -15.0386      2.00000
    187     -15.0348      2.00000
    188     -14.9974      2.00000
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    192     -14.9502      2.00000
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    194     -14.7973      2.00000
    195     -14.7252      2.00000
    196     -14.7137      2.00000
    197     -14.6521      2.00000
    198     -14.6425      2.00000
    199      -5.1998      2.00000
    200      -5.1200      2.00000
    201      -5.0906      2.00000
    202      -5.0785      2.00000
    203      -5.0033      2.00000
    204      -4.9968      2.00000
    205      -4.9902      2.00000
    206      -4.9411      2.00000
    207      -4.9253      2.00000
    208      -4.9207      2.00000
    209      -4.9110      2.00000
    210      -4.9075      2.00000
    211      -4.8534      2.00000
    212      -4.8382      2.00000
    213      -4.8279      2.00000
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    216      -4.7392      2.00000
    217      -3.3008      2.00000
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    219      -3.2500      2.00000
    220      -3.2159      2.00000
    221      -3.2065      2.00000
    222      -3.1938      2.00000
    223      -3.1908      2.00000
    224      -3.0246      2.00000
    225      -2.9946      2.00000
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    229      -2.9520      2.00000
    230      -2.9191      2.00000
    231      -2.8793      2.00000
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    233      -2.8707      2.00000
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    235      -2.8553      2.00000
    236      -2.8514      2.00000
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    239      -2.8221      2.00000
    240      -2.7983      2.00000
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    370       0.9088      2.00000
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    522       9.8621      0.00000

 k-point     4 :       0.5000    0.5000    0.0000
  band No.  band energies     occupation 
      1     -36.0538      2.00000
      2     -36.0534      2.00000
      3     -36.0169      2.00000
      4     -36.0161      2.00000
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      6     -35.9965      2.00000
      7     -35.9839      2.00000
      8     -35.9835      2.00000
      9     -35.9582      2.00000
     10     -35.9578      2.00000
     11     -35.9124      2.00000
     12     -35.9116      2.00000
     13     -35.8321      2.00000
     14     -35.8316      2.00000
     15     -35.7873      2.00000
     16     -35.7868      2.00000
     17     -35.7529      2.00000
     18     -35.7527      2.00000
     19     -35.7447      2.00000
     20     -35.7446      2.00000
     21     -35.7427      2.00000
     22     -35.7426      2.00000
     23     -35.7328      2.00000
     24     -35.7327      2.00000
     25     -35.7217      2.00000
     26     -35.7210      2.00000
     27     -35.7122      2.00000
     28     -35.7120      2.00000
     29     -35.7088      2.00000
     30     -35.7079      2.00000
     31     -18.3207      2.00000
     32     -18.3187      2.00000
     33     -18.2963      2.00000
     34     -18.2937      2.00000
     35     -18.2843      2.00000
     36     -18.2817      2.00000
     37     -18.2306      2.00000
     38     -18.2305      2.00000
     39     -18.2269      2.00000
     40     -18.2240      2.00000
     41     -18.2175      2.00000
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    522       9.8715      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
 12.377 -15.075   0.024  -0.065  -0.043  -0.031   0.082   0.054
-15.075  18.382  -0.031   0.083   0.055   0.039  -0.104  -0.069
  0.024  -0.031  -8.569   0.026   0.020  10.311  -0.035  -0.027
 -0.065   0.083   0.026  -8.644  -0.054  -0.035  10.411   0.072
 -0.043   0.055   0.020  -0.054  -8.600  -0.027   0.072  10.353
 -0.031   0.039  10.311  -0.035  -0.027 -12.258   0.048   0.036
  0.082  -0.104  -0.035  10.411   0.072   0.048 -12.393  -0.096
  0.054  -0.069  -0.027   0.072  10.353   0.036  -0.096 -12.315
 total augmentation occupancy for first ion, spin component:           1
  2.915   0.520  -0.090   0.246   0.167  -0.039   0.108   0.073
  0.520   0.137  -0.085   0.231   0.154  -0.021   0.060   0.040
 -0.090  -0.085   2.209  -0.038  -0.044   0.263  -0.037  -0.031
  0.246   0.231  -0.038   2.371   0.111  -0.037   0.375   0.080
  0.167   0.154  -0.044   0.111   2.260  -0.031   0.080   0.306
 -0.039  -0.021   0.263  -0.037  -0.031   0.036  -0.011  -0.009
  0.108   0.060  -0.037   0.375   0.080  -0.011   0.069   0.024
  0.073   0.040  -0.031   0.080   0.306  -0.009   0.024   0.049


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


    CHARGE:  cpu time    0.05: real time    0.04
    FORLOC:  cpu time    0.01: real time    0.01
    FORNL :  cpu time    0.44: real time    0.44
    STRESS:  cpu time    1.33: real time    1.33
    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  3158.96112  3158.96112  3158.96112
  Ewald  -16828.29895-16860.85405-15852.87077    17.63599    20.36774   -57.83526
  Hartree  5624.75924  5605.42248  6060.13510     8.41124    10.08234   -12.22453
  E(xc)   -4053.13296 -4053.26646 -4048.52959     0.05808     0.00503    -0.26531
  Local   -2058.03239 -2011.71353 -3389.37505   -24.98349   -30.95367    53.13656
  n-local -2180.15863 -2181.05290 -2195.65781    -0.08507     0.48028     0.27865
  augment  1163.92237  1164.38377  1164.11816    -0.02055    -0.00499     1.04246
  Kinetic 15125.02660 15134.39777 15057.31148    -0.45996    -0.26376    16.46778
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total     -46.95359   -43.72181   -45.90736     0.55624    -0.28704     0.60036
  in kB     -45.91465   -42.75438   -44.89157     0.54393    -0.28069     0.58708
  external pressure =      -44.52 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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   -.827E+01 -.395E+02 0.752E+01   0.937E+01 0.386E+02 -.739E+01   -.110E+01 0.810E+00 -.125E+00   -.352E-03 0.932E-03 -.613E-03
   -.855E+01 -.407E+02 0.150E+00   0.942E+01 0.401E+02 -.241E+00   -.864E+00 0.627E+00 0.818E-01   -.192E-03 0.634E-03 0.447E-03
   -.378E+02 -.108E+02 -.431E+01   0.378E+02 0.946E+01 0.416E+01   -.786E-02 0.132E+01 0.147E+00   -.615E-03 -.860E-03 -.546E-03
   -.399E+02 -.115E+02 -.636E+01   0.397E+02 0.101E+02 0.623E+01   0.205E+00 0.137E+01 0.130E+00   -.449E-03 -.232E-03 0.107E-02
   -.413E+02 -.134E+02 0.866E+01   0.412E+02 0.122E+02 -.858E+01   0.619E-01 0.119E+01 -.859E-01   -.500E-03 -.603E-03 -.173E-03
   0.413E+02 0.134E+02 -.867E+01   -.412E+02 -.122E+02 0.859E+01   -.573E-01 -.118E+01 0.874E-01   -.431E-03 0.667E-04 0.247E-03
   0.399E+02 0.114E+02 0.636E+01   -.397E+02 -.101E+02 -.623E+01   -.202E+00 -.137E+01 -.131E+00   -.457E-03 -.268E-03 -.113E-02
   0.378E+02 0.108E+02 0.431E+01   -.378E+02 -.944E+01 -.416E+01   0.122E-01 -.132E+01 -.146E+00   -.262E-03 0.260E-03 0.484E-03
   0.299E+02 -.292E+02 -.384E+01   -.287E+02 0.298E+02 0.371E+01   -.123E+01 -.639E+00 0.137E+00   0.758E-03 -.381E-04 -.897E-03
   0.307E+02 -.285E+02 -.779E+01   -.294E+02 0.291E+02 0.758E+01   -.130E+01 -.519E+00 0.200E+00   0.459E-03 -.774E-04 -.386E-04
   0.314E+02 -.301E+02 0.859E+01   -.303E+02 0.305E+02 -.852E+01   -.101E+01 -.457E+00 -.644E-01   0.610E-05 -.314E-03 -.125E-03
   -.313E+02 0.301E+02 -.857E+01   0.303E+02 -.305E+02 0.851E+01   0.101E+01 0.460E+00 0.641E-01   0.947E-03 -.211E-03 0.231E-03
   -.307E+02 0.285E+02 0.778E+01   0.294E+02 -.290E+02 -.757E+01   0.129E+01 0.521E+00 -.197E+00   0.421E-03 -.432E-03 -.117E-03
   -.299E+02 0.292E+02 0.384E+01   0.286E+02 -.298E+02 -.371E+01   0.123E+01 0.643E+00 -.136E+00   0.156E-03 -.443E-03 0.859E-03
   -.104E+01 -.297E+00 0.721E+02   0.121E+01 0.344E+00 -.800E+02   -.161E+00 -.519E-01 0.784E+01   0.253E-04 -.168E-05 -.141E-04
   -.727E-01 0.965E-01 -.707E+02   0.995E-01 -.103E+00 0.786E+02   -.263E-01 0.467E-02 -.789E+01   0.123E-04 0.130E-04 -.116E-03
   0.212E+02 0.125E+01 -.654E+02   -.243E+02 -.152E+01 0.726E+02   0.311E+01 0.270E+00 -.714E+01   0.226E-04 -.534E-04 0.126E-03
   -.211E+02 -.125E+01 0.655E+02   0.242E+02 0.152E+01 -.726E+02   -.310E+01 -.269E+00 0.714E+01   -.322E-04 0.581E-04 -.104E-03
   0.799E-01 -.100E+00 0.707E+02   -.107E+00 0.107E+00 -.786E+02   0.272E-01 -.516E-02 0.789E+01   -.225E-04 -.156E-04 0.139E-03
   0.105E+01 0.294E+00 -.721E+02   -.122E+01 -.342E+00 0.800E+02   0.162E+00 0.516E-01 -.784E+01   -.350E-04 0.136E-05 0.501E-05
 -----------------------------------------------------------------------------------------------
   0.526E-01 -.345E-02 0.865E-02   -.419E-12 0.589E-12 0.242E-12   -.533E-01 0.302E-02 -.981E-02   -.480E-04 -.744E-04 0.233E-03
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      2.82115      0.69705      0.50053         0.000371      0.000347      0.010257
      2.95466      0.74718      7.35442        -0.003439     -0.001047      0.003822
      2.82167      0.67532     14.31537         0.001882     -0.004822      0.011632
      1.95578      7.59693      6.41923        -0.001959      0.005677     -0.011032
      1.82306      7.52535     13.38010         0.003078      0.001232     -0.004481
      1.95658      7.57554     20.23393        -0.000892      0.000227     -0.011049
      7.51243      2.14344      0.46162         0.001271     -0.002184     -0.011074
      7.44212      2.17076      7.36729         0.001009      0.007052      0.000638
      7.56256      2.12367     14.31695         0.001305     -0.000799     -0.005669
     -2.78507      6.14883      6.41760        -0.001647      0.000250      0.005581
     -2.66453      6.10167     13.36727        -0.001250     -0.006926     -0.000555
     -2.73496      6.12899     20.27299        -0.001641      0.001183      0.009499
      3.94598      5.40942      0.45050         0.005891      0.001447     -0.010590
      3.94246      5.34401      7.36085         0.001662      0.000717     -0.001742
      3.94110      5.45058     14.29517        -0.002973      0.000434     -0.000204
      0.83648      2.82184      6.43934         0.003566     -0.000503     -0.000373
      0.83511      2.92832     13.37370        -0.000634     -0.000514      0.000492
      0.83142      2.86292     20.28406        -0.005511     -0.001183      0.009547
      1.87323      7.55141      3.91392        -0.010010      0.006171     -0.000631
      1.98951      7.62630     10.88705        -0.010856     -0.002477     -0.004248
      1.85067      7.53721     17.72913        -0.003433      0.015975      0.022549
      2.92662      0.73509      3.00534         0.002944     -0.015353     -0.021478
      2.78812      0.64617      9.84746         0.010626      0.002314      0.004510
      2.90430      0.72102     16.82071         0.010459     -0.005498      0.000683
     -2.68108      6.11008      3.92023        -0.002311      0.010637      0.000026
     -2.77890      6.16389     10.86781        -0.004060      0.011358      0.001468
     -2.77278      6.17308     17.76849        -0.002591      0.011029      0.002348
      7.55013      2.09949      2.96612         0.002340     -0.011502     -0.001730
      7.55668      2.10850      9.86673         0.003684     -0.011613     -0.001045
      7.45857      2.16234     16.81435         0.001924     -0.010737     -0.000594
      0.82432      2.88889      3.93972         0.004925     -0.005859     -0.006626
      0.82131      2.75129     10.87828         0.006947     -0.001586     -0.002388
      0.83507      2.77595     17.78222         0.000942     -0.001513     -0.003498
      3.94239      5.49634      2.95235        -0.000349      0.001582      0.003665
      3.95631      5.52117      9.85625        -0.006868      0.001398      0.002559
      3.95319      5.38349     16.79477        -0.004207      0.005829      0.007321
     -0.85657      4.03413      1.73651         0.010519      0.000838     -0.005745
     -0.83994      4.02082      8.62634        -0.001073      0.000697      0.004042
     -0.84725      4.04129     15.57710        -0.004332     -0.001867     -0.002179
      5.62484      4.23113      5.15750         0.001973     -0.000325      0.002289
      5.61761      4.25164     12.10817        -0.001256     -0.002631     -0.003755
      5.63391      4.23844     18.99806        -0.013211     -0.003338      0.005548
      1.70269      5.51055      1.71014         0.018831     -0.006890     -0.002620
      1.71266      5.53747      8.63350         0.001972     -0.001457     -0.007962
      1.70671      5.50420     15.55072         0.007063      0.000244     -0.000167
      3.07083      2.76826      5.18377        -0.004034     -0.001399      0.000143
      3.06490      2.73485     12.10107         0.001105      0.000371      0.008015
      3.07469      2.76196     19.02444        -0.014852      0.005727      0.002423
     -0.88476      6.98902      1.73350         0.001812      0.022539      0.008663
     -0.87061      6.98337      8.61129        -0.002680     -0.002273      0.004579
     -0.85679      6.99785     15.55718         0.000627     -0.002435      0.002889
      5.63444      1.27460      5.17747        -0.000988      0.004633     -0.002865
      5.64829      1.28905     12.12321         0.001890      0.005726     -0.004304
      5.66225      1.28341     19.00097        -0.002335     -0.019433     -0.008635
      5.03325      1.01211      1.67327        -0.009953     -0.010808     -0.001667
      5.02823      1.01646      8.72823         0.000437     -0.002103     -0.003184
      5.01522      1.04283     15.51043        -0.003422     -0.002657     -0.015273
     -0.23773      7.22966      5.22406         0.004518      0.004012      0.015438
     -0.25057      7.25597     12.00635         0.000283      0.002944      0.003219
     -0.25580      7.26036     19.06151         0.011376      0.011799      0.001442
      6.14460      3.80245      1.75513        -0.014273      0.008859      0.008245
      6.15143      3.85147      8.70023        -0.000448     -0.000689      0.008052
      6.14723      3.84212     15.50593        -0.004387      0.004205      0.009578
     -1.36966      4.43039      5.22868         0.003557     -0.004430     -0.009523
     -1.37374      4.42096     12.03447        -0.000406      0.000716     -0.008267
     -1.36725      4.47001     18.97930         0.013559     -0.008766     -0.008243
      3.17675      3.41362      1.75577        -0.008268     -0.003746      0.005914
      3.14485      3.40724      8.73133        -0.002205      0.000690     -0.003516
      3.15441      3.38930     15.51627        -0.004325     -0.000772      0.004603
      1.62307      4.88313      5.21822         0.005160     -0.000577     -0.004805
      1.63279      4.86515     12.00329         0.002524     -0.001222      0.003442
      1.60053      4.85877     18.97877         0.008691      0.002786     -0.005871
      0.05832      0.00367      1.61693        -0.001104      0.000778     -0.005260
     -0.00112      0.00256      8.26618         0.004225     -0.000045     -0.005945
     -4.79084      8.26702     15.79388         0.006434      0.004206      0.008913
      0.01618      0.00539      4.94077        -0.006675     -0.004154     -0.009993
     -4.77338      8.26984     12.46828        -0.004287      0.000172      0.006743
     -0.05722     -0.00367     19.11767         0.000898     -0.001104      0.005964
      1.20738      2.13975      1.77786         0.004359     -0.004852      0.007489
      1.18612      2.04311      8.64972         0.002259     -0.002867     -0.000317
      1.18369      2.07428     15.54552         0.007097     -0.008718     -0.000485
      3.59382      6.19811      5.18906        -0.007633      0.009052      0.000282
      3.59153      6.22933     12.08480        -0.002919      0.003119      0.000190
      3.57006      6.13239     18.95662        -0.004849      0.005329     -0.007408
      7.19175     -0.01002      1.72847        -0.006186     -0.002199     -0.010541
      7.19155      0.00463      8.65052        -0.003907     -0.001712     -0.006574
      7.14536      0.00620     15.53930        -0.006924     -0.008472      0.006717
      2.40820     -0.00615      5.19528         0.006919      0.007679     -0.006822
     -2.41388      8.26780     12.08403         0.003704      0.001160      0.006419
      2.36161      0.01006     19.00622         0.006124      0.001477      0.010791
     -3.56084      6.14771      1.76046        -0.000807      0.010134      0.000972
      5.95440      6.22915      8.64229         0.000668      0.002361      0.007250
     -3.58078      6.20216     15.53700         0.000186      0.004782     -0.007763
     -1.19389      2.07036      5.19755         0.000511     -0.004419      0.007739
     -1.17678      2.04323     12.09229        -0.000146     -0.001862     -0.007382
     -1.21396      2.12486     18.97406         0.001544     -0.010072     -0.000612
      0.00886      5.50392      6.92834         0.001012      0.002113     -0.001120
      0.00659      5.51330     13.81214        -0.001748      0.000422     -0.002099
     -0.01279      5.50881      0.01221        -0.002338     -0.004203      0.002725
      4.77101      2.75910      6.92245         0.001765     -0.000293      0.002296
      4.76883      2.76855     13.80620        -0.001186     -0.002036      0.000970
      4.79009      2.76354     20.72236         0.002413      0.004187     -0.002191
      4.76547      2.70991      3.47058        -0.008155     -0.007186      0.003719
      4.79202      2.76228     10.40370        -0.004864     -0.012630     -0.000204
      4.78172      2.74671     17.27305        -0.008319      0.000011     -0.002702
     -0.00428      5.52576      3.46146         0.008326     -0.000074      0.002776
     -0.01440      5.51012     10.33086         0.004850      0.012726      0.000055
      0.01206      5.56262     17.26403         0.008312      0.007354     -0.004276
      3.66839      0.25077      1.72597        -0.001801     -0.019883      0.009208
      3.67334      0.24421      8.63637        -0.000156      0.007679     -0.004981
      3.66565      0.25434     15.54975        -0.004285     -0.001222      0.010233
      1.11188      8.01816      5.18486         0.003476     -0.004155     -0.010649
      1.10432      8.02829     12.09814        -0.000172     -0.013006      0.005343
      1.10908      8.02174     19.00859         0.001975      0.014393     -0.009200
      7.50792      3.03840      1.72941         0.003080      0.012249      0.003607
      7.49614      3.05883      8.63934         0.002497     -0.002155     -0.001548
      7.50201      3.06554     15.55069        -0.001669     -0.004281     -0.004178
     -2.72454      5.20687      5.18390         0.006523      0.007632      0.004509
     -2.71850      5.21357     12.09524         0.001379      0.004597      0.000934
     -2.73060      5.23404     19.00513         0.000994     -0.007912     -0.002563
      3.15867      4.97647      1.71642         0.001978     -0.008036      0.004132
      3.15559      4.96735      8.64524        -0.000431      0.000066     -0.005432
      3.15211      4.95095     15.53642         0.007378      0.003989      0.003203
      1.62550      3.32144      5.19805        -0.012753     -0.001557     -0.002972
      1.62207      3.30501     12.08931        -0.004102      0.001771      0.006780
      1.61877      3.29588     19.01814        -0.007685      0.010095     -0.003655
      0.03619      0.01230      3.96075         0.007155     -0.003977      0.007971
     -4.76990      8.26908     13.44652         0.000474     -0.002075     -0.005931
      9.10864     -0.03738     20.01554         0.003788     -0.000121      0.003720
      0.44313      0.03730      0.71844        -0.003447      0.000123     -0.004574
      9.54745      0.00337      7.28796        -0.000285      0.001977      0.005155
     -4.81101      8.26016     16.77388        -0.007116      0.003933     -0.006955
 -----------------------------------------------------------------------------------
    total drift:                               -0.000729     -0.000505     -0.000927


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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -934.62572267 eV

  energy  without entropy=     -934.62572267  energy(sigma->0) =     -934.62572267
 
 d Force = 0.3584925E-03[ 0.245E-03, 0.472E-03]  d Energy = 0.3621651E-03-0.367E-05
 d Force = 0.3730912E+00[ 0.373E+00, 0.373E+00]  d Ewald  = 0.3730880E+00 0.325E-05


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


    POTLOK:  cpu time    0.04: real time    0.04


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


 stress matrix after NEB project (eV)
    -46.95359      0.55624      0.60036
      0.55624    -43.72181     -0.28704
      0.60036     -0.28704    -45.90736
  FORCES: max atom, RMS     0.027847    0.010776
  FORCE total and by dimension    0.123803    0.022549
  Stress total and by dimension   78.900107   46.953592
 Conjugate gradient step on ions:
 trial-energy change:   -0.000362  1 .order   -0.000358   -0.000472   -0.000245
  (g-gl).g = 0.396E-03      g.g   = 0.376E-03  gl.gl    = 0.901E-03
 g(Force)  = 0.376E-03   g(Stress)= 0.000E+00 ortho     = 0.329E-04
 gamma     =   0.43986
 trial     =   1.20618
 opt step  =   2.51598  (harmonic =   2.51598) maximal distance =0.00212182
 next E    =  -934.625852   (d E  =  -0.00049)


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


    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   :      61321.69 KBytes
  max/ min on nodes  :       5746.34       4784.06

    ORTHCH:  cpu time    0.25: real time    0.25
     LOOP+:  cpu time    9.32: real time    9.37


----------------------------------------- Iteration   53(   1)  ---------------------------------------


    POTLOK:  cpu time    0.03: real time    0.03
    SETDIJ:  cpu time    0.01: real time    0.01
     EDDAV:  cpu time    1.74: real time    1.75
       DOS:  cpu time    0.00: real time    0.00
    CHARGE:  cpu time    0.05: real time    0.05
    MIXING:  cpu time    0.00: real time    0.00
    --------------------------------------------
      LOOP:  cpu time    1.83: real time    1.83

 eigenvalue-minimisations  :  4176
 total energy-change (2. order) : 0.2683229E-03  (-0.1847771E-01)
 number of electron     864.0000028 magnetization 
 augmentation part      122.8590814 magnetization 

 Broyden mixing:
  rms(total) = 0.10841E-01    rms(broyden)= 0.10802E-01
  rms(prec ) = 0.11001E-01
  weight for this iteration     100.00

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      3158.96111844
  Ewald energy   TEWEN  =    -49541.95945544
  -Hartree energ DENC   =    -17290.00286336
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      3631.57634151
  PAW double counting   =    101745.44847405  -101741.69361385
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -8039.64174055
  atomic energy  EATOM  =     67142.68628395
  ---------------------------------------------------
  free energy    TOTEN  =      -934.62545525 eV

  energy without entropy =     -934.62545525  energy(sigma->0) =     -934.62545525


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




----------------------------------------- Iteration   53(   2)  ---------------------------------------


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

 eigenvalue-minimisations  :  4176
 total energy-change (2. order) :-0.4599119E-03  (-0.5253565E-03)
 number of electron     864.0000028 magnetization 
 augmentation part      122.8591044 magnetization 

 Broyden mixing:
  rms(total) = 0.40124E-02    rms(broyden)= 0.39983E-02
  rms(prec ) = 0.41998E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.0155
  1.0155

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      3158.96111844
  Ewald energy   TEWEN  =    -49541.95945544
  -Hartree energ DENC   =    -17289.96293339
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      3631.57381101
  PAW double counting   =    101744.54742415  -101740.79230818
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -8039.67985571
  atomic energy  EATOM  =     67142.68628395
  ---------------------------------------------------
  free energy    TOTEN  =      -934.62591516 eV

  energy without entropy =     -934.62591516  energy(sigma->0) =     -934.62591516


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




----------------------------------------- Iteration   53(   3)  ---------------------------------------


    POTLOK:  cpu time    0.03: real time    0.03
    SETDIJ:  cpu time    0.01: real time    0.01
    EDDIAG:  cpu time    0.34: real time    0.34
  RMM-DIIS:  cpu time    0.91: real time    0.92
    ORTHCH:  cpu time    0.12: real time    0.12
       DOS:  cpu time    0.00: real time    0.00
    CHARGE:  cpu time    0.04: real time    0.04
    MIXING:  cpu time    0.00: real time    0.00
    --------------------------------------------
      LOOP:  cpu time    1.46: real time    1.47

 eigenvalue-minimisations  :  5150
 total energy-change (2. order) : 0.4064532E-04  (-0.1752686E-04)
 number of electron     864.0000028 magnetization 
 augmentation part      122.8591320 magnetization 

 Broyden mixing:
  rms(total) = 0.23891E-02    rms(broyden)= 0.23871E-02
  rms(prec ) = 0.25151E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.6102
  1.0421  2.1784

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      3158.96111844
  Ewald energy   TEWEN  =    -49541.95945544
  -Hartree energ DENC   =    -17289.95193023
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      3631.57339151
  PAW double counting   =    101744.21103693  -101740.45547566
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -8039.69084402
  atomic energy  EATOM  =     67142.68628395
  ---------------------------------------------------
  free energy    TOTEN  =      -934.62587452 eV

  energy without entropy =     -934.62587452  energy(sigma->0) =     -934.62587452


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




----------------------------------------- Iteration   53(   4)  ---------------------------------------


    POTLOK:  cpu time    0.03: real time    0.03
    SETDIJ:  cpu time    0.01: real time    0.01
    EDDIAG:  cpu time    0.34: real time    0.34
  RMM-DIIS:  cpu time    0.81: real time    0.81
    ORTHCH:  cpu time    0.12: real time    0.12
       DOS:  cpu time    0.00: real time    0.00
    CHARGE:  cpu time    0.05: real time    0.04
    MIXING:  cpu time    0.00: real time    0.00
    --------------------------------------------
      LOOP:  cpu time    1.36: real time    1.36

 eigenvalue-minimisations  :  4575
 total energy-change (2. order) : 0.8781542E-05  (-0.7903947E-05)
 number of electron     864.0000028 magnetization 
 augmentation part      122.8590858 magnetization 

 Broyden mixing:
  rms(total) = 0.66821E-03    rms(broyden)= 0.66726E-03
  rms(prec ) = 0.70635E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.3654
  2.1907  0.9527  0.9527

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      3158.96111844
  Ewald energy   TEWEN  =    -49541.95945544
  -Hartree energ DENC   =    -17289.94842703
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      3631.57365660
  PAW double counting   =    101743.80097049  -101740.04503884
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -8039.69497390
  atomic energy  EATOM  =     67142.68628395
  ---------------------------------------------------
  free energy    TOTEN  =      -934.62586574 eV

  energy without entropy =     -934.62586574  energy(sigma->0) =     -934.62586574


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




----------------------------------------- Iteration   53(   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    0.82: real time    0.82
    ORTHCH:  cpu time    0.12: real time    0.12
       DOS:  cpu time    0.00: real time    0.00
    CHARGE:  cpu time    0.05: real time    0.05
    MIXING:  cpu time    0.00: real time    0.00
    --------------------------------------------
      LOOP:  cpu time    1.36: real time    1.37

 eigenvalue-minimisations  :  4347
 total energy-change (2. order) : 0.1047170E-05  (-0.7782689E-06)
 number of electron     864.0000028 magnetization 
 augmentation part      122.8590935 magnetization 

 Broyden mixing:
  rms(total) = 0.35715E-03    rms(broyden)= 0.35707E-03
  rms(prec ) = 0.37541E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.4258
  2.2862  0.9296  1.2437  1.2437

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      3158.96111844
  Ewald energy   TEWEN  =    -49541.95945544
  -Hartree energ DENC   =    -17289.94585777
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      3631.57346429
  PAW double counting   =    101743.73961530  -101739.98357972
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -8039.69745374
  atomic energy  EATOM  =     67142.68628395
  ---------------------------------------------------
  free energy    TOTEN  =      -934.62586469 eV

  energy without entropy =     -934.62586469  energy(sigma->0) =     -934.62586469


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




----------------------------------------- Iteration   53(   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    0.63: real time    0.63
    ORTHCH:  cpu time    0.12: real time    0.12
       DOS:  cpu time    0.00: real time    0.00
    --------------------------------------------
      LOOP:  cpu time    1.12: real time    1.13

 eigenvalue-minimisations  :  2941
 total energy-change (2. order) :-0.2324232E-06  (-0.4091135E-06)
 number of electron     864.0000028 magnetization 
 augmentation part      122.8590935 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      3158.96111844
  Ewald energy   TEWEN  =    -49541.95945544
  -Hartree energ DENC   =    -17289.94500140
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      3631.57338406
  PAW double counting   =    101743.65501116  -101739.89884279
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -8039.69836289
  atomic energy  EATOM  =     67142.68628395
  ---------------------------------------------------
  free energy    TOTEN  =      -934.62586492 eV

  energy without entropy =     -934.62586492  energy(sigma->0) =     -934.62586492


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




 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 -71.5171       2 -71.4674       3 -71.4818       4 -71.4811       5 -71.4659
       6 -71.5164       7 -71.5111       8 -71.4673       9 -71.4891      10 -71.4876
      11 -71.4661      12 -71.5093      13 -71.4974      14 -71.4525      15 -71.5035
      16 -71.5020      17 -71.4505      18 -71.4959      19 -71.4606      20 -71.4837
      21 -71.5004      22 -71.5017      23 -71.4844      24 -71.4618      25 -71.4918
      26 -71.4927      27 -71.5374      28 -71.5385      29 -71.4939      30 -71.4935
      31 -71.5079      32 -71.4876      33 -71.5107      34 -71.5117      35 -71.4885
      36 -71.5097      37 -71.7497      38 -71.7383      39 -71.6923      40 -71.6961
      41 -71.7417      42 -71.7540      43 -71.7373      44 -71.7249      45 -71.7050
      46 -71.7090      47 -71.7282      48 -71.7415      49 -71.7081      50 -71.7295
      51 -71.7016      52 -71.7053      53 -71.7332      54 -71.7121      55 -71.7038
      56 -71.6929      57 -71.6951      58 -71.6924      59 -71.6908      60 -71.7018
      61 -71.7546      62 -71.7006      63 -71.6937      64 -71.6914      65 -71.6986
      66 -71.7532      67 -71.7360      68 -71.6876      69 -71.6960      70 -71.6938
      71 -71.6857      72 -71.7345      73 -71.3174      74 -71.0881      75 -71.1484
      76 -71.1484      77 -71.0881      78 -71.3177      79 -44.6580      80 -44.5845
      81 -44.6210      82 -44.6213      83 -44.5847      84 -44.6588      85 -44.7129
      86 -44.5990      87 -44.6070      88 -44.6070      89 -44.5989      90 -44.7135
      91 -44.6139      92 -44.5887      93 -44.6291      94 -44.6291      95 -44.5889
      96 -44.6143      97 -44.7886      98 -44.9458      99 -44.8801     100 -44.9490
     101 -44.7921     102 -44.8835     103 -44.8427     104 -44.8648     105 -44.9014
     106 -44.8977     107 -44.8618     108 -44.8395     109 -86.5616     110 -86.5408
     111 -86.5329     112 -86.5327     113 -86.5405     114 -86.5617     115 -86.5818
     116 -86.5447     117 -86.5366     118 -86.5361     119 -86.5445     120 -86.5818
     121 -86.5665     122 -86.5371     123 -86.5459     124 -86.5456     125 -86.5368
     126 -86.5666     127 -35.7863     128 -35.7591     129 -36.2124     130 -36.2121
     131 -35.7595     132 -35.7869
 
 
 
 E-fermi :   2.0568     XC(G=0): -10.0062     alpha+bet :-11.5698


 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -36.0559      2.00000
      2     -36.0527      2.00000
      3     -36.0171      2.00000
      4     -36.0135      2.00000
      5     -35.9979      2.00000
      6     -35.9945      2.00000
      7     -35.9863      2.00000
      8     -35.9833      2.00000
      9     -35.9599      2.00000
     10     -35.9567      2.00000
     11     -35.9145      2.00000
     12     -35.9111      2.00000
     13     -35.8321      2.00000
     14     -35.8316      2.00000
     15     -35.7869      2.00000
     16     -35.7861      2.00000
     17     -35.7523      2.00000
     18     -35.7523      2.00000
     19     -35.7447      2.00000
     20     -35.7446      2.00000
     21     -35.7430      2.00000
     22     -35.7430      2.00000
     23     -35.7318      2.00000
     24     -35.7318      2.00000
     25     -35.7222      2.00000
     26     -35.7215      2.00000
     27     -35.7125      2.00000
     28     -35.7122      2.00000
     29     -35.7086      2.00000
     30     -35.7078      2.00000
     31     -18.3214      2.00000
     32     -18.3012      2.00000
     33     -18.2954      2.00000
     34     -18.2852      2.00000
     35     -18.2693      2.00000
     36     -18.2583      2.00000
     37     -18.2580      2.00000
     38     -18.2478      2.00000
     39     -18.2442      2.00000
     40     -18.2208      2.00000
     41     -18.2198      2.00000
     42     -18.1718      2.00000
     43     -18.1697      2.00000
     44     -18.1566      2.00000
     45     -18.1489      2.00000
     46     -18.1479      2.00000
     47     -18.0743      2.00000
     48     -18.0609      2.00000
     49     -17.5641      2.00000
     50     -17.4515      2.00000
     51     -17.4433      2.00000
     52     -17.3007      2.00000
     53     -17.2951      2.00000
     54     -17.2724      2.00000
     55     -17.2449      2.00000
     56     -17.2422      2.00000
     57     -17.2345      2.00000
     58     -17.2339      2.00000
     59     -17.2276      2.00000
     60     -17.2270      2.00000
     61     -17.2111      2.00000
     62     -17.1848      2.00000
     63     -17.1846      2.00000
     64     -17.1799      2.00000
     65     -17.1790      2.00000
     66     -17.1729      2.00000
     67     -17.1604      2.00000
     68     -17.1466      2.00000
     69     -17.1295      2.00000
     70     -17.1121      2.00000
     71     -17.1076      2.00000
     72     -17.1063      2.00000
     73     -17.0861      2.00000
     74     -17.0860      2.00000
     75     -17.0806      2.00000
     76     -17.0773      2.00000
     77     -17.0749      2.00000
     78     -17.0722      2.00000
     79     -17.0706      2.00000
     80     -17.0542      2.00000
     81     -17.0521      2.00000
     82     -17.0449      2.00000
     83     -17.0436      2.00000
     84     -17.0392      2.00000
     85     -17.0380      2.00000
     86     -17.0286      2.00000
     87     -17.0272      2.00000
     88     -17.0042      2.00000
     89     -16.9920      2.00000
     90     -16.9623      2.00000
     91     -16.9614      2.00000
     92     -16.9521      2.00000
     93     -16.9345      2.00000
     94     -16.9332      2.00000
     95     -16.9247      2.00000
     96     -16.9234      2.00000
     97     -16.9123      2.00000
     98     -16.8964      2.00000
     99     -16.8915      2.00000
    100     -16.8905      2.00000
    101     -16.8875      2.00000
    102     -16.8822      2.00000
    103     -16.8799      2.00000
    104     -16.8766      2.00000
    105     -16.8726      2.00000
    106     -16.8671      2.00000
    107     -16.8624      2.00000
    108     -16.8617      2.00000
    109     -16.8562      2.00000
    110     -16.8505      2.00000
    111     -16.8493      2.00000
    112     -16.8452      2.00000
    113     -16.8425      2.00000
    114     -16.8388      2.00000
    115     -16.8356      2.00000
    116     -16.8041      2.00000
    117     -16.8015      2.00000
    118     -16.7912      2.00000
    119     -16.7812      2.00000
    120     -16.7748      2.00000
    121     -16.7702      2.00000
    122     -16.7372      2.00000
    123     -16.7306      2.00000
    124     -16.6997      2.00000
    125     -16.6962      2.00000
    126     -16.6939      2.00000
    127     -16.6874      2.00000
    128     -16.6834      2.00000
    129     -16.6811      2.00000
    130     -16.6748      2.00000
    131     -16.6433      2.00000
    132     -16.6430      2.00000
    133     -16.6402      2.00000
    134     -16.6304      2.00000
    135     -16.6140      2.00000
    136     -16.6109      2.00000
    137     -16.5952      2.00000
    138     -16.5910      2.00000
    139     -15.5863      2.00000
    140     -15.4455      2.00000
    141     -15.4425      2.00000
    142     -15.4327      2.00000
    143     -15.4224      2.00000
    144     -15.3920      2.00000
    145     -15.3818      2.00000
    146     -15.3790      2.00000
    147     -15.3715      2.00000
    148     -15.3593      2.00000
    149     -15.3513      2.00000
    150     -15.3481      2.00000
    151     -15.3246      2.00000
    152     -15.3179      2.00000
    153     -15.3146      2.00000
    154     -15.3043      2.00000
    155     -15.2501      2.00000
    156     -15.2454      2.00000
    157     -15.2384      2.00000
    158     -15.2326      2.00000
    159     -15.2311      2.00000
    160     -15.2231      2.00000
    161     -15.2217      2.00000
    162     -15.2048      2.00000
    163     -15.2040      2.00000
    164     -15.1927      2.00000
    165     -15.1887      2.00000
    166     -15.1874      2.00000
    167     -15.1830      2.00000
    168     -15.1765      2.00000
    169     -15.1706      2.00000
    170     -15.1691      2.00000
    171     -15.1671      2.00000
    172     -15.1610      2.00000
    173     -15.1458      2.00000
    174     -15.1390      2.00000
    175     -15.1098      2.00000
    176     -15.0997      2.00000
    177     -15.0942      2.00000
    178     -15.0864      2.00000
    179     -15.0832      2.00000
    180     -15.0830      2.00000
    181     -15.0789      2.00000
    182     -15.0592      2.00000
    183     -15.0517      2.00000
    184     -15.0425      2.00000
    185     -15.0386      2.00000
    186     -15.0357      2.00000
    187     -15.0301      2.00000
    188     -15.0173      2.00000
    189     -15.0103      2.00000
    190     -14.9640      2.00000
    191     -14.9505      2.00000
    192     -14.9475      2.00000
    193     -14.9310      2.00000
    194     -14.8075      2.00000
    195     -14.7389      2.00000
    196     -14.7175      2.00000
    197     -14.6498      2.00000
    198     -14.6370      2.00000
    199      -5.3281      2.00000
    200      -5.1841      2.00000
    201      -5.1757      2.00000
    202      -5.0007      2.00000
    203      -4.9973      2.00000
    204      -4.9359      2.00000
    205      -4.9249      2.00000
    206      -4.9148      2.00000
    207      -4.9050      2.00000
    208      -4.9047      2.00000
    209      -4.8936      2.00000
    210      -4.8539      2.00000
    211      -4.8462      2.00000
    212      -4.8266      2.00000
    213      -4.8207      2.00000
    214      -4.8184      2.00000
    215      -4.8183      2.00000
    216      -4.8154      2.00000
    217      -3.2894      2.00000
    218      -3.1329      2.00000
    219      -3.0820      2.00000
    220      -3.0740      2.00000
    221      -3.0359      2.00000
    222      -3.0210      2.00000
    223      -3.0198      2.00000
    224      -3.0175      2.00000
    225      -3.0039      2.00000
    226      -2.9954      2.00000
    227      -2.9952      2.00000
    228      -2.9796      2.00000
    229      -2.9789      2.00000
    230      -2.9706      2.00000
    231      -2.9640      2.00000
    232      -2.9326      2.00000
    233      -2.9291      2.00000
    234      -2.9272      2.00000
    235      -2.8660      2.00000
    236      -2.8426      2.00000
    237      -2.8150      2.00000
    238      -2.7814      2.00000
    239      -2.7726      2.00000
    240      -2.7519      2.00000
    241      -2.7488      2.00000
    242      -2.7180      2.00000
    243      -2.6915      2.00000
    244      -2.6573      2.00000
    245      -2.6533      2.00000
    246      -2.6403      2.00000
    247      -2.6393      2.00000
    248      -2.6319      2.00000
    249      -2.6062      2.00000
    250      -2.5998      2.00000
    251      -2.5732      2.00000
    252      -2.5585      2.00000
    253      -2.5526      2.00000
    254      -2.5487      2.00000
    255      -2.5444      2.00000
    256      -2.5410      2.00000
    257      -2.4884      2.00000
    258      -2.4806      2.00000
    259      -2.4717      2.00000
    260      -2.4648      2.00000
    261      -2.4597      2.00000
    262      -2.4520      2.00000
    263      -2.4432      2.00000
    264      -2.4374      2.00000
    265      -2.4208      2.00000
    266      -2.4181      2.00000
    267      -2.4117      2.00000
    268      -2.4109      2.00000
    269      -2.4003      2.00000
    270      -2.3586      2.00000
    271      -2.3379      2.00000
    272      -2.3171      2.00000
    273      -2.3141      2.00000
    274      -2.1568      2.00000
    275      -1.8658      2.00000
    276      -1.7545      2.00000
    277      -1.1061      2.00000
    278      -1.0877      2.00000
    279      -1.0840      2.00000
    280      -1.0632      2.00000
    281      -1.0433      2.00000
    282      -1.0099      2.00000
    283      -0.8867      2.00000
    284      -0.8707      2.00000
    285      -0.8679      2.00000
    286      -0.8606      2.00000
    287      -0.7950      2.00000
    288      -0.7847      2.00000
    289      -0.7421      2.00000
    290      -0.7381      2.00000
    291      -0.7181      2.00000
    292      -0.6936      2.00000
    293      -0.6848      2.00000
    294      -0.6798      2.00000
    295      -0.6743      2.00000
    296      -0.6684      2.00000
    297      -0.6591      2.00000
    298      -0.6143      2.00000
    299      -0.5289      2.00000
    300      -0.5183      2.00000
    301      -0.5093      2.00000
    302      -0.5087      2.00000
    303      -0.5059      2.00000
    304      -0.4962      2.00000
    305      -0.4899      2.00000
    306      -0.4671      2.00000
    307      -0.4632      2.00000
    308      -0.4626      2.00000
    309      -0.4603      2.00000
    310      -0.4506      2.00000
    311      -0.4341      2.00000
    312      -0.4046      2.00000
    313      -0.3980      2.00000
    314      -0.3850      2.00000
    315      -0.3685      2.00000
    316      -0.3563      2.00000
    317      -0.3538      2.00000
    318      -0.3472      2.00000
    319      -0.3454      2.00000
    320      -0.3293      2.00000
    321      -0.3189      2.00000
    322      -0.3093      2.00000
    323      -0.3010      2.00000
    324      -0.2768      2.00000
    325      -0.2676      2.00000
    326      -0.2645      2.00000
    327      -0.2577      2.00000
    328      -0.2443      2.00000
    329      -0.0638      2.00000
    330      -0.0536      2.00000
    331       0.0121      2.00000
    332       0.0193      2.00000
    333       0.0389      2.00000
    334       0.0454      2.00000
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    493       9.4294      0.00000
    494       9.4330      0.00000
    495       9.4457      0.00000
    496       9.4501      0.00000
    497       9.4595      0.00000
    498       9.4622      0.00000
    499       9.4726      0.00000
    500       9.4897      0.00000
    501       9.4967      0.00000
    502       9.5125      0.00000
    503       9.5169      0.00000
    504       9.5398      0.00000
    505       9.5560      0.00000
    506       9.5792      0.00000
    507       9.6127      0.00000
    508       9.6130      0.00000
    509       9.6311      0.00000
    510       9.6612      0.00000
    511       9.6793      0.00000
    512       9.6800      0.00000
    513       9.7044      0.00000
    514       9.7242      0.00000
    515       9.7410      0.00000
    516       9.7564      0.00000
    517       9.7679      0.00000
    518       9.7967      0.00000
    519       9.8056      0.00000
    520       9.8426      0.00000
    521       9.8436      0.00000
    522       9.8620      0.00000

 k-point     4 :       0.5000    0.5000    0.0000
  band No.  band energies     occupation 
      1     -36.0559      2.00000
      2     -36.0527      2.00000
      3     -36.0171      2.00000
      4     -36.0135      2.00000
      5     -35.9979      2.00000
      6     -35.9945      2.00000
      7     -35.9863      2.00000
      8     -35.9833      2.00000
      9     -35.9599      2.00000
     10     -35.9567      2.00000
     11     -35.9145      2.00000
     12     -35.9111      2.00000
     13     -35.8321      2.00000
     14     -35.8316      2.00000
     15     -35.7869      2.00000
     16     -35.7861      2.00000
     17     -35.7524      2.00000
     18     -35.7524      2.00000
     19     -35.7447      2.00000
     20     -35.7446      2.00000
     21     -35.7430      2.00000
     22     -35.7429      2.00000
     23     -35.7318      2.00000
     24     -35.7318      2.00000
     25     -35.7222      2.00000
     26     -35.7215      2.00000
     27     -35.7125      2.00000
     28     -35.7122      2.00000
     29     -35.7086      2.00000
     30     -35.7078      2.00000
     31     -18.3197      2.00000
     32     -18.3180      2.00000
     33     -18.2960      2.00000
     34     -18.2935      2.00000
     35     -18.2844      2.00000
     36     -18.2822      2.00000
     37     -18.2310      2.00000
     38     -18.2303      2.00000
     39     -18.2271      2.00000
     40     -18.2241      2.00000
     41     -18.2179      2.00000
     42     -18.2090      2.00000
     43     -18.1698      2.00000
     44     -18.1698      2.00000
     45     -18.1285      2.00000
     46     -18.1260      2.00000
     47     -18.1196      2.00000
     48     -18.0287      2.00000
     49     -17.4140      2.00000
     50     -17.3980      2.00000
     51     -17.3703      2.00000
     52     -17.3643      2.00000
     53     -17.3501      2.00000
     54     -17.3460      2.00000
     55     -17.2490      2.00000
     56     -17.2458      2.00000
     57     -17.2400      2.00000
     58     -17.2341      2.00000
     59     -17.2197      2.00000
     60     -17.2174      2.00000
     61     -17.2092      2.00000
     62     -17.2011      2.00000
     63     -17.1947      2.00000
     64     -17.1839      2.00000
     65     -17.1768      2.00000
     66     -17.1574      2.00000
     67     -17.1517      2.00000
     68     -17.1455      2.00000
     69     -17.1401      2.00000
     70     -17.1361      2.00000
     71     -17.1298      2.00000
     72     -17.1174      2.00000
     73     -17.1118      2.00000
     74     -17.1092      2.00000
     75     -17.1086      2.00000
     76     -17.0883      2.00000
     77     -17.0742      2.00000
     78     -17.0606      2.00000
     79     -17.0598      2.00000
     80     -17.0544      2.00000
     81     -17.0492      2.00000
     82     -17.0409      2.00000
     83     -17.0358      2.00000
     84     -17.0322      2.00000
     85     -17.0176      2.00000
     86     -17.0152      2.00000
     87     -17.0087      2.00000
     88     -16.9901      2.00000
     89     -16.9889      2.00000
     90     -16.9745      2.00000
     91     -16.9515      2.00000
     92     -16.9474      2.00000
     93     -16.9368      2.00000
     94     -16.9300      2.00000
     95     -16.9244      2.00000
     96     -16.9117      2.00000
     97     -16.9081      2.00000
     98     -16.9013      2.00000
     99     -16.8992      2.00000
    100     -16.8976      2.00000
    101     -16.8963      2.00000
    102     -16.8881      2.00000
    103     -16.8834      2.00000
    104     -16.8832      2.00000
    105     -16.8781      2.00000
    106     -16.8741      2.00000
    107     -16.8712      2.00000
    108     -16.8633      2.00000
    109     -16.8519      2.00000
    110     -16.8494      2.00000
    111     -16.8489      2.00000
    112     -16.8408      2.00000
    113     -16.8386      2.00000
    114     -16.8278      2.00000
    115     -16.8190      2.00000
    116     -16.8056      2.00000
    117     -16.7984      2.00000
    118     -16.7876      2.00000
    119     -16.7780      2.00000
    120     -16.7773      2.00000
    121     -16.7732      2.00000
    122     -16.7567      2.00000
    123     -16.7277      2.00000
    124     -16.7241      2.00000
    125     -16.7072      2.00000
    126     -16.7046      2.00000
    127     -16.6862      2.00000
    128     -16.6763      2.00000
    129     -16.6698      2.00000
    130     -16.6613      2.00000
    131     -16.6435      2.00000
    132     -16.6420      2.00000
    133     -16.6288      2.00000
    134     -16.6249      2.00000
    135     -16.6148      2.00000
    136     -16.6113      2.00000
    137     -16.6023      2.00000
    138     -16.5958      2.00000
    139     -15.5207      2.00000
    140     -15.4856      2.00000
    141     -15.4411      2.00000
    142     -15.4285      2.00000
    143     -15.4180      2.00000
    144     -15.4125      2.00000
    145     -15.3882      2.00000
    146     -15.3848      2.00000
    147     -15.3704      2.00000
    148     -15.3603      2.00000
    149     -15.3481      2.00000
    150     -15.3450      2.00000
    151     -15.3417      2.00000
    152     -15.3119      2.00000
    153     -15.3096      2.00000
    154     -15.3070      2.00000
    155     -15.3040      2.00000
    156     -15.2987      2.00000
    157     -15.2654      2.00000
    158     -15.2576      2.00000
    159     -15.2503      2.00000
    160     -15.2468      2.00000
    161     -15.2163      2.00000
    162     -15.2152      2.00000
    163     -15.2131      2.00000
    164     -15.2097      2.00000
    165     -15.1961      2.00000
    166     -15.1889      2.00000
    167     -15.1804      2.00000
    168     -15.1772      2.00000
    169     -15.1662      2.00000
    170     -15.1611      2.00000
    171     -15.1322      2.00000
    172     -15.1230      2.00000
    173     -15.1146      2.00000
    174     -15.1073      2.00000
    175     -15.1064      2.00000
    176     -15.1004      2.00000
    177     -15.0880      2.00000
    178     -15.0868      2.00000
    179     -15.0713      2.00000
    180     -15.0673      2.00000
    181     -15.0632      2.00000
    182     -15.0589      2.00000
    183     -15.0499      2.00000
    184     -15.0473      2.00000
    185     -15.0463      2.00000
    186     -15.0372      2.00000
    187     -15.0355      2.00000
    188     -15.0010      2.00000
    189     -14.9983      2.00000
    190     -14.9746      2.00000
    191     -14.9590      2.00000
    192     -14.9486      2.00000
    193     -14.9033      2.00000
    194     -14.7927      2.00000
    195     -14.7222      2.00000
    196     -14.7105      2.00000
    197     -14.6498      2.00000
    198     -14.6405      2.00000
    199      -5.1941      2.00000
    200      -5.1257      2.00000
    201      -5.0890      2.00000
    202      -5.0745      2.00000
    203      -5.0072      2.00000
    204      -5.0045      2.00000
    205      -4.9959      2.00000
    206      -4.9280      2.00000
    207      -4.9261      2.00000
    208      -4.9237      2.00000
    209      -4.9079      2.00000
    210      -4.9032      2.00000
    211      -4.8606      2.00000
    212      -4.8385      2.00000
    213      -4.8286      2.00000
    214      -4.7941      2.00000
    215      -4.7809      2.00000
    216      -4.7396      2.00000
    217      -3.3150      2.00000
    218      -3.3096      2.00000
    219      -3.2403      2.00000
    220      -3.2253      2.00000
    221      -3.2016      2.00000
    222      -3.1931      2.00000
    223      -3.1794      2.00000
    224      -2.9945      2.00000
    225      -2.9889      2.00000
    226      -2.9797      2.00000
    227      -2.9670      2.00000
    228      -2.9561      2.00000
    229      -2.9526      2.00000
    230      -2.9119      2.00000
    231      -2.8960      2.00000
    232      -2.8915      2.00000
    233      -2.8747      2.00000
    234      -2.8657      2.00000
    235      -2.8540      2.00000
    236      -2.8483      2.00000
    237      -2.8456      2.00000
    238      -2.8241      2.00000
    239      -2.8182      2.00000
    240      -2.8072      2.00000
    241      -2.7912      2.00000
    242      -2.7865      2.00000
    243      -2.7510      2.00000
    244      -2.6713      2.00000
    245      -2.6584      2.00000
    246      -2.6501      2.00000
    247      -2.6322      2.00000
    248      -2.6195      2.00000
    249      -2.6141      2.00000
    250      -2.6096      2.00000
    251      -2.5880      2.00000
    252      -2.5788      2.00000
    253      -2.5628      2.00000
    254      -2.5396      2.00000
    255      -2.4937      2.00000
    256      -2.4754      2.00000
    257      -2.4623      2.00000
    258      -2.4511      2.00000
    259      -2.4507      2.00000
    260      -2.4330      2.00000
    261      -2.4227      2.00000
    262      -2.4181      2.00000
    263      -2.4121      2.00000
    264      -2.3738      2.00000
    265      -2.3725      2.00000
    266      -2.3446      2.00000
    267      -2.3428      2.00000
    268      -2.3330      2.00000
    269      -2.3312      2.00000
    270      -2.3219      2.00000
    271      -2.2808      2.00000
    272      -2.2762      2.00000
    273      -2.2068      2.00000
    274      -2.1493      2.00000
    275      -1.8676      2.00000
    276      -1.7314      2.00000
    277      -1.0641      2.00000
    278      -1.0008      2.00000
    279      -0.9988      2.00000
    280      -0.9809      2.00000
    281      -0.9801      2.00000
    282      -0.9713      2.00000
    283      -0.9536      2.00000
    284      -0.8412      2.00000
    285      -0.8381      2.00000
    286      -0.8159      2.00000
    287      -0.7993      2.00000
    288      -0.7947      2.00000
    289      -0.7760      2.00000
    290      -0.7727      2.00000
    291      -0.7494      2.00000
    292      -0.6854      2.00000
    293      -0.6756      2.00000
    294      -0.6178      2.00000
    295      -0.6146      2.00000
    296      -0.5934      2.00000
    297      -0.5814      2.00000
    298      -0.5768      2.00000
    299      -0.5636      2.00000
    300      -0.5524      2.00000
    301      -0.5484      2.00000
    302      -0.5363      2.00000
    303      -0.5271      2.00000
    304      -0.4888      2.00000
    305      -0.4852      2.00000
    306      -0.4850      2.00000
    307      -0.4729      2.00000
    308      -0.4655      2.00000
    309      -0.4577      2.00000
    310      -0.4540      2.00000
    311      -0.4311      2.00000
    312      -0.4237      2.00000
    313      -0.4145      2.00000
    314      -0.3987      2.00000
    315      -0.3965      2.00000
    316      -0.3487      2.00000
    317      -0.3441      2.00000
    318      -0.3357      2.00000
    319      -0.3196      2.00000
    320      -0.3156      2.00000
    321      -0.3063      2.00000
    322      -0.2944      2.00000
    323      -0.2841      2.00000
    324      -0.2530      2.00000
    325      -0.2499      2.00000
    326      -0.2413      2.00000
    327      -0.2096      2.00000
    328      -0.1989      2.00000
    329      -0.1950      2.00000
    330      -0.1556      2.00000
    331      -0.1040      2.00000
    332      -0.0930      2.00000
    333      -0.0475      2.00000
    334      -0.0471      2.00000
    335      -0.0438      2.00000
    336      -0.0301      2.00000
    337       0.0247      2.00000
    338       0.0471      2.00000
    339       0.0618      2.00000
    340       0.0928      2.00000
    341       0.1125      2.00000
    342       0.1176      2.00000
    343       0.1523      2.00000
    344       0.1544      2.00000
    345       0.1631      2.00000
    346       0.1680      2.00000
    347       0.1728      2.00000
    348       0.1890      2.00000
    349       0.2090      2.00000
    350       0.2238      2.00000
    351       0.2245      2.00000
    352       0.2303      2.00000
    353       0.2707      2.00000
    354       0.3073      2.00000
    355       0.3115      2.00000
    356       0.3375      2.00000
    357       0.3394      2.00000
    358       0.4178      2.00000
    359       0.4358      2.00000
    360       0.4537      2.00000
    361       0.4750      2.00000
    362       0.4978      2.00000
    363       0.5052      2.00000
    364       0.5100      2.00000
    365       0.5197      2.00000
    366       0.5629      2.00000
    367       0.8317      2.00000
    368       0.8726      2.00000
    369       0.9184      2.00000
    370       0.9275      2.00000
    371       0.9394      2.00000
    372       0.9588      2.00000
    373       0.9898      2.00000
    374       1.0331      2.00000
    375       1.0674      2.00000
    376       1.0709      2.00000
    377       1.0939      2.00000
    378       1.1024      2.00000
    379       1.1408      2.00000
    380       1.1477      2.00000
    381       1.1523      2.00000
    382       1.1629      2.00000
    383       1.1765      2.00000
    384       1.1843      2.00000
    385       1.1925      2.00000
    386       1.2162      2.00000
    387       1.2290      2.00000
    388       1.2296      2.00000
    389       1.2385      2.00000
    390       1.2439      2.00000
    391       1.2583      2.00000
    392       1.2664      2.00000
    393       1.2937      2.00000
    394       1.2956      2.00000
    395       1.3113      2.00000
    396       1.3159      2.00000
    397       1.3304      2.00000
    398       1.3436      2.00000
    399       1.3473      2.00000
    400       1.3659      2.00000
    401       1.3717      2.00000
    402       1.3891      2.00000
    403       1.4056      2.00000
    404       1.4156      2.00000
    405       1.4349      2.00000
    406       1.4423      2.00000
    407       1.4725      2.00000
    408       1.4755      2.00000
    409       1.4825      2.00000
    410       1.4834      2.00000
    411       1.5079      2.00000
    412       1.5203      2.00000
    413       1.5483      2.00000
    414       1.5504      2.00000
    415       1.5517      2.00000
    416       1.5682      2.00000
    417       1.5700      2.00000
    418       1.5843      2.00000
    419       1.5979      2.00000
    420       1.6017      2.00000
    421       1.6124      2.00000
    422       1.6339      2.00000
    423       1.6392      2.00000
    424       1.6594      2.00000
    425       1.6650      2.00000
    426       1.7401      2.00000
    427       1.7685      2.00000
    428       1.7836      2.00000
    429       1.7986      2.00000
    430       1.8001      2.00000
    431       1.8060      2.00000
    432       1.8191      2.00000
    433       7.6403      0.00000
    434       8.1103      0.00000
    435       8.1470      0.00000
    436       8.1767      0.00000
    437       8.1894      0.00000
    438       8.4172      0.00000
    439       8.4394      0.00000
    440       8.4508      0.00000
    441       8.4673      0.00000
    442       8.4813      0.00000
    443       8.5227      0.00000
    444       8.5505      0.00000
    445       8.5555      0.00000
    446       8.6012      0.00000
    447       8.6325      0.00000
    448       8.6505      0.00000
    449       8.6662      0.00000
    450       8.7606      0.00000
    451       8.7742      0.00000
    452       8.7926      0.00000
    453       8.8275      0.00000
    454       8.8483      0.00000
    455       8.8716      0.00000
    456       8.8751      0.00000
    457       8.8948      0.00000
    458       8.9049      0.00000
    459       8.9236      0.00000
    460       8.9237      0.00000
    461       8.9385      0.00000
    462       8.9734      0.00000
    463       8.9758      0.00000
    464       8.9865      0.00000
    465       9.0245      0.00000
    466       9.0776      0.00000
    467       9.0795      0.00000
    468       9.0926      0.00000
    469       9.1258      0.00000
    470       9.1445      0.00000
    471       9.1461      0.00000
    472       9.1619      0.00000
    473       9.1644      0.00000
    474       9.1775      0.00000
    475       9.2149      0.00000
    476       9.2315      0.00000
    477       9.2326      0.00000
    478       9.2462      0.00000
    479       9.2582      0.00000
    480       9.2751      0.00000
    481       9.3004      0.00000
    482       9.3215      0.00000
    483       9.3248      0.00000
    484       9.3491      0.00000
    485       9.3563      0.00000
    486       9.3588      0.00000
    487       9.3690      0.00000
    488       9.3838      0.00000
    489       9.3914      0.00000
    490       9.4035      0.00000
    491       9.4043      0.00000
    492       9.4102      0.00000
    493       9.4295      0.00000
    494       9.4416      0.00000
    495       9.4423      0.00000
    496       9.4445      0.00000
    497       9.4630      0.00000
    498       9.4715      0.00000
    499       9.4833      0.00000
    500       9.4859      0.00000
    501       9.4910      0.00000
    502       9.5001      0.00000
    503       9.5144      0.00000
    504       9.5490      0.00000
    505       9.5589      0.00000
    506       9.5780      0.00000
    507       9.5842      0.00000
    508       9.6138      0.00000
    509       9.6394      0.00000
    510       9.6522      0.00000
    511       9.6738      0.00000
    512       9.6918      0.00000
    513       9.7063      0.00000
    514       9.7074      0.00000
    515       9.7410      0.00000
    516       9.7503      0.00000
    517       9.7567      0.00000
    518       9.7884      0.00000
    519       9.8133      0.00000
    520       9.8394      0.00000
    521       9.8410      0.00000
    522       9.8714      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
 12.378 -15.076   0.024  -0.065  -0.043  -0.031   0.082   0.054
-15.076  18.383  -0.031   0.083   0.055   0.039  -0.104  -0.070
  0.024  -0.031  -8.570   0.026   0.020  10.312  -0.035  -0.027
 -0.065   0.083   0.026  -8.645  -0.054  -0.035  10.413   0.072
 -0.043   0.055   0.020  -0.054  -8.601  -0.027   0.072  10.354
 -0.031   0.039  10.312  -0.035  -0.027 -12.260   0.048   0.037
  0.082  -0.104  -0.035  10.413   0.072   0.048 -12.395  -0.097
  0.054  -0.070  -0.027   0.072  10.354   0.037  -0.097 -12.317
 total augmentation occupancy for first ion, spin component:           1
  2.915   0.520  -0.090   0.247   0.167  -0.039   0.108   0.073
  0.520   0.137  -0.085   0.231   0.155  -0.021   0.060   0.040
 -0.090  -0.085   2.209  -0.039  -0.044   0.263  -0.037  -0.031
  0.247   0.231  -0.039   2.372   0.111  -0.037   0.375   0.080
  0.167   0.155  -0.044   0.111   2.261  -0.031   0.080   0.307
 -0.039  -0.021   0.263  -0.037  -0.031   0.036  -0.011  -0.009
  0.108   0.060  -0.037   0.375   0.080  -0.011   0.069   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    0.02: real time    0.01
    FORNL :  cpu time    0.44: real time    0.44
    STRESS:  cpu time    1.33: real time    1.33
    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  3158.96112  3158.96112  3158.96112
  Ewald  -16828.06036-16861.15957-15853.20851    18.07209    20.42366   -57.48914
  Hartree  5624.61933  5605.33437  6059.99234     8.46379    10.26556   -12.10275
  E(xc)   -4053.12341 -4053.25939 -4048.52100     0.05861     0.00603    -0.26637
  Local   -2058.05351 -2011.32646 -3389.00203   -25.45868   -31.17059    52.64435
  n-local -2180.13737 -2181.05300 -2195.63472    -0.05899     0.45379     0.30199
  augment  1163.91761  1164.38294  1164.11777    -0.02162    -0.00813     1.04537
  Kinetic 15124.94395 15134.39558 15057.27210    -0.50766    -0.29019    16.49464
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total     -46.93265   -43.72442   -46.02293     0.54755    -0.31989     0.62808
  in kB     -45.89417   -42.75693   -45.00458     0.53543    -0.31281     0.61419
  external pressure =      -44.55 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
 -----------------------------------------------------------------------------------------------
   0.865E+02 -.517E-01 0.101E+03   -.104E+03 0.996E+01 -.127E+03   0.177E+02 -.990E+01 0.265E+02   -.136E-03 -.187E-03 0.947E-04
   0.838E+02 -.264E+01 0.917E+02   -.991E+02 0.139E+02 -.119E+03   0.153E+02 -.113E+02 0.276E+02   0.148E-03 0.611E-04 0.454E-03
   0.933E+02 0.600E+01 0.112E+03   -.111E+03 0.314E+01 -.139E+03   0.178E+02 -.914E+01 0.269E+02   -.297E-03 -.192E-03 -.319E-03
   -.933E+02 -.598E+01 -.112E+03   0.111E+03 -.317E+01 0.139E+03   -.178E+02 0.916E+01 -.269E+02   0.400E-03 0.406E-03 0.366E-03
   -.838E+02 0.266E+01 -.917E+02   0.991E+02 -.140E+02 0.119E+03   -.153E+02 0.113E+02 -.276E+02   -.573E-04 0.154E-03 -.432E-03
   -.865E+02 0.844E-01 -.101E+03   0.104E+03 -.100E+02 0.127E+03   -.177E+02 0.992E+01 -.265E+02   0.241E-03 0.392E-03 -.934E-04
   -.446E+02 0.743E+02 0.100E+03   0.444E+02 -.937E+02 -.128E+03   0.233E+00 0.194E+02 0.276E+02   -.265E-03 0.133E-03 -.287E-03
   -.403E+02 0.747E+02 0.930E+02   0.387E+02 -.939E+02 -.121E+03   0.164E+01 0.192E+02 0.276E+02   -.208E-03 0.109E-04 0.481E-03
   -.511E+02 0.780E+02 0.111E+03   0.521E+02 -.979E+02 -.138E+03   -.106E+01 0.199E+02 0.269E+02   -.380E-03 0.291E-03 -.550E-03
   0.511E+02 -.780E+02 -.111E+03   -.521E+02 0.979E+02 0.138E+03   0.104E+01 -.199E+02 -.269E+02   0.139E-03 -.310E-03 0.628E-03
   0.403E+02 -.747E+02 -.930E+02   -.386E+02 0.939E+02 0.121E+03   -.165E+01 -.192E+02 -.276E+02   -.108E-04 -.615E-04 -.460E-03
   0.446E+02 -.743E+02 -.100E+03   -.444E+02 0.937E+02 0.128E+03   -.249E+00 -.194E+02 -.276E+02   0.373E-04 -.151E-03 0.287E-03
   -.430E+02 -.769E+02 0.992E+02   0.603E+02 0.863E+02 -.127E+03   -.173E+02 -.932E+01 0.275E+02   0.342E-04 0.236E-04 0.808E-05
   -.428E+02 -.720E+02 0.930E+02   0.600E+02 0.798E+02 -.121E+03   -.172E+02 -.778E+01 0.278E+02   0.112E-03 -.141E-03 0.510E-03
   -.416E+02 -.847E+02 0.111E+03   0.585E+02 0.952E+02 -.138E+03   -.169E+02 -.104E+02 0.270E+02   0.520E-04 -.187E-03 -.568E-03
   0.416E+02 0.847E+02 -.111E+03   -.586E+02 -.951E+02 0.138E+03   0.169E+02 0.104E+02 -.270E+02   0.805E-04 0.344E-06 0.643E-03
   0.428E+02 0.720E+02 -.929E+02   -.600E+02 -.798E+02 0.121E+03   0.172E+02 0.777E+01 -.278E+02   -.800E-05 -.332E-04 -.472E-03
   0.430E+02 0.769E+02 -.992E+02   -.603E+02 -.862E+02 0.127E+03   0.173E+02 0.930E+01 -.275E+02   0.545E-04 -.208E-03 -.725E-06
   -.862E+02 -.188E+01 0.973E+02   0.102E+03 -.852E+01 -.125E+03   -.162E+02 0.104E+02 0.274E+02   -.355E-03 0.237E-03 -.435E-03
   -.104E+03 -.748E+01 0.106E+03   0.123E+03 -.115E+01 -.132E+03   -.185E+02 0.863E+01 0.265E+02   -.288E-03 -.220E-03 -.318E-03
   -.886E+02 -.475E+01 0.106E+03   0.104E+03 -.569E+01 -.133E+03   -.158E+02 0.105E+02 0.274E+02   0.109E-04 -.104E-03 -.903E-04
   0.887E+02 0.477E+01 -.106E+03   -.104E+03 0.566E+01 0.134E+03   0.158E+02 -.104E+02 -.274E+02   0.105E-03 0.316E-03 0.101E-03
   0.104E+03 0.752E+01 -.106E+03   -.123E+03 0.110E+01 0.132E+03   0.185E+02 -.861E+01 -.265E+02   0.374E-03 0.441E-03 0.187E-03
   0.862E+02 0.190E+01 -.973E+02   -.102E+03 0.849E+01 0.125E+03   0.162E+02 -.104E+02 -.274E+02   0.465E-03 -.262E-04 0.489E-03
   0.442E+02 -.767E+02 0.918E+02   -.428E+02 0.962E+02 -.119E+03   -.142E+01 -.195E+02 0.270E+02   -.123E-03 0.456E-03 0.130E-03
   0.589E+02 -.862E+02 0.105E+03   -.600E+02 0.106E+03 -.132E+03   0.106E+01 -.201E+02 0.268E+02   -.242E-03 -.407E-04 -.979E-04
   0.468E+02 -.787E+02 0.108E+03   -.474E+02 0.986E+02 -.135E+03   0.635E+00 -.199E+02 0.270E+02   -.113E-04 0.160E-03 0.385E-03
   -.468E+02 0.787E+02 -.108E+03   0.475E+02 -.986E+02 0.135E+03   -.649E+00 0.199E+02 -.270E+02   -.212E-03 -.201E-03 -.383E-03
   -.590E+02 0.862E+02 -.105E+03   0.600E+02 -.106E+03 0.132E+03   -.107E+01 0.201E+02 -.268E+02   0.950E-05 0.153E-05 -.346E-04
   -.442E+02 0.767E+02 -.918E+02   0.428E+02 -.962E+02 0.119E+03   0.140E+01 0.195E+02 -.270E+02   -.101E-03 -.480E-03 -.898E-04
   0.438E+02 0.765E+02 0.901E+02   -.614E+02 -.854E+02 -.117E+03   0.176E+02 0.891E+01 0.267E+02   0.384E-03 -.188E-03 -.119E-03
   0.455E+02 0.953E+02 0.105E+03   -.624E+02 -.107E+03 -.132E+03   0.169E+02 0.114E+02 0.264E+02   0.199E-03 -.153E-03 -.166E-03
   0.413E+02 0.808E+02 0.108E+03   -.579E+02 -.916E+02 -.135E+03   0.166E+02 0.108E+02 0.270E+02   0.242E-03 -.164E-03 0.197E-03
   -.413E+02 -.808E+02 -.108E+03   0.578E+02 0.917E+02 0.135E+03   -.165E+02 -.108E+02 -.270E+02   -.124E-03 -.933E-05 -.185E-03
   -.455E+02 -.953E+02 -.105E+03   0.624E+02 0.107E+03 0.132E+03   -.169E+02 -.115E+02 -.264E+02   -.741E-04 -.978E-05 0.386E-04
   -.438E+02 -.765E+02 -.901E+02   0.614E+02 0.855E+02 0.117E+03   -.176E+02 -.893E+01 -.267E+02   -.259E-03 0.389E-05 0.154E-03
   -.604E+02 -.288E+02 -.392E+01   0.857E+02 0.487E+02 0.420E+01   -.253E+02 -.199E+02 -.281E+00   0.242E-03 -.293E-03 -.292E-03
   -.645E+02 -.210E+02 -.664E+01   0.903E+02 0.398E+02 0.625E+01   -.258E+02 -.188E+02 0.398E+00   -.254E-04 -.734E-04 0.603E-03
   -.642E+02 -.281E+02 0.416E+01   0.901E+02 0.477E+02 -.359E+01   -.259E+02 -.196E+02 -.569E+00   0.143E-03 -.158E-03 -.251E-03
   0.643E+02 0.282E+02 -.416E+01   -.902E+02 -.478E+02 0.360E+01   0.259E+02 0.196E+02 0.569E+00   -.193E-03 0.685E-04 0.326E-03
   0.645E+02 0.211E+02 0.665E+01   -.904E+02 -.399E+02 -.626E+01   0.258E+02 0.188E+02 -.395E+00   -.244E-04 -.415E-04 -.663E-03
   0.605E+02 0.289E+02 0.391E+01   -.858E+02 -.489E+02 -.418E+01   0.253E+02 0.200E+02 0.277E+00   -.279E-03 0.185E-03 0.276E-03
   0.557E+02 -.444E+02 -.297E+01   -.855E+02 0.565E+02 0.297E+01   0.298E+02 -.121E+02 -.313E-02   0.544E-04 -.102E-03 -.548E-03
   0.512E+02 -.468E+02 -.803E+01   -.804E+02 0.597E+02 0.779E+01   0.292E+02 -.129E+02 0.234E+00   0.126E-03 -.202E-04 0.195E-03
   0.543E+02 -.401E+02 0.843E+01   -.841E+02 0.527E+02 -.824E+01   0.298E+02 -.126E+02 -.187E+00   0.149E-05 -.111E-03 -.119E-03
   -.544E+02 0.402E+02 -.843E+01   0.843E+02 -.528E+02 0.825E+01   -.299E+02 0.126E+02 0.186E+00   0.812E-04 0.136E-03 0.202E-03
   -.513E+02 0.468E+02 0.801E+01   0.805E+02 -.597E+02 -.776E+01   -.292E+02 0.129E+02 -.236E+00   0.127E-04 0.379E-04 -.279E-03
   -.558E+02 0.445E+02 0.298E+01   0.857E+02 -.566E+02 -.298E+01   -.299E+02 0.121E+02 0.222E-02   0.591E-04 0.125E-03 0.532E-03
   0.635E+01 0.658E+02 -.198E+01   -.285E+01 -.978E+02 0.213E+01   -.350E+01 0.320E+02 -.151E+00   0.272E-03 -.965E-04 -.589E-04
   0.117E+02 0.658E+02 -.528E+01   -.816E+01 -.975E+02 0.465E+01   -.357E+01 0.318E+02 0.637E+00   0.363E-04 0.162E-03 0.436E-03
   0.114E+02 0.687E+02 0.101E+02   -.728E+01 -.101E+03 -.103E+02   -.408E+01 0.320E+02 0.217E+00   0.133E-03 0.109E-03 -.776E-04
   -.113E+02 -.688E+02 -.101E+02   0.724E+01 0.101E+03 0.103E+02   0.408E+01 -.320E+02 -.216E+00   -.161E-03 -.343E-04 0.153E-03
   -.117E+02 -.659E+02 0.527E+01   0.811E+01 0.977E+02 -.464E+01   0.358E+01 -.318E+02 -.639E+00   -.795E-04 -.733E-04 -.502E-03
   -.631E+01 -.659E+02 0.198E+01   0.281E+01 0.979E+02 -.214E+01   0.351E+01 -.321E+02 0.153E+00   -.311E-03 0.181E-03 0.627E-04
   -.889E+02 0.151E+02 0.438E+01   0.118E+03 -.690E+00 -.563E+01   -.287E+02 -.144E+02 0.125E+01   -.122E-03 -.209E-03 -.635E-03
   -.874E+02 0.126E+02 -.135E+02   0.116E+03 0.215E+01 0.153E+02   -.286E+02 -.147E+02 -.188E+01   0.988E-04 0.106E-03 0.125E-03
   -.843E+02 0.119E+02 0.129E+02   0.112E+03 0.305E+01 -.138E+02   -.282E+02 -.149E+02 0.896E+00   -.123E-03 -.667E-04 -.451E-03
   0.843E+02 -.119E+02 -.129E+02   -.112E+03 -.303E+01 0.138E+02   0.282E+02 0.150E+02 -.892E+00   0.744E-04 0.274E-03 0.519E-03
   0.874E+02 -.126E+02 0.134E+02   -.116E+03 -.216E+01 -.153E+02   0.286E+02 0.147E+02 0.188E+01   -.144E-03 0.121E-03 -.185E-03
   0.889E+02 -.151E+02 -.440E+01   -.118E+03 0.696E+00 0.565E+01   0.287E+02 0.144E+02 -.125E+01   0.801E-04 0.427E-03 0.625E-03
   0.356E+02 -.744E+02 -.840E+01   -.629E+02 0.908E+02 0.912E+01   0.273E+02 -.164E+02 -.710E+00   -.179E-03 -.189E-03 0.879E-04
   0.338E+02 -.826E+02 -.999E+01   -.608E+02 0.100E+03 0.112E+02   0.270E+02 -.176E+02 -.118E+01   -.141E-03 -.227E-03 0.719E-03
   0.310E+02 -.799E+02 0.108E+02   -.582E+02 0.969E+02 -.117E+02   0.272E+02 -.170E+02 0.905E+00   -.182E-03 -.147E-03 -.104E-03
   -.310E+02 0.798E+02 -.109E+02   0.582E+02 -.968E+02 0.117E+02   -.272E+02 0.170E+02 -.905E+00   0.270E-04 -.211E-04 0.176E-03
   -.338E+02 0.826E+02 0.999E+01   0.608E+02 -.100E+03 -.112E+02   -.270E+02 0.176E+02 0.118E+01   -.296E-04 0.506E-04 -.776E-03
   -.356E+02 0.743E+02 0.842E+01   0.629E+02 -.907E+02 -.914E+01   -.273E+02 0.164E+02 0.712E+00   -.128E-05 0.170E-04 -.996E-04
   0.450E+02 0.660E+02 -.462E+01   -.455E+02 -.978E+02 0.530E+01   0.500E+00 0.318E+02 -.673E+00   -.109E-03 -.142E-03 -.266E-03
   0.543E+02 0.713E+02 -.147E+02   -.559E+02 -.103E+03 0.165E+02   0.163E+01 0.322E+02 -.183E+01   0.895E-04 -.332E-04 0.289E-03
   0.544E+02 0.694E+02 0.730E+01   -.557E+02 -.102E+03 -.763E+01   0.127E+01 0.322E+02 0.333E+00   -.114E-03 0.689E-04 -.993E-04
   -.544E+02 -.693E+02 -.728E+01   0.556E+02 0.101E+03 0.761E+01   -.125E+01 -.322E+02 -.331E+00   0.357E-03 -.942E-04 0.175E-03
   -.543E+02 -.713E+02 0.147E+02   0.559E+02 0.103E+03 -.165E+02   -.161E+01 -.321E+02 0.182E+01   0.138E-03 -.300E-04 -.362E-03
   -.450E+02 -.660E+02 0.460E+01   0.455E+02 0.978E+02 -.528E+01   -.481E+00 -.318E+02 0.671E+00   0.339E-03 0.988E-04 0.263E-03
   0.204E+02 0.206E+01 -.457E+02   -.334E+02 -.317E+01 0.766E+02   0.130E+02 0.111E+01 -.309E+02   0.129E-03 0.355E-03 -.111E-02
   -.141E+00 -.222E+00 -.484E+02   0.290E+00 0.181E+00 0.809E+02   -.146E+00 0.415E-01 -.326E+02   0.902E-04 -.344E-04 0.668E-03
   -.141E+01 -.413E+00 0.356E+02   0.211E+01 0.688E+00 -.679E+02   -.697E+00 -.272E+00 0.323E+02   0.321E-04 0.310E-04 -.454E-03
   0.141E+01 0.406E+00 -.356E+02   -.211E+01 -.682E+00 0.679E+02   0.691E+00 0.273E+00 -.323E+02   -.634E-04 -.315E-04 0.545E-03
   0.136E+00 0.223E+00 0.483E+02   -.280E+00 -.183E+00 -.809E+02   0.142E+00 -.403E-01 0.326E+02   -.116E-03 0.365E-04 -.721E-03
   -.205E+02 -.206E+01 0.457E+02   0.335E+02 0.318E+01 -.766E+02   -.131E+02 -.111E+01 0.309E+02   -.162E-03 -.356E-03 0.109E-02
   0.101E+03 0.503E+02 -.922E+01   -.987E+02 -.505E+02 0.945E+01   -.203E+01 0.235E+00 -.228E+00   0.491E-03 -.372E-03 -.453E-03
   0.110E+03 0.523E+02 -.247E+02   -.108E+03 -.534E+02 0.246E+02   -.189E+01 0.101E+01 0.117E+00   0.255E-03 0.107E-03 0.851E-03
   0.106E+03 0.491E+02 0.155E+02   -.104E+03 -.497E+02 -.154E+02   -.200E+01 0.657E+00 -.897E-01   0.240E-03 0.126E-03 -.276E-03
   -.106E+03 -.491E+02 -.155E+02   0.104E+03 0.498E+02 0.154E+02   0.200E+01 -.660E+00 0.902E-01   0.299E-04 -.355E-03 0.433E-03
   -.110E+03 -.523E+02 0.247E+02   0.108E+03 0.534E+02 -.246E+02   0.189E+01 -.102E+01 -.117E+00   0.204E-04 -.329E-03 -.970E-03
   -.101E+03 -.503E+02 0.921E+01   0.987E+02 0.506E+02 -.945E+01   0.203E+01 -.236E+00 0.229E+00   -.224E-03 0.136E-03 0.456E-03
   -.883E+02 0.687E+02 -.102E+02   0.878E+02 -.667E+02 0.101E+02   0.506E+00 -.210E+01 0.750E-01   -.198E-03 0.102E-05 -.902E-03
   -.978E+02 0.711E+02 -.249E+02   0.977E+02 -.690E+02 0.247E+02   0.337E-01 -.214E+01 0.184E+00   -.126E-03 0.678E-04 0.421E-03
   -.982E+02 0.667E+02 0.168E+02   0.978E+02 -.647E+02 -.168E+02   0.434E+00 -.198E+01 -.369E-01   -.364E-03 0.502E-04 -.271E-03
   0.982E+02 -.667E+02 -.168E+02   -.978E+02 0.647E+02 0.168E+02   -.434E+00 0.198E+01 0.370E-01   0.404E-03 0.387E-03 0.392E-03
   0.978E+02 -.711E+02 0.249E+02   -.977E+02 0.690E+02 -.247E+02   -.340E-01 0.215E+01 -.185E+00   0.185E-03 0.307E-03 -.547E-03
   0.884E+02 -.687E+02 0.102E+02   -.879E+02 0.666E+02 -.101E+02   -.508E+00 0.210E+01 -.771E-01   0.249E-03 0.339E-03 0.887E-03
   -.930E+01 -.111E+03 -.797E+01   0.792E+01 0.110E+03 0.839E+01   0.138E+01 0.151E+01 -.409E+00   -.377E-03 0.325E-03 -.511E-03
   -.103E+02 -.122E+03 -.249E+02   0.843E+01 0.121E+03 0.247E+02   0.185E+01 0.115E+01 0.188E+00   -.152E-03 -.337E-03 0.746E-03
   -.124E+02 -.117E+03 0.175E+02   0.109E+02 0.116E+03 -.173E+02   0.154E+01 0.136E+01 -.132E+00   -.840E-05 -.140E-03 -.512E-03
   0.124E+02 0.117E+03 -.175E+02   -.108E+02 -.116E+03 0.173E+02   -.155E+01 -.137E+01 0.131E+00   -.388E-03 -.672E-04 0.638E-03
   0.103E+02 0.122E+03 0.249E+02   -.842E+01 -.121E+03 -.247E+02   -.185E+01 -.116E+01 -.188E+00   -.253E-03 0.183E-03 -.876E-03
   0.929E+01 0.111E+03 0.796E+01   -.790E+01 -.110E+03 -.837E+01   -.139E+01 -.152E+01 0.410E+00   -.599E-04 -.499E-03 0.506E-03
   0.113E+01 -.365E+01 -.682E+02   -.110E+01 0.362E+01 0.682E+02   -.233E-01 0.289E-01 -.504E-01   0.130E-03 0.130E-03 0.997E-03
   0.279E+01 -.137E+01 -.314E+02   -.270E+01 0.131E+01 0.318E+02   -.883E-01 0.597E-01 -.487E+00   -.398E-04 -.616E-04 -.862E-03
   -.342E+01 -.473E+01 -.503E+02   0.332E+01 0.475E+01 0.505E+02   0.961E-01 -.221E-01 -.181E+00   0.358E-03 0.244E-03 -.172E-03
   -.279E+01 0.135E+01 0.314E+02   0.271E+01 -.129E+01 -.319E+02   0.879E-01 -.587E-01 0.484E+00   0.353E-04 0.700E-04 0.774E-03
   -.110E+01 0.366E+01 0.682E+02   0.108E+01 -.363E+01 -.683E+02   0.231E-01 -.291E-01 0.481E-01   -.783E-04 -.142E-03 -.105E-02
   0.338E+01 0.474E+01 0.504E+02   -.328E+01 -.476E+01 -.506E+02   -.947E-01 0.214E-01 0.177E+00   -.348E-03 -.266E-03 0.526E-04
   -.831E+01 -.562E+01 -.578E+02   0.807E+01 0.548E+01 0.582E+02   0.230E+00 0.131E+00 -.363E+00   -.197E-03 -.649E-04 -.983E-04
   0.306E+01 0.226E+01 -.494E+02   -.304E+01 -.226E+01 0.494E+02   -.284E-01 -.145E-01 0.446E-01   -.620E-04 0.719E-04 -.940E-05
   0.381E+01 0.128E+01 -.451E+02   -.373E+01 -.141E+01 0.452E+02   -.885E-01 0.125E+00 -.140E+00   -.726E-04 -.331E-04 0.301E-03
   -.382E+01 -.127E+01 0.450E+02   0.373E+01 0.140E+01 -.451E+02   0.887E-01 -.125E+00 0.143E+00   0.116E-03 0.514E-04 -.110E-03
   -.307E+01 -.227E+01 0.494E+02   0.304E+01 0.227E+01 -.493E+02   0.286E-01 0.145E-01 -.415E-01   0.833E-04 -.966E-04 -.741E-04
   0.834E+01 0.563E+01 0.578E+02   -.810E+01 -.549E+01 -.581E+02   -.231E+00 -.131E+00 0.366E+00   0.207E-03 0.788E-04 0.285E-03
   0.859E+01 0.409E+02 -.301E+00   -.945E+01 -.403E+02 0.376E+00   0.855E+00 -.680E+00 -.402E-01   -.531E-04 0.547E-03 -.517E-03
   0.830E+01 0.395E+02 -.751E+01   -.940E+01 -.386E+02 0.738E+01   0.110E+01 -.801E+00 0.121E+00   0.469E-04 0.183E-03 0.309E-03
   0.111E+02 0.407E+02 0.806E+01   -.121E+02 -.401E+02 -.795E+01   0.107E+01 -.617E+00 -.971E-01   0.158E-03 0.204E-03 -.363E-03
   -.110E+02 -.406E+02 -.806E+01   0.121E+02 0.400E+02 0.794E+01   -.107E+01 0.590E+00 0.962E-01   -.112E-03 0.188E-03 0.432E-03
   -.829E+01 -.393E+02 0.750E+01   0.939E+01 0.385E+02 -.737E+01   -.110E+01 0.770E+00 -.119E+00   -.229E-04 0.224E-03 -.378E-03
   -.859E+01 -.408E+02 0.299E+00   0.945E+01 0.402E+02 -.375E+00   -.852E+00 0.649E+00 0.397E-01   0.759E-04 -.147E-03 0.529E-03
   -.378E+02 -.109E+02 -.438E+01   0.379E+02 0.958E+01 0.424E+01   0.261E-02 0.134E+01 0.155E+00   -.154E-03 -.114E-03 -.270E-03
   -.400E+02 -.115E+02 -.628E+01   0.398E+02 0.101E+02 0.615E+01   0.216E+00 0.137E+01 0.115E+00   -.170E-03 -.350E-04 0.217E-03
   -.413E+02 -.135E+02 0.858E+01   0.412E+02 0.123E+02 -.850E+01   0.635E-01 0.119E+01 -.850E-01   0.426E-05 0.280E-04 -.373E-03
   0.412E+02 0.134E+02 -.859E+01   -.411E+02 -.122E+02 0.851E+01   -.384E-01 -.117E+01 0.873E-01   -.352E-03 -.241E-03 0.434E-03
   0.399E+02 0.114E+02 0.628E+01   -.397E+02 -.101E+02 -.615E+01   -.193E+00 -.136E+01 -.117E+00   -.152E-03 -.163E-03 -.263E-03
   0.378E+02 0.108E+02 0.437E+01   -.378E+02 -.949E+01 -.423E+01   0.197E-01 -.132E+01 -.151E+00   -.177E-03 -.120E-03 0.242E-03
   0.299E+02 -.292E+02 -.391E+01   -.287E+02 0.298E+02 0.377E+01   -.126E+01 -.645E+00 0.156E+00   -.346E-04 -.197E-03 -.424E-04
   0.307E+02 -.285E+02 -.779E+01   -.294E+02 0.290E+02 0.758E+01   -.131E+01 -.518E+00 0.196E+00   0.369E-04 -.120E-03 0.495E-03
   0.313E+02 -.301E+02 0.863E+01   -.303E+02 0.306E+02 -.856E+01   -.101E+01 -.448E+00 -.739E-01   -.887E-05 -.118E-03 -.106E-04
   -.312E+02 0.301E+02 -.861E+01   0.302E+02 -.305E+02 0.854E+01   0.980E+00 0.461E+00 0.725E-01   0.375E-03 -.645E-04 0.796E-04
   -.306E+02 0.285E+02 0.776E+01   0.293E+02 -.290E+02 -.756E+01   0.128E+01 0.529E+00 -.189E+00   0.292E-03 -.616E-04 -.583E-03
   -.298E+02 0.291E+02 0.389E+01   0.285E+02 -.298E+02 -.376E+01   0.122E+01 0.657E+00 -.153E+00   0.378E-03 0.262E-04 0.258E-04
   -.107E+01 -.293E+00 0.721E+02   0.124E+01 0.340E+00 -.799E+02   -.164E+00 -.516E-01 0.782E+01   0.169E-04 0.357E-05 -.613E-04
   -.886E-01 0.103E+00 -.706E+02   0.117E+00 -.111E+00 0.785E+02   -.287E-01 0.531E-02 -.788E+01   0.151E-04 -.161E-06 -.682E-04
   0.213E+02 0.117E+01 -.654E+02   -.244E+02 -.143E+01 0.725E+02   0.312E+01 0.261E+00 -.714E+01   -.839E-05 -.152E-04 0.267E-04
   -.212E+02 -.117E+01 0.654E+02   0.243E+02 0.143E+01 -.726E+02   -.311E+01 -.260E+00 0.714E+01   0.309E-05 0.169E-04 -.145E-04
   0.958E-01 -.106E+00 0.706E+02   -.125E+00 0.114E+00 -.785E+02   0.295E-01 -.570E-02 0.788E+01   -.203E-04 -.148E-05 0.887E-04
   0.108E+01 0.290E+00 -.721E+02   -.125E+01 -.337E+00 0.799E+02   0.166E+00 0.513E-01 -.782E+01   -.216E-04 -.316E-05 0.550E-04
 -----------------------------------------------------------------------------------------------
   0.715E-01 -.390E-02 -.235E-02   0.185E-12 0.159E-12 0.270E-12   -.724E-01 0.304E-02 0.114E-02   -.370E-04 -.403E-04 0.109E-03
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      2.82091      0.69630      0.50099        -0.007888      0.005826     -0.001618
      2.95451      0.74696      7.35443        -0.001255     -0.001655      0.009274
      2.82085      0.67479     14.31596         0.001954     -0.004317      0.010044
      1.95660      7.59744      6.41865        -0.002335      0.007290     -0.010612
      1.82320      7.52553     13.38013        -0.000315      0.005181     -0.013288
      1.95682      7.57626     20.23350         0.006338     -0.002437     -0.001494
      7.51197      2.14410      0.46127        -0.001720     -0.010040     -0.018041
      7.44211      2.17102      7.36724        -0.001160      0.010741      0.004847
      7.56207      2.12414     14.31665        -0.000260     -0.002345     -0.006319
     -2.78456      6.14840      6.41793        -0.001660     -0.001144      0.003109
     -2.66449      6.10145     13.36734        -0.001163     -0.012835     -0.007035
     -2.73447      6.12837     20.27339        -0.000590      0.005078      0.011701
      3.94641      5.40948      0.45053         0.012795      0.005068     -0.021789
      3.94277      5.34412      7.36078         0.002713     -0.000441     -0.002001
      3.94115      5.45050     14.29500        -0.003586     -0.002632      0.003834
      0.83639      2.82193      6.43954         0.007485      0.002423     -0.007235
      0.83477      2.92821     13.37383         0.002216      0.000744     -0.004033
      0.83094      2.86285     20.28408        -0.008167     -0.004516      0.016322
      1.87264      7.55166      3.91320        -0.015753      0.008077      0.011187
      1.98892      7.62583     10.88682        -0.011414      0.000801     -0.004364
      1.85037      7.53710     17.72867        -0.012781      0.019956      0.039248
      2.92695      0.73518      3.00577         0.010612     -0.016030     -0.034478
      2.78871      0.64661      9.84767         0.010456      0.001546      0.005867
      2.90491      0.72074     16.82141         0.015214     -0.004649     -0.008764
     -2.68114      6.11090      3.92044        -0.004693      0.007598      0.001799
     -2.77924      6.16427     10.86793        -0.004752      0.012587     -0.001252
     -2.77279      6.17358     17.76872        -0.004287      0.012171      0.003754
      7.55016      2.09901      2.96586         0.002322     -0.015641     -0.000576
      7.55702      2.10814      9.86658         0.002794     -0.015262      0.004116
      7.45866      2.16155     16.81412         0.002288     -0.010305      0.000761
      0.82447      2.88871      3.93972         0.007415     -0.005195     -0.003190
      0.82154      2.75108     10.87843         0.006945     -0.001928     -0.003743
      0.83522      2.77558     17.78227         0.002730     -0.000535      0.001937
      3.94222      5.49670      2.95226         0.000819      0.000451      0.001021
      3.95605      5.52139      9.85610        -0.004607      0.000902      0.004649
      3.95300      5.38367     16.79473        -0.002727      0.005201      0.007811
     -0.85623      4.03372      1.73663         0.000769     -0.005787     -0.005954
     -0.83992      4.02086      8.62672        -0.006256     -0.001494      0.004096
     -0.84721      4.04096     15.57725        -0.007048     -0.003105     -0.000941
      5.62493      4.23156      5.15735        -0.007320     -0.009154      0.000788
      5.61770      4.25169     12.10779        -0.006258     -0.008905     -0.003738
      5.63369      4.23894     18.99795        -0.014780     -0.006815      0.005534
      1.70268      5.51029      1.70948         0.030611     -0.005970     -0.003586
      1.71265      5.53744      8.63298         0.006444     -0.002161     -0.007788
      1.70670      5.50406     15.55052         0.008900      0.000435     -0.000586
      3.07068      2.76845      5.18398         0.009612     -0.007032      0.000483
      3.06478      2.73494     12.10159         0.009310     -0.003477      0.007603
      3.07456      2.76227     19.02509        -0.012521      0.000125      0.003441
     -0.88440      6.98843      1.73408        -0.002897      0.049969      0.005335
     -0.87070      6.98338      8.61140        -0.001727     -0.007617      0.005947
     -0.85663      6.99770     15.55736         0.001245     -0.002003      0.001107
      5.63431      1.27461      5.17729        -0.004219      0.017958     -0.001243
      5.64841      1.28889     12.12312        -0.001488      0.025353     -0.005638
      5.66191      1.28385     19.00039        -0.000004     -0.032550     -0.005235
      5.03319      1.01180      1.67258        -0.002205     -0.002378     -0.001181
      5.02846      1.01634      8.72773        -0.001708     -0.003134     -0.002256
      5.01490      1.04281     15.50976         0.002864      0.001415     -0.015499
     -0.23748      7.22961      5.22474         0.004118      0.005694      0.015549
     -0.25085      7.25605     12.00685         0.006912      0.008827      0.002428
     -0.25578      7.26061     19.06222         0.007964      0.008335      0.000657
      6.14459      3.80242      1.75600        -0.016236      0.009204      0.006214
      6.15137      3.85123      8.70104        -0.004754      0.001994      0.007179
      6.14711      3.84208     15.50662        -0.004844      0.003943      0.010271
     -1.36949      4.43042      5.22799        -0.001918     -0.003342     -0.010298
     -1.37362      4.42120     12.03365        -0.002030     -0.001045     -0.007149
     -1.36719      4.47004     18.97844         0.010606     -0.009384     -0.006140
      3.17650      3.41371      1.75566        -0.001699     -0.002660      0.004679
      3.14481      3.40731      8.73108         0.000404     -0.000121     -0.002577
      3.15414      3.38937     15.51629        -0.001135     -0.006704      0.004030
      1.62332      4.88312      5.21820         0.004251     -0.000698     -0.004233
      1.63280      4.86512     12.00353         0.002087     -0.005217      0.002645
      1.60076      4.85873     18.97888         0.004610     -0.003446     -0.004507
      0.05792      0.00425      1.61623        -0.000474     -0.002342     -0.001865
     -0.00078      0.00251      8.26631         0.002364      0.000082     -0.020907
     -4.79081      8.26707     15.79370         0.004691      0.003610      0.032605
      0.01615      0.00534      4.94096        -0.004929     -0.003565     -0.035416
     -4.77372      8.26989     12.46813        -0.002586     -0.000005      0.023215
     -0.05682     -0.00426     19.11836        -0.000122      0.001985      0.003535
      1.20759      2.13912      1.77795         0.001375      0.000576      0.008628
      1.18619      2.04308      8.64988         0.001892     -0.002772     -0.001862
      1.18361      2.07418     15.54543         0.006132     -0.008758      0.001334
      3.59392      6.19819      5.18915        -0.008135      0.010250     -0.001702
      3.59148      6.22935     12.08464        -0.004073      0.004013      0.001812
      3.56988      6.13301     18.95654        -0.003499      0.001229     -0.008694
      7.19141     -0.01016      1.72830        -0.003957     -0.002477     -0.009326
      7.19156      0.00456      8.65018        -0.002773     -0.002174     -0.005945
      7.14505      0.00620     15.53923        -0.005014     -0.008436      0.005574
      2.40852     -0.00613      5.19534         0.004908      0.005468     -0.005637
     -2.41390      8.26789     12.08438         0.002441     -0.000238      0.005823
      2.36196      0.01024     19.00640         0.003693     -0.000442      0.009651
     -3.56070      6.14796      1.76037         0.001205      0.008402      0.003826
      5.95441      6.22912      8.64259         0.001290      0.002748      0.004796
     -3.58089      6.20230     15.53702         0.001309      0.004169     -0.006868
     -1.19380      2.07021      5.19754         0.001386     -0.002949      0.006767
     -1.17682      2.04325     12.09198         0.001085     -0.001308     -0.004719
     -1.21413      2.12460     18.97415         0.001789     -0.007467     -0.003590
      0.00837      5.50350      6.92834         0.000912      0.001314     -0.002237
      0.00635      5.51307     13.81212        -0.001527      0.000829     -0.002299
     -0.01300      5.50855      0.01216        -0.004205     -0.006457      0.004772
      4.77126      2.75934      6.92246         0.001647     -0.000819      0.002942
      4.76932      2.76897     13.80619        -0.001237     -0.001257      0.002390
      4.79031      2.76380     20.72242         0.004155      0.006454     -0.003727
      4.76479      2.70966      3.47086        -0.006269     -0.005332      0.000821
      4.79161      2.76186     10.40375        -0.005938     -0.012611     -0.001392
      4.78061      2.74652     17.27304        -0.005973      0.000947     -0.001371
     -0.00318      5.52595      3.46148         0.005759     -0.001125      0.000970
     -0.01399      5.51054     10.33081         0.005782      0.012806      0.000971
      0.01274      5.56287     17.26374         0.006442      0.005476     -0.001900
      3.66859      0.25090      1.72579        -0.005101     -0.057557      0.035093
      3.67344      0.24404      8.63642        -0.000472      0.018847     -0.011974
      3.66576      0.25415     15.54976        -0.016240     -0.002833      0.019963
      1.11180      8.01857      5.18486         0.013399     -0.024616     -0.021594
      1.10422      8.02870     12.09807         0.000323     -0.046838      0.014305
      1.10887      8.02185     19.00878         0.006333      0.028541     -0.036027
      7.50774      3.03808      1.72938         0.016079      0.032196      0.012945
      7.49600      3.05882      8.63970         0.014109     -0.002576     -0.011300
      7.50183      3.06532     15.55094         0.002826      0.000381     -0.007215
     -2.72455      5.20696      5.18364         0.021492      0.016853      0.007969
     -2.71855      5.21348     12.09489         0.007712      0.016004      0.010040
     -2.73061      5.23419     19.00513         0.006045     -0.011586     -0.009487
      3.15918      4.97665      1.71596        -0.023529     -0.012863      0.020321
      3.15576      4.96738      8.64502        -0.010701      0.002690     -0.006801
      3.15217      4.95085     15.53641         0.002719      0.012929     -0.002405
      1.62566      3.32143      5.19808        -0.031387      0.000199      0.001725
      1.62209      3.30489     12.08949        -0.013254      0.008196      0.012047
      1.61850      3.29561     19.01858        -0.004463      0.023505     -0.018095
      0.03668      0.01222      3.96040         0.006094     -0.004369      0.033301
     -4.76992      8.26906     13.44674        -0.000456     -0.001909     -0.022704
      9.10789     -0.03684     20.01574         0.004445     -0.000848      0.006005
      0.44387      0.03675      0.71824        -0.003744      0.000836     -0.007748
      9.54748      0.00339      7.28776         0.000668      0.001869      0.020388
     -4.81150      8.26023     16.77421        -0.006086      0.004337     -0.030615
 -----------------------------------------------------------------------------------
    total drift:                               -0.000906     -0.000907     -0.001105


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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -934.62586492 eV

  energy  without entropy=     -934.62586492  energy(sigma->0) =     -934.62586492
 
 d Force = 0.1331264E-03[-0.305E-06, 0.267E-03]  d Energy = 0.1422480E-03-0.912E-05
 d Force = 0.4047026E+00[ 0.404E+00, 0.405E+00]  d Ewald  = 0.4047020E+00 0.560E-06


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


    POTLOK:  cpu time    0.04: real time    0.05


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


 stress matrix after NEB project (eV)
    -46.93265      0.54755      0.62808
      0.54755    -43.72442     -0.31989
      0.62808     -0.31989    -46.02293
  FORCES: max atom, RMS     0.067604    0.018609
  FORCE total and by dimension    0.213799    0.057557
  Stress total and by dimension   78.956962   46.932652


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


    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   :      61322.30 KBytes
  max/ min on nodes  :       5746.24       4784.66

    ORTHCH:  cpu time    0.24: real time    0.24
     LOOP+:  cpu time   10.66: real time   10.72


----------------------------------------- Iteration   54(   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  :  4392
 total energy-change (2. order) :-0.1156499E-03  (-0.3728251E-02)
 number of electron     864.0000028 magnetization 
 augmentation part      122.8591987 magnetization 

 Broyden mixing:
  rms(total) = 0.41431E-02    rms(broyden)= 0.41228E-02
  rms(prec ) = 0.42212E-02
  weight for this iteration     100.00

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      3158.96111844
  Ewald energy   TEWEN  =    -49542.01980295
  -Hartree energ DENC   =    -17289.86026319
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      3631.57395921
  PAW double counting   =    101743.63242307  -101739.87616641
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -8039.72353245
  atomic energy  EATOM  =     67142.68628395
  ---------------------------------------------------
  free energy    TOTEN  =      -934.62598034 eV

  energy without entropy =     -934.62598034  energy(sigma->0) =     -934.62598034


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




----------------------------------------- Iteration   54(   2)  ---------------------------------------


    POTLOK:  cpu time    0.03: real time    0.03
    SETDIJ:  cpu time    0.01: real time    0.01
    EDDIAG:  cpu time    0.34: real time    0.34
  RMM-DIIS:  cpu time    0.73: real time    0.73
    ORTHCH:  cpu time    0.12: real time    0.12
       DOS:  cpu time    0.00: real time    0.00
    CHARGE:  cpu time    0.04: real time    0.04
    MIXING:  cpu time    0.00: real time    0.00
    --------------------------------------------
      LOOP:  cpu time    1.27: real time    1.28

 eigenvalue-minimisations  :  4177
 total energy-change (2. order) :-0.9231319E-04  (-0.1047216E-03)
 number of electron     864.0000028 magnetization 
 augmentation part      122.8591802 magnetization 

 Broyden mixing:
  rms(total) = 0.16702E-02    rms(broyden)= 0.16637E-02
  rms(prec ) = 0.17458E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.9819
  0.9819

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      3158.96111844
  Ewald energy   TEWEN  =    -49542.01980295
  -Hartree energ DENC   =    -17289.87264487
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      3631.57507331
  PAW double counting   =    101744.31957231  -101740.56342165
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -8039.71225119
  atomic energy  EATOM  =     67142.68628395
  ---------------------------------------------------
  free energy    TOTEN  =      -934.62607265 eV

  energy without entropy =     -934.62607265  energy(sigma->0) =     -934.62607265


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




----------------------------------------- Iteration   54(   3)  ---------------------------------------


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

 eigenvalue-minimisations  :  5129
 total energy-change (2. order) : 0.7569775E-05  (-0.3604786E-05)
 number of electron     864.0000028 magnetization 
 augmentation part      122.8592073 magnetization 

 Broyden mixing:
  rms(total) = 0.10424E-02    rms(broyden)= 0.10415E-02
  rms(prec ) = 0.10959E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.6593
  1.0530  2.2656

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      3158.96111844
  Ewald energy   TEWEN  =    -49542.01980295
  -Hartree energ DENC   =    -17289.86927176
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      3631.57501103
  PAW double counting   =    101744.48415227  -101740.72821133
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -8039.71534472
  atomic energy  EATOM  =     67142.68628395
  ---------------------------------------------------
  free energy    TOTEN  =      -934.62606508 eV

  energy without entropy =     -934.62606508  energy(sigma->0) =     -934.62606508


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




----------------------------------------- Iteration   54(   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    0.76: real time    0.76
    ORTHCH:  cpu time    0.12: real time    0.12
       DOS:  cpu time    0.00: real time    0.00
    CHARGE:  cpu time    0.04: real time    0.04
    MIXING:  cpu time    0.00: real time    0.00
    --------------------------------------------
      LOOP:  cpu time    1.30: real time    1.31

 eigenvalue-minimisations  :  4170
 total energy-change (2. order) : 0.1459615E-05  (-0.1726029E-05)
 number of electron     864.0000028 magnetization 
 augmentation part      122.8592525 magnetization 

 Broyden mixing:
  rms(total) = 0.33527E-03    rms(broyden)= 0.33487E-03
  rms(prec ) = 0.35444E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.3376
  2.2687  0.9437  0.8004

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      3158.96111844
  Ewald energy   TEWEN  =    -49542.01980295
  -Hartree energ DENC   =    -17289.86549901
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      3631.57498393
  PAW double counting   =    101744.73989683  -101740.98434963
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -8039.71869518
  atomic energy  EATOM  =     67142.68628395
  ---------------------------------------------------
  free energy    TOTEN  =      -934.62606362 eV

  energy without entropy =     -934.62606362  energy(sigma->0) =     -934.62606362


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




----------------------------------------- Iteration   54(   5)  ---------------------------------------


    POTLOK:  cpu time    0.03: real time    0.03
    SETDIJ:  cpu time    0.01: real time    0.01
    EDDIAG:  cpu time    0.34: real time    0.34
  RMM-DIIS:  cpu time    0.48: real time    0.48
    ORTHCH:  cpu time    0.12: real time    0.12
       DOS:  cpu time    0.00: real time    0.00
    --------------------------------------------
      LOOP:  cpu time    0.97: real time    0.98

 eigenvalue-minimisations  :  2475
 total energy-change (2. order) : 0.4129543E-06  (-0.2168925E-07)
 number of electron     864.0000028 magnetization 
 augmentation part      122.8592525 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      3158.96111844
  Ewald energy   TEWEN  =    -49542.01980295
  -Hartree energ DENC   =    -17289.86666478
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      3631.57506285
  PAW double counting   =    101744.75795691  -101741.00245863
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -8039.71755900
  atomic energy  EATOM  =     67142.68628395
  ---------------------------------------------------
  free energy    TOTEN  =      -934.62606321 eV

  energy without entropy =     -934.62606321  energy(sigma->0) =     -934.62606321


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




 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 -71.5168       2 -71.4679       3 -71.4822       4 -71.4817       5 -71.4665
       6 -71.5161       7 -71.5102       8 -71.4680       9 -71.4888      10 -71.4874
      11 -71.4669      12 -71.5086      13 -71.4964      14 -71.4526      15 -71.5039
      16 -71.5026      17 -71.4508      18 -71.4951      19 -71.4610      20 -71.4842
      21 -71.5009      22 -71.5021      23 -71.4848      24 -71.4620      25 -71.4913
      26 -71.4926      27 -71.5366      28 -71.5376      29 -71.4937      30 -71.4929
      31 -71.5085      32 -71.4880      33 -71.5106      34 -71.5114      35 -71.4888
      36 -71.5100      37 -71.7496      38 -71.7385      39 -71.6923      40 -71.6956
      41 -71.7416      42 -71.7534      43 -71.7374      44 -71.7253      45 -71.7052
      46 -71.7088      47 -71.7283      48 -71.7411      49 -71.7083      50 -71.7297
      51 -71.7016      52 -71.7049      53 -71.7330      54 -71.7119      55 -71.7033
      56 -71.6931      57 -71.6952      58 -71.6929      59 -71.6912      60 -71.7014
      61 -71.7539      62 -71.7007      63 -71.6934      64 -71.6915      65 -71.6989
      66 -71.7527      67 -71.7357      68 -71.6880      69 -71.6962      70 -71.6943
      71 -71.6863      72 -71.7344      73 -71.3168      74 -71.0883      75 -71.1484
      76 -71.1483      77 -71.0883      78 -71.3171      79 -44.6572      80 -44.5849
      81 -44.6209      82 -44.6213      83 -44.5850      84 -44.6580      85 -44.7123
      86 -44.5996      87 -44.6073      88 -44.6073      89 -44.5995      90 -44.7128
      91 -44.6139      92 -44.5887      93 -44.6294      94 -44.6294      95 -44.5889
      96 -44.6143      97 -44.7890      98 -44.9463      99 -44.8802     100 -44.9493
     101 -44.7921     102 -44.8832     103 -44.8424     104 -44.8650     105 -44.9014
     106 -44.8981     107 -44.8622     108 -44.8395     109 -86.5611     110 -86.5411
     111 -86.5329     112 -86.5328     113 -86.5408     114 -86.5612     115 -86.5814
     116 -86.5450     117 -86.5364     118 -86.5360     119 -86.5448     120 -86.5815
     121 -86.5661     122 -86.5374     123 -86.5461     124 -86.5459     125 -86.5371
     126 -86.5662     127 -35.7870     128 -35.7599     129 -36.2116     130 -36.2112
     131 -35.7602     132 -35.7874
 
 
 
 E-fermi :   2.0566     XC(G=0): -10.0062     alpha+bet :-11.5698


 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -36.0562      2.00000
      2     -36.0532      2.00000
      3     -36.0171      2.00000
      4     -36.0138      2.00000
      5     -35.9977      2.00000
      6     -35.9946      2.00000
      7     -35.9864      2.00000
      8     -35.9837      2.00000
      9     -35.9596      2.00000
     10     -35.9567      2.00000
     11     -35.9146      2.00000
     12     -35.9115      2.00000
     13     -35.8314      2.00000
     14     -35.8309      2.00000
     15     -35.7861      2.00000
     16     -35.7853      2.00000
     17     -35.7526      2.00000
     18     -35.7526      2.00000
     19     -35.7447      2.00000
     20     -35.7446      2.00000
     21     -35.7430      2.00000
     22     -35.7429      2.00000
     23     -35.7321      2.00000
     24     -35.7321      2.00000
     25     -35.7228      2.00000
     26     -35.7221      2.00000
     27     -35.7125      2.00000
     28     -35.7122      2.00000
     29     -35.7090      2.00000
     30     -35.7081      2.00000
     31     -18.3211      2.00000
     32     -18.3010      2.00000
     33     -18.2955      2.00000
     34     -18.2846      2.00000
     35     -18.2693      2.00000
     36     -18.2584      2.00000
     37     -18.2581      2.00000
     38     -18.2477      2.00000
     39     -18.2444      2.00000
     40     -18.2212      2.00000
     41     -18.2201      2.00000
     42     -18.1720      2.00000
     43     -18.1694      2.00000
     44     -18.1566      2.00000
     45     -18.1492      2.00000
     46     -18.1481      2.00000
     47     -18.0742      2.00000
     48     -18.0612      2.00000
     49     -17.5642      2.00000
     50     -17.4516      2.00000
     51     -17.4434      2.00000
     52     -17.3006      2.00000
     53     -17.2948      2.00000
     54     -17.2726      2.00000
     55     -17.2449      2.00000
     56     -17.2421      2.00000
     57     -17.2346      2.00000
     58     -17.2341      2.00000
     59     -17.2277      2.00000
     60     -17.2271      2.00000
     61     -17.2110      2.00000
     62     -17.1847      2.00000
     63     -17.1845      2.00000
     64     -17.1799      2.00000
     65     -17.1791      2.00000
     66     -17.1730      2.00000
     67     -17.1604      2.00000
     68     -17.1468      2.00000
     69     -17.1296      2.00000
     70     -17.1122      2.00000
     71     -17.1076      2.00000
     72     -17.1062      2.00000
     73     -17.0861      2.00000
     74     -17.0860      2.00000
     75     -17.0806      2.00000
     76     -17.0775      2.00000
     77     -17.0752      2.00000
     78     -17.0722      2.00000
     79     -17.0708      2.00000
     80     -17.0542      2.00000
     81     -17.0522      2.00000
     82     -17.0449      2.00000
     83     -17.0437      2.00000
     84     -17.0392      2.00000
     85     -17.0381      2.00000
     86     -17.0286      2.00000
     87     -17.0272      2.00000
     88     -17.0042      2.00000
     89     -16.9921      2.00000
     90     -16.9623      2.00000
     91     -16.9614      2.00000
     92     -16.9521      2.00000
     93     -16.9345      2.00000
     94     -16.9328      2.00000
     95     -16.9243      2.00000
     96     -16.9232      2.00000
     97     -16.9121      2.00000
     98     -16.8965      2.00000
     99     -16.8916      2.00000
    100     -16.8904      2.00000
    101     -16.8876      2.00000
    102     -16.8820      2.00000
    103     -16.8801      2.00000
    104     -16.8766      2.00000
    105     -16.8728      2.00000
    106     -16.8672      2.00000
    107     -16.8625      2.00000
    108     -16.8617      2.00000
    109     -16.8562      2.00000
    110     -16.8505      2.00000
    111     -16.8494      2.00000
    112     -16.8453      2.00000
    113     -16.8428      2.00000
    114     -16.8389      2.00000
    115     -16.8357      2.00000
    116     -16.8042      2.00000
    117     -16.8018      2.00000
    118     -16.7912      2.00000
    119     -16.7814      2.00000
    120     -16.7751      2.00000
    121     -16.7703      2.00000
    122     -16.7370      2.00000
    123     -16.7304      2.00000
    124     -16.6997      2.00000
    125     -16.6962      2.00000
    126     -16.6939      2.00000
    127     -16.6874      2.00000
    128     -16.6836      2.00000
    129     -16.6813      2.00000
    130     -16.6748      2.00000
    131     -16.6434      2.00000
    132     -16.6431      2.00000
    133     -16.6401      2.00000
    134     -16.6302      2.00000
    135     -16.6140      2.00000
    136     -16.6110      2.00000
    137     -16.5955      2.00000
    138     -16.5912      2.00000
    139     -15.5863      2.00000
    140     -15.4452      2.00000
    141     -15.4425      2.00000
    142     -15.4327      2.00000
    143     -15.4223      2.00000
    144     -15.3919      2.00000
    145     -15.3816      2.00000
    146     -15.3791      2.00000
    147     -15.3716      2.00000
    148     -15.3590      2.00000
    149     -15.3514      2.00000
    150     -15.3480      2.00000
    151     -15.3247      2.00000
    152     -15.3180      2.00000
    153     -15.3146      2.00000
    154     -15.3042      2.00000
    155     -15.2500      2.00000
    156     -15.2452      2.00000
    157     -15.2383      2.00000
    158     -15.2325      2.00000
    159     -15.2310      2.00000
    160     -15.2232      2.00000
    161     -15.2216      2.00000
    162     -15.2049      2.00000
    163     -15.2039      2.00000
    164     -15.1927      2.00000
    165     -15.1887      2.00000
    166     -15.1874      2.00000
    167     -15.1829      2.00000
    168     -15.1767      2.00000
    169     -15.1706      2.00000
    170     -15.1692      2.00000
    171     -15.1674      2.00000
    172     -15.1611      2.00000
    173     -15.1458      2.00000
    174     -15.1392      2.00000
    175     -15.1099      2.00000
    176     -15.0998      2.00000
    177     -15.0940      2.00000
    178     -15.0865      2.00000
    179     -15.0834      2.00000
    180     -15.0830      2.00000
    181     -15.0791      2.00000
    182     -15.0593      2.00000
    183     -15.0520      2.00000
    184     -15.0426      2.00000
    185     -15.0388      2.00000
    186     -15.0357      2.00000
    187     -15.0303      2.00000
    188     -15.0172      2.00000
    189     -15.0105      2.00000
    190     -14.9637      2.00000
    191     -14.9505      2.00000
    192     -14.9478      2.00000
    193     -14.9311      2.00000
    194     -14.8070      2.00000
    195     -14.7392      2.00000
    196     -14.7177      2.00000
    197     -14.6502      2.00000
    198     -14.6374      2.00000
    199      -5.3280      2.00000
    200      -5.1840      2.00000
    201      -5.1757      2.00000
    202      -5.0006      2.00000
    203      -4.9972      2.00000
    204      -4.9358      2.00000
    205      -4.9249      2.00000
    206      -4.9149      2.00000
    207      -4.9050      2.00000
    208      -4.9048      2.00000
    209      -4.8936      2.00000
    210      -4.8537      2.00000
    211      -4.8461      2.00000
    212      -4.8267      2.00000
    213      -4.8209      2.00000
    214      -4.8185      2.00000
    215      -4.8185      2.00000
    216      -4.8154      2.00000
    217      -3.2888      2.00000
    218      -3.1328      2.00000
    219      -3.0818      2.00000
    220      -3.0739      2.00000
    221      -3.0358      2.00000
    222      -3.0209      2.00000
    223      -3.0198      2.00000
    224      -3.0175      2.00000
    225      -3.0039      2.00000
    226      -2.9954      2.00000
    227      -2.9952      2.00000
    228      -2.9794      2.00000
    229      -2.9791      2.00000
    230      -2.9706      2.00000
    231      -2.9641      2.00000
    232      -2.9327      2.00000
    233      -2.9292      2.00000
    234      -2.9272      2.00000
    235      -2.8660      2.00000
    236      -2.8427      2.00000
    237      -2.8151      2.00000
    238      -2.7812      2.00000
    239      -2.7728      2.00000
    240      -2.7519      2.00000
    241      -2.7488      2.00000
    242      -2.7182      2.00000
    243      -2.6913      2.00000
    244      -2.6574      2.00000
    245      -2.6533      2.00000
    246      -2.6403      2.00000
    247      -2.6392      2.00000
    248      -2.6319      2.00000
    249      -2.6061      2.00000
    250      -2.5998      2.00000
    251      -2.5733      2.00000
    252      -2.5586      2.00000
    253      -2.5527      2.00000
    254      -2.5487      2.00000
    255      -2.5445      2.00000
    256      -2.5411      2.00000
    257      -2.4884      2.00000
    258      -2.4808      2.00000
    259      -2.4717      2.00000
    260      -2.4649      2.00000
    261      -2.4598      2.00000
    262      -2.4521      2.00000
    263      -2.4431      2.00000
    264      -2.4373      2.00000
    265      -2.4209      2.00000
    266      -2.4182      2.00000
    267      -2.4118      2.00000
    268      -2.4108      2.00000
    269      -2.4003      2.00000
    270      -2.3587      2.00000
    271      -2.3381      2.00000
    272      -2.3171      2.00000
    273      -2.3141      2.00000
    274      -2.1568      2.00000
    275      -1.8661      2.00000
    276      -1.7549      2.00000
    277      -1.1060      2.00000
    278      -1.0874      2.00000
    279      -1.0840      2.00000
    280      -1.0634      2.00000
    281      -1.0435      2.00000
    282      -1.0101      2.00000
    283      -0.8864      2.00000
    284      -0.8706      2.00000
    285      -0.8680      2.00000
    286      -0.8607      2.00000
    287      -0.7950      2.00000
    288      -0.7848      2.00000
    289      -0.7420      2.00000
    290      -0.7380      2.00000
    291      -0.7181      2.00000
    292      -0.6936      2.00000
    293      -0.6847      2.00000
    294      -0.6797      2.00000
    295      -0.6745      2.00000
    296      -0.6684      2.00000
    297      -0.6591      2.00000
    298      -0.6144      2.00000
    299      -0.5290      2.00000
    300      -0.5183      2.00000
    301      -0.5091      2.00000
    302      -0.5088      2.00000
    303      -0.5059      2.00000
    304      -0.4963      2.00000
    305      -0.4898      2.00000
    306      -0.4672      2.00000
    307      -0.4632      2.00000
    308      -0.4627      2.00000
    309      -0.4604      2.00000
    310      -0.4505      2.00000
    311      -0.4344      2.00000
    312      -0.4045      2.00000
    313      -0.3980      2.00000
    314      -0.3850      2.00000
    315      -0.3687      2.00000
    316      -0.3562      2.00000
    317      -0.3537      2.00000
    318      -0.3473      2.00000
    319      -0.3455      2.00000
    320      -0.3292      2.00000
    321      -0.3188      2.00000
    322      -0.3093      2.00000
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    478       9.2485      0.00000
    479       9.2518      0.00000
    480       9.2791      0.00000
    481       9.3056      0.00000
    482       9.3211      0.00000
    483       9.3289      0.00000
    484       9.3372      0.00000
    485       9.3514      0.00000
    486       9.3599      0.00000
    487       9.3604      0.00000
    488       9.3783      0.00000
    489       9.3849      0.00000
    490       9.4002      0.00000
    491       9.4101      0.00000
    492       9.4116      0.00000
    493       9.4293      0.00000
    494       9.4329      0.00000
    495       9.4455      0.00000
    496       9.4501      0.00000
    497       9.4593      0.00000
    498       9.4620      0.00000
    499       9.4724      0.00000
    500       9.4896      0.00000
    501       9.4969      0.00000
    502       9.5127      0.00000
    503       9.5168      0.00000
    504       9.5398      0.00000
    505       9.5559      0.00000
    506       9.5792      0.00000
    507       9.6127      0.00000
    508       9.6129      0.00000
    509       9.6310      0.00000
    510       9.6612      0.00000
    511       9.6791      0.00000
    512       9.6800      0.00000
    513       9.7046      0.00000
    514       9.7241      0.00000
    515       9.7409      0.00000
    516       9.7563      0.00000
    517       9.7677      0.00000
    518       9.7967      0.00000
    519       9.8055      0.00000
    520       9.8424      0.00000
    521       9.8434      0.00000
    522       9.8618      0.00000

 k-point     4 :       0.5000    0.5000    0.0000
  band No.  band energies     occupation 
      1     -36.0562      2.00000
      2     -36.0532      2.00000
      3     -36.0171      2.00000
      4     -36.0138      2.00000
      5     -35.9977      2.00000
      6     -35.9946      2.00000
      7     -35.9864      2.00000
      8     -35.9837      2.00000
      9     -35.9596      2.00000
     10     -35.9567      2.00000
     11     -35.9146      2.00000
     12     -35.9115      2.00000
     13     -35.8314      2.00000
     14     -35.8309      2.00000
     15     -35.7861      2.00000
     16     -35.7853      2.00000
     17     -35.7526      2.00000
     18     -35.7526      2.00000
     19     -35.7447      2.00000
     20     -35.7446      2.00000
     21     -35.7429      2.00000
     22     -35.7429      2.00000
     23     -35.7321      2.00000
     24     -35.7320      2.00000
     25     -35.7228      2.00000
     26     -35.7221      2.00000
     27     -35.7125      2.00000
     28     -35.7122      2.00000
     29     -35.7090      2.00000
     30     -35.7081      2.00000
     31     -18.3189      2.00000
     32     -18.3174      2.00000
     33     -18.2960      2.00000
     34     -18.2937      2.00000
     35     -18.2845      2.00000
     36     -18.2825      2.00000
     37     -18.2312      2.00000
     38     -18.2300      2.00000
     39     -18.2274      2.00000
     40     -18.2243      2.00000
     41     -18.2183      2.00000
     42     -18.2093      2.00000
     43     -18.1698      2.00000
     44     -18.1695      2.00000
     45     -18.1287      2.00000
     46     -18.1262      2.00000
     47     -18.1196      2.00000
     48     -18.0287      2.00000
     49     -17.4140      2.00000
     50     -17.3980      2.00000
     51     -17.3703      2.00000
     52     -17.3644      2.00000
     53     -17.3502      2.00000
     54     -17.3461      2.00000
     55     -17.2489      2.00000
     56     -17.2457      2.00000
     57     -17.2400      2.00000
     58     -17.2343      2.00000
     59     -17.2198      2.00000
     60     -17.2175      2.00000
     61     -17.2093      2.00000
     62     -17.2011      2.00000
     63     -17.1948      2.00000
     64     -17.1838      2.00000
     65     -17.1770      2.00000
     66     -17.1574      2.00000
     67     -17.1519      2.00000
     68     -17.1456      2.00000
     69     -17.1398      2.00000
     70     -17.1360      2.00000
     71     -17.1299      2.00000
     72     -17.1175      2.00000
     73     -17.1118      2.00000
     74     -17.1093      2.00000
     75     -17.1087      2.00000
     76     -17.0885      2.00000
     77     -17.0742      2.00000
     78     -17.0606      2.00000
     79     -17.0599      2.00000
     80     -17.0544      2.00000
     81     -17.0493      2.00000
     82     -17.0410      2.00000
     83     -17.0358      2.00000
     84     -17.0322      2.00000
     85     -17.0177      2.00000
     86     -17.0153      2.00000
     87     -17.0087      2.00000
     88     -16.9903      2.00000
     89     -16.9891      2.00000
     90     -16.9745      2.00000
     91     -16.9514      2.00000
     92     -16.9474      2.00000
     93     -16.9369      2.00000
     94     -16.9299      2.00000
     95     -16.9242      2.00000
     96     -16.9115      2.00000
     97     -16.9080      2.00000
     98     -16.9010      2.00000
     99     -16.8992      2.00000
    100     -16.8976      2.00000
    101     -16.8961      2.00000
    102     -16.8880      2.00000
    103     -16.8833      2.00000
    104     -16.8831      2.00000
    105     -16.8782      2.00000
    106     -16.8741      2.00000
    107     -16.8712      2.00000
    108     -16.8633      2.00000
    109     -16.8520      2.00000
    110     -16.8495      2.00000
    111     -16.8490      2.00000
    112     -16.8409      2.00000
    113     -16.8388      2.00000
    114     -16.8280      2.00000
    115     -16.8191      2.00000
    116     -16.8060      2.00000
    117     -16.7985      2.00000
    118     -16.7877      2.00000
    119     -16.7782      2.00000
    120     -16.7775      2.00000
    121     -16.7734      2.00000
    122     -16.7566      2.00000
    123     -16.7277      2.00000
    124     -16.7241      2.00000
    125     -16.7073      2.00000
    126     -16.7047      2.00000
    127     -16.6860      2.00000
    128     -16.6761      2.00000
    129     -16.6698      2.00000
    130     -16.6613      2.00000
    131     -16.6437      2.00000
    132     -16.6420      2.00000
    133     -16.6289      2.00000
    134     -16.6250      2.00000
    135     -16.6149      2.00000
    136     -16.6115      2.00000
    137     -16.6026      2.00000
    138     -16.5960      2.00000
    139     -15.5206      2.00000
    140     -15.4854      2.00000
    141     -15.4410      2.00000
    142     -15.4283      2.00000
    143     -15.4181      2.00000
    144     -15.4124      2.00000
    145     -15.3880      2.00000
    146     -15.3847      2.00000
    147     -15.3700      2.00000
    148     -15.3604      2.00000
    149     -15.3480      2.00000
    150     -15.3450      2.00000
    151     -15.3418      2.00000
    152     -15.3121      2.00000
    153     -15.3097      2.00000
    154     -15.3070      2.00000
    155     -15.3040      2.00000
    156     -15.2988      2.00000
    157     -15.2655      2.00000
    158     -15.2576      2.00000
    159     -15.2503      2.00000
    160     -15.2468      2.00000
    161     -15.2163      2.00000
    162     -15.2152      2.00000
    163     -15.2132      2.00000
    164     -15.2096      2.00000
    165     -15.1962      2.00000
    166     -15.1890      2.00000
    167     -15.1803      2.00000
    168     -15.1770      2.00000
    169     -15.1661      2.00000
    170     -15.1613      2.00000
    171     -15.1319      2.00000
    172     -15.1231      2.00000
    173     -15.1148      2.00000
    174     -15.1076      2.00000
    175     -15.1067      2.00000
    176     -15.1001      2.00000
    177     -15.0879      2.00000
    178     -15.0867      2.00000
    179     -15.0713      2.00000
    180     -15.0674      2.00000
    181     -15.0635      2.00000
    182     -15.0589      2.00000
    183     -15.0502      2.00000
    184     -15.0475      2.00000
    185     -15.0465      2.00000
    186     -15.0375      2.00000
    187     -15.0359      2.00000
    188     -15.0009      2.00000
    189     -14.9985      2.00000
    190     -14.9747      2.00000
    191     -14.9586      2.00000
    192     -14.9488      2.00000
    193     -14.9034      2.00000
    194     -14.7922      2.00000
    195     -14.7226      2.00000
    196     -14.7107      2.00000
    197     -14.6503      2.00000
    198     -14.6410      2.00000
    199      -5.1940      2.00000
    200      -5.1256      2.00000
    201      -5.0890      2.00000
    202      -5.0744      2.00000
    203      -5.0072      2.00000
    204      -5.0045      2.00000
    205      -4.9958      2.00000
    206      -4.9280      2.00000
    207      -4.9260      2.00000
    208      -4.9236      2.00000
    209      -4.9082      2.00000
    210      -4.9033      2.00000
    211      -4.8603      2.00000
    212      -4.8384      2.00000
    213      -4.8287      2.00000
    214      -4.7941      2.00000
    215      -4.7810      2.00000
    216      -4.7397      2.00000
    217      -3.3148      2.00000
    218      -3.3092      2.00000
    219      -3.2403      2.00000
    220      -3.2254      2.00000
    221      -3.2018      2.00000
    222      -3.1932      2.00000
    223      -3.1791      2.00000
    224      -2.9946      2.00000
    225      -2.9887      2.00000
    226      -2.9794      2.00000
    227      -2.9671      2.00000
    228      -2.9561      2.00000
    229      -2.9525      2.00000
    230      -2.9118      2.00000
    231      -2.8960      2.00000
    232      -2.8913      2.00000
    233      -2.8745      2.00000
    234      -2.8658      2.00000
    235      -2.8541      2.00000
    236      -2.8482      2.00000
    237      -2.8456      2.00000
    238      -2.8242      2.00000
    239      -2.8182      2.00000
    240      -2.8071      2.00000
    241      -2.7913      2.00000
    242      -2.7868      2.00000
    243      -2.7511      2.00000
    244      -2.6715      2.00000
    245      -2.6585      2.00000
    246      -2.6501      2.00000
    247      -2.6322      2.00000
    248      -2.6193      2.00000
    249      -2.6141      2.00000
    250      -2.6096      2.00000
    251      -2.5879      2.00000
    252      -2.5787      2.00000
    253      -2.5627      2.00000
    254      -2.5396      2.00000
    255      -2.4935      2.00000
    256      -2.4752      2.00000
    257      -2.4624      2.00000
    258      -2.4512      2.00000
    259      -2.4507      2.00000
    260      -2.4330      2.00000
    261      -2.4228      2.00000
    262      -2.4182      2.00000
    263      -2.4123      2.00000
    264      -2.3737      2.00000
    265      -2.3724      2.00000
    266      -2.3446      2.00000
    267      -2.3430      2.00000
    268      -2.3331      2.00000
    269      -2.3313      2.00000
    270      -2.3219      2.00000
    271      -2.2809      2.00000
    272      -2.2761      2.00000
    273      -2.2070      2.00000
    274      -2.1492      2.00000
    275      -1.8679      2.00000
    276      -1.7317      2.00000
    277      -1.0640      2.00000
    278      -1.0008      2.00000
    279      -0.9982      2.00000
    280      -0.9809      2.00000
    281      -0.9801      2.00000
    282      -0.9715      2.00000
    283      -0.9535      2.00000
    284      -0.8411      2.00000
    285      -0.8379      2.00000
    286      -0.8159      2.00000
    287      -0.7994      2.00000
    288      -0.7950      2.00000
    289      -0.7761      2.00000
    290      -0.7729      2.00000
    291      -0.7496      2.00000
    292      -0.6853      2.00000
    293      -0.6757      2.00000
    294      -0.6177      2.00000
    295      -0.6146      2.00000
    296      -0.5934      2.00000
    297      -0.5813      2.00000
    298      -0.5767      2.00000
    299      -0.5636      2.00000
    300      -0.5523      2.00000
    301      -0.5485      2.00000
    302      -0.5364      2.00000
    303      -0.5270      2.00000
    304      -0.4888      2.00000
    305      -0.4852      2.00000
    306      -0.4848      2.00000
    307      -0.4730      2.00000
    308      -0.4656      2.00000
    309      -0.4578      2.00000
    310      -0.4541      2.00000
    311      -0.4312      2.00000
    312      -0.4237      2.00000
    313      -0.4147      2.00000
    314      -0.3988      2.00000
    315      -0.3965      2.00000
    316      -0.3488      2.00000
    317      -0.3442      2.00000
    318      -0.3356      2.00000
    319      -0.3197      2.00000
    320      -0.3155      2.00000
    321      -0.3065      2.00000
    322      -0.2945      2.00000
    323      -0.2838      2.00000
    324      -0.2530      2.00000
    325      -0.2498      2.00000
    326      -0.2415      2.00000
    327      -0.2096      2.00000
    328      -0.1989      2.00000
    329      -0.1949      2.00000
    330      -0.1556      2.00000
    331      -0.1041      2.00000
    332      -0.0930      2.00000
    333      -0.0476      2.00000
    334      -0.0471      2.00000
    335      -0.0438      2.00000
    336      -0.0303      2.00000
    337       0.0247      2.00000
    338       0.0471      2.00000
    339       0.0620      2.00000
    340       0.0929      2.00000
    341       0.1124      2.00000
    342       0.1175      2.00000
    343       0.1523      2.00000
    344       0.1543      2.00000
    345       0.1631      2.00000
    346       0.1680      2.00000
    347       0.1727      2.00000
    348       0.1887      2.00000
    349       0.2089      2.00000
    350       0.2236      2.00000
    351       0.2245      2.00000
    352       0.2304      2.00000
    353       0.2709      2.00000
    354       0.3073      2.00000
    355       0.3116      2.00000
    356       0.3376      2.00000
    357       0.3392      2.00000
    358       0.4179      2.00000
    359       0.4357      2.00000
    360       0.4536      2.00000
    361       0.4749      2.00000
    362       0.4977      2.00000
    363       0.5050      2.00000
    364       0.5099      2.00000
    365       0.5197      2.00000
    366       0.5627      2.00000
    367       0.8322      2.00000
    368       0.8731      2.00000
    369       0.9184      2.00000
    370       0.9275      2.00000
    371       0.9392      2.00000
    372       0.9588      2.00000
    373       0.9899      2.00000
    374       1.0334      2.00000
    375       1.0674      2.00000
    376       1.0708      2.00000
    377       1.0938      2.00000
    378       1.1024      2.00000
    379       1.1406      2.00000
    380       1.1479      2.00000
    381       1.1526      2.00000
    382       1.1631      2.00000
    383       1.1764      2.00000
    384       1.1844      2.00000
    385       1.1924      2.00000
    386       1.2162      2.00000
    387       1.2291      2.00000
    388       1.2299      2.00000
    389       1.2384      2.00000
    390       1.2439      2.00000
    391       1.2582      2.00000
    392       1.2668      2.00000
    393       1.2937      2.00000
    394       1.2957      2.00000
    395       1.3115      2.00000
    396       1.3159      2.00000
    397       1.3305      2.00000
    398       1.3436      2.00000
    399       1.3473      2.00000
    400       1.3658      2.00000
    401       1.3717      2.00000
    402       1.3890      2.00000
    403       1.4057      2.00000
    404       1.4155      2.00000
    405       1.4349      2.00000
    406       1.4423      2.00000
    407       1.4725      2.00000
    408       1.4755      2.00000
    409       1.4826      2.00000
    410       1.4833      2.00000
    411       1.5078      2.00000
    412       1.5202      2.00000
    413       1.5482      2.00000
    414       1.5506      2.00000
    415       1.5517      2.00000
    416       1.5683      2.00000
    417       1.5699      2.00000
    418       1.5844      2.00000
    419       1.5976      2.00000
    420       1.6017      2.00000
    421       1.6123      2.00000
    422       1.6336      2.00000
    423       1.6389      2.00000
    424       1.6597      2.00000
    425       1.6651      2.00000
    426       1.7400      2.00000
    427       1.7685      2.00000
    428       1.7837      2.00000
    429       1.7986      2.00000
    430       1.7999      2.00000
    431       1.8058      2.00000
    432       1.8188      2.00000
    433       7.6412      0.00000
    434       8.1103      0.00000
    435       8.1473      0.00000
    436       8.1768      0.00000
    437       8.1894      0.00000
    438       8.4174      0.00000
    439       8.4395      0.00000
    440       8.4507      0.00000
    441       8.4674      0.00000
    442       8.4811      0.00000
    443       8.5227      0.00000
    444       8.5505      0.00000
    445       8.5555      0.00000
    446       8.6012      0.00000
    447       8.6325      0.00000
    448       8.6506      0.00000
    449       8.6660      0.00000
    450       8.7605      0.00000
    451       8.7742      0.00000
    452       8.7926      0.00000
    453       8.8273      0.00000
    454       8.8482      0.00000
    455       8.8716      0.00000
    456       8.8752      0.00000
    457       8.8947      0.00000
    458       8.9049      0.00000
    459       8.9237      0.00000
    460       8.9240      0.00000
    461       8.9385      0.00000
    462       8.9735      0.00000
    463       8.9758      0.00000
    464       8.9865      0.00000
    465       9.0244      0.00000
    466       9.0776      0.00000
    467       9.0794      0.00000
    468       9.0926      0.00000
    469       9.1257      0.00000
    470       9.1445      0.00000
    471       9.1460      0.00000
    472       9.1619      0.00000
    473       9.1645      0.00000
    474       9.1776      0.00000
    475       9.2151      0.00000
    476       9.2316      0.00000
    477       9.2324      0.00000
    478       9.2462      0.00000
    479       9.2582      0.00000
    480       9.2752      0.00000
    481       9.3006      0.00000
    482       9.3214      0.00000
    483       9.3248      0.00000
    484       9.3490      0.00000
    485       9.3562      0.00000
    486       9.3587      0.00000
    487       9.3689      0.00000
    488       9.3838      0.00000
    489       9.3915      0.00000
    490       9.4035      0.00000
    491       9.4044      0.00000
    492       9.4103      0.00000
    493       9.4296      0.00000
    494       9.4415      0.00000
    495       9.4422      0.00000
    496       9.4443      0.00000
    497       9.4629      0.00000
    498       9.4713      0.00000
    499       9.4832      0.00000
    500       9.4859      0.00000
    501       9.4908      0.00000
    502       9.5001      0.00000
    503       9.5143      0.00000
    504       9.5488      0.00000
    505       9.5588      0.00000
    506       9.5780      0.00000
    507       9.5841      0.00000
    508       9.6137      0.00000
    509       9.6394      0.00000
    510       9.6522      0.00000
    511       9.6737      0.00000
    512       9.6918      0.00000
    513       9.7064      0.00000
    514       9.7074      0.00000
    515       9.7408      0.00000
    516       9.7503      0.00000
    517       9.7566      0.00000
    518       9.7883      0.00000
    519       9.8131      0.00000
    520       9.8392      0.00000
    521       9.8408      0.00000
    522       9.8712      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
 12.378 -15.076   0.024  -0.065  -0.043  -0.031   0.082   0.054
-15.076  18.383  -0.031   0.083   0.055   0.039  -0.104  -0.070
  0.024  -0.031  -8.570   0.026   0.020  10.312  -0.035  -0.027
 -0.065   0.083   0.026  -8.645  -0.054  -0.035  10.412   0.072
 -0.043   0.055   0.020  -0.054  -8.601  -0.027   0.072  10.354
 -0.031   0.039  10.312  -0.035  -0.027 -12.260   0.048   0.037
  0.082  -0.104  -0.035  10.412   0.072   0.048 -12.395  -0.097
  0.054  -0.070  -0.027   0.072  10.354   0.037  -0.097 -12.316
 total augmentation occupancy for first ion, spin component:           1
  2.916   0.520  -0.090   0.247   0.167  -0.039   0.108   0.073
  0.520   0.137  -0.085   0.231   0.155  -0.021   0.060   0.040
 -0.090  -0.085   2.209  -0.038  -0.044   0.263  -0.037  -0.031
  0.247   0.231  -0.038   2.372   0.111  -0.037   0.375   0.080
  0.167   0.155  -0.044   0.111   2.261  -0.031   0.080   0.307
 -0.039  -0.021   0.263  -0.037  -0.031   0.036  -0.011  -0.009
  0.108   0.060  -0.037   0.375   0.080  -0.011   0.069   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    0.02: real time    0.01
    FORNL :  cpu time    0.44: real time    0.44
    STRESS:  cpu time    1.33: real time    1.33
    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  3158.96112  3158.96112  3158.96112
  Ewald  -16828.15481-16861.10167-15853.23228    18.17537    20.57843   -57.48221
  Hartree  5624.50655  5605.43972  6059.92330     8.46133    10.36894   -12.07386
  E(xc)   -4053.12491 -4053.26168 -4048.52316     0.05887     0.00633    -0.26666
  Local   -2057.83492 -2011.49659 -3388.90794   -25.55815   -31.41242    52.58346
  n-local -2180.13956 -2181.05565 -2195.63322    -0.05204     0.45162     0.30041
  augment  1163.91845  1164.38486  1164.11931    -0.02225    -0.00901     1.04712
  Kinetic 15124.94717 15134.40752 15057.28269    -0.52543    -0.30320    16.51547
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total     -46.92091   -43.72238   -46.01018     0.53770    -0.31930     0.62374
  in kB     -45.88270   -42.75494   -44.99211     0.52580    -0.31224     0.60993
  external pressure =      -44.54 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
 -----------------------------------------------------------------------------------------------
   0.865E+02 -.785E-01 0.101E+03   -.104E+03 0.999E+01 -.127E+03   0.177E+02 -.990E+01 0.265E+02   0.313E-04 -.111E-02 0.124E-02
   0.838E+02 -.265E+01 0.917E+02   -.991E+02 0.139E+02 -.119E+03   0.153E+02 -.113E+02 0.276E+02   -.108E-03 -.290E-03 0.199E-03
   0.933E+02 0.599E+01 0.112E+03   -.111E+03 0.315E+01 -.139E+03   0.178E+02 -.914E+01 0.269E+02   -.737E-03 -.796E-03 0.873E-03
   -.933E+02 -.598E+01 -.112E+03   0.111E+03 -.317E+01 0.139E+03   -.178E+02 0.915E+01 -.269E+02   0.702E-03 0.736E-03 -.880E-03
   -.838E+02 0.267E+01 -.917E+02   0.991E+02 -.140E+02 0.119E+03   -.153E+02 0.113E+02 -.276E+02   0.428E-04 0.189E-03 -.226E-03
   -.865E+02 0.110E+00 -.101E+03   0.104E+03 -.100E+02 0.127E+03   -.177E+02 0.991E+01 -.265E+02   -.799E-04 0.103E-02 -.122E-02
   -.446E+02 0.743E+02 0.100E+03   0.443E+02 -.937E+02 -.128E+03   0.234E+00 0.194E+02 0.276E+02   -.284E-03 0.394E-03 -.109E-02
   -.403E+02 0.747E+02 0.930E+02   0.387E+02 -.939E+02 -.121E+03   0.164E+01 0.192E+02 0.276E+02   0.123E-03 0.398E-03 0.161E-03
   -.511E+02 0.780E+02 0.111E+03   0.521E+02 -.979E+02 -.138E+03   -.105E+01 0.199E+02 0.269E+02   -.445E-03 0.538E-03 -.430E-03
   0.511E+02 -.780E+02 -.111E+03   -.521E+02 0.979E+02 0.138E+03   0.104E+01 -.199E+02 -.269E+02   0.537E-03 -.524E-03 0.419E-03
   0.403E+02 -.747E+02 -.930E+02   -.386E+02 0.939E+02 0.121E+03   -.165E+01 -.192E+02 -.276E+02   -.205E-04 -.356E-03 -.174E-03
   0.446E+02 -.743E+02 -.999E+02   -.443E+02 0.936E+02 0.128E+03   -.250E+00 -.194E+02 -.276E+02   0.387E-03 -.402E-03 0.109E-02
   -.430E+02 -.769E+02 0.992E+02   0.603E+02 0.862E+02 -.127E+03   -.173E+02 -.932E+01 0.275E+02   0.774E-03 0.219E-03 -.635E-03
   -.428E+02 -.720E+02 0.930E+02   0.600E+02 0.798E+02 -.121E+03   -.172E+02 -.778E+01 0.278E+02   0.328E-03 0.201E-03 -.297E-03
   -.416E+02 -.847E+02 0.111E+03   0.586E+02 0.951E+02 -.138E+03   -.169E+02 -.104E+02 0.270E+02   -.788E-05 -.457E-04 -.366E-03
   0.416E+02 0.847E+02 -.111E+03   -.586E+02 -.951E+02 0.138E+03   0.169E+02 0.104E+02 -.270E+02   -.454E-04 0.114E-03 0.329E-03
   0.428E+02 0.720E+02 -.929E+02   -.600E+02 -.798E+02 0.121E+03   0.172E+02 0.777E+01 -.278E+02   -.355E-03 -.121E-03 0.258E-03
   0.430E+02 0.769E+02 -.992E+02   -.603E+02 -.862E+02 0.127E+03   0.173E+02 0.931E+01 -.275E+02   -.847E-03 -.146E-03 0.654E-03
   -.862E+02 -.186E+01 0.973E+02   0.102E+03 -.854E+01 -.125E+03   -.162E+02 0.104E+02 0.274E+02   -.110E-02 0.381E-03 -.522E-04
   -.104E+03 -.749E+01 0.106E+03   0.123E+03 -.114E+01 -.132E+03   -.185E+02 0.863E+01 0.265E+02   -.877E-03 -.598E-03 -.173E-03
   -.886E+02 -.473E+01 0.106E+03   0.104E+03 -.571E+01 -.134E+03   -.158E+02 0.105E+02 0.274E+02   -.744E-03 0.404E-03 0.295E-05
   0.887E+02 0.475E+01 -.106E+03   -.104E+03 0.568E+01 0.134E+03   0.158E+02 -.104E+02 -.274E+02   0.699E-03 -.476E-03 0.447E-04
   0.104E+03 0.752E+01 -.106E+03   -.123E+03 0.110E+01 0.132E+03   0.185E+02 -.862E+01 -.265E+02   0.842E-03 0.487E-03 0.158E-03
   0.863E+02 0.188E+01 -.973E+02   -.102E+03 0.851E+01 0.125E+03   0.162E+02 -.104E+02 -.274E+02   0.108E-02 -.459E-03 0.487E-04
   0.442E+02 -.766E+02 0.918E+02   -.428E+02 0.961E+02 -.119E+03   -.141E+01 -.195E+02 0.270E+02   -.156E-04 0.145E-02 0.249E-03
   0.589E+02 -.862E+02 0.105E+03   -.600E+02 0.106E+03 -.132E+03   0.106E+01 -.201E+02 0.268E+02   -.419E-03 0.676E-03 -.108E-03
   0.468E+02 -.786E+02 0.108E+03   -.474E+02 0.986E+02 -.135E+03   0.635E+00 -.199E+02 0.270E+02   -.647E-04 0.938E-03 -.576E-03
   -.468E+02 0.786E+02 -.108E+03   0.475E+02 -.986E+02 0.135E+03   -.648E+00 0.199E+02 -.270E+02   0.172E-03 -.938E-03 0.614E-03
   -.590E+02 0.862E+02 -.105E+03   0.600E+02 -.106E+03 0.132E+03   -.108E+01 0.201E+02 -.268E+02   0.496E-03 -.643E-03 0.811E-04
   -.442E+02 0.766E+02 -.918E+02   0.428E+02 -.961E+02 0.119E+03   0.140E+01 0.195E+02 -.270E+02   0.112E-03 -.142E-02 -.287E-03
   0.439E+02 0.765E+02 0.901E+02   -.614E+02 -.854E+02 -.117E+03   0.176E+02 0.892E+01 0.267E+02   0.412E-03 -.124E-03 0.361E-03
   0.455E+02 0.953E+02 0.105E+03   -.624E+02 -.107E+03 -.132E+03   0.169E+02 0.115E+02 0.264E+02   0.351E-03 -.281E-03 0.231E-03
   0.413E+02 0.808E+02 0.108E+03   -.579E+02 -.916E+02 -.135E+03   0.166E+02 0.108E+02 0.270E+02   0.412E-03 -.298E-03 -.401E-03
   -.413E+02 -.808E+02 -.108E+03   0.579E+02 0.917E+02 0.135E+03   -.165E+02 -.108E+02 -.270E+02   -.447E-03 0.377E-03 0.414E-03
   -.455E+02 -.953E+02 -.105E+03   0.624E+02 0.107E+03 0.132E+03   -.169E+02 -.115E+02 -.264E+02   -.419E-03 0.343E-03 -.235E-03
   -.439E+02 -.765E+02 -.901E+02   0.614E+02 0.855E+02 0.117E+03   -.176E+02 -.893E+01 -.267E+02   -.461E-03 0.201E-03 -.338E-03
   -.604E+02 -.288E+02 -.397E+01   0.857E+02 0.487E+02 0.425E+01   -.253E+02 -.199E+02 -.281E+00   0.756E-03 -.393E-03 0.947E-04
   -.645E+02 -.210E+02 -.666E+01   0.903E+02 0.398E+02 0.627E+01   -.258E+02 -.188E+02 0.393E+00   -.256E-04 -.348E-04 0.267E-03
   -.642E+02 -.281E+02 0.414E+01   0.901E+02 0.477E+02 -.357E+01   -.259E+02 -.196E+02 -.569E+00   -.400E-04 -.506E-03 -.360E-03
   0.643E+02 0.282E+02 -.414E+01   -.902E+02 -.478E+02 0.357E+01   0.259E+02 0.196E+02 0.570E+00   0.324E-04 0.497E-03 0.355E-03
   0.645E+02 0.211E+02 0.667E+01   -.904E+02 -.399E+02 -.628E+01   0.258E+02 0.188E+02 -.391E+00   -.167E-04 0.225E-04 -.274E-03
   0.605E+02 0.289E+02 0.396E+01   -.858E+02 -.488E+02 -.423E+01   0.253E+02 0.200E+02 0.277E+00   -.784E-03 0.372E-03 -.674E-04
   0.557E+02 -.444E+02 -.294E+01   -.855E+02 0.565E+02 0.293E+01   0.298E+02 -.121E+02 0.410E-02   0.541E-03 -.687E-03 -.163E-03
   0.512E+02 -.468E+02 -.801E+01   -.804E+02 0.597E+02 0.776E+01   0.292E+02 -.129E+02 0.238E+00   0.188E-03 -.149E-03 -.593E-03
   0.543E+02 -.401E+02 0.847E+01   -.841E+02 0.527E+02 -.829E+01   0.298E+02 -.126E+02 -.183E+00   0.187E-03 -.247E-03 -.316E-03
   -.544E+02 0.402E+02 -.847E+01   0.843E+02 -.528E+02 0.829E+01   -.299E+02 0.126E+02 0.182E+00   -.201E-03 0.224E-03 0.309E-03
   -.513E+02 0.468E+02 0.799E+01   0.805E+02 -.597E+02 -.774E+01   -.292E+02 0.129E+02 -.240E+00   -.155E-03 0.136E-03 0.584E-03
   -.558E+02 0.444E+02 0.295E+01   0.857E+02 -.565E+02 -.294E+01   -.299E+02 0.121E+02 -.484E-02   -.488E-03 0.661E-03 0.176E-03
   0.634E+01 0.659E+02 -.198E+01   -.284E+01 -.979E+02 0.214E+01   -.351E+01 0.321E+02 -.156E+00   0.219E-03 0.622E-03 0.108E-02
   0.117E+02 0.658E+02 -.528E+01   -.817E+01 -.975E+02 0.465E+01   -.357E+01 0.318E+02 0.636E+00   -.802E-04 -.169E-03 0.217E-03
   0.114E+02 0.687E+02 0.101E+02   -.729E+01 -.101E+03 -.103E+02   -.408E+01 0.320E+02 0.216E+00   0.231E-03 -.761E-04 0.582E-04
   -.113E+02 -.688E+02 -.101E+02   0.725E+01 0.101E+03 0.103E+02   0.408E+01 -.320E+02 -.216E+00   -.213E-03 0.574E-04 -.714E-04
   -.117E+02 -.659E+02 0.527E+01   0.813E+01 0.977E+02 -.463E+01   0.357E+01 -.318E+02 -.638E+00   0.597E-04 0.211E-03 -.209E-03
   -.631E+01 -.660E+02 0.199E+01   0.280E+01 0.980E+02 -.215E+01   0.351E+01 -.321E+02 0.158E+00   -.232E-03 -.600E-03 -.106E-02
   -.889E+02 0.150E+02 0.441E+01   0.118E+03 -.599E+00 -.567E+01   -.287E+02 -.144E+02 0.126E+01   -.687E-03 -.114E-02 -.379E-03
   -.874E+02 0.126E+02 -.134E+02   0.116E+03 0.216E+01 0.153E+02   -.286E+02 -.147E+02 -.188E+01   0.177E-03 -.163E-03 -.489E-03
   -.843E+02 0.119E+02 0.130E+02   0.112E+03 0.309E+01 -.139E+02   -.282E+02 -.149E+02 0.907E+00   -.540E-03 -.347E-03 -.870E-03
   0.843E+02 -.119E+02 -.129E+02   -.112E+03 -.307E+01 0.139E+02   0.282E+02 0.150E+02 -.904E+00   0.551E-03 0.263E-03 0.863E-03
   0.874E+02 -.126E+02 0.134E+02   -.116E+03 -.216E+01 -.153E+02   0.286E+02 0.147E+02 0.188E+01   -.165E-03 0.851E-04 0.481E-03
   0.889E+02 -.150E+02 -.443E+01   -.118E+03 0.603E+00 0.569E+01   0.287E+02 0.144E+02 -.126E+01   0.734E-03 0.106E-02 0.408E-03
   0.356E+02 -.744E+02 -.847E+01   -.629E+02 0.908E+02 0.920E+01   0.273E+02 -.164E+02 -.721E+00   -.537E-03 0.372E-03 0.102E-02
   0.338E+02 -.826E+02 -.100E+02   -.608E+02 0.100E+03 0.112E+02   0.270E+02 -.176E+02 -.119E+01   -.893E-04 -.193E-03 0.841E-03
   0.310E+02 -.799E+02 0.108E+02   -.582E+02 0.969E+02 -.117E+02   0.272E+02 -.170E+02 0.895E+00   -.410E-03 0.117E-03 0.276E-03
   -.310E+02 0.798E+02 -.108E+02   0.582E+02 -.968E+02 0.117E+02   -.272E+02 0.170E+02 -.896E+00   0.486E-03 -.555E-04 -.282E-03
   -.338E+02 0.826E+02 0.100E+02   0.608E+02 -.100E+03 -.112E+02   -.270E+02 0.176E+02 0.119E+01   0.149E-03 0.262E-03 -.865E-03
   -.356E+02 0.743E+02 0.849E+01   0.629E+02 -.907E+02 -.922E+01   -.273E+02 0.164E+02 0.723E+00   0.591E-03 -.290E-03 -.987E-03
   0.450E+02 0.660E+02 -.461E+01   -.455E+02 -.978E+02 0.529E+01   0.509E+00 0.318E+02 -.673E+00   -.651E-03 0.165E-03 0.322E-03
   0.543E+02 0.713E+02 -.147E+02   -.559E+02 -.103E+03 0.165E+02   0.163E+01 0.322E+02 -.183E+01   -.195E-03 0.620E-04 -.405E-03
   0.544E+02 0.694E+02 0.734E+01   -.557E+02 -.102E+03 -.767E+01   0.128E+01 0.322E+02 0.335E+00   -.418E-03 0.835E-04 -.210E-04
   -.544E+02 -.693E+02 -.732E+01   0.556E+02 0.102E+03 0.764E+01   -.126E+01 -.322E+02 -.333E+00   0.334E-03 -.895E-04 -.226E-05
   -.543E+02 -.713E+02 0.147E+02   0.559E+02 0.103E+03 -.165E+02   -.162E+01 -.321E+02 0.182E+01   0.111E-03 -.485E-04 0.386E-03
   -.449E+02 -.660E+02 0.459E+01   0.454E+02 0.978E+02 -.527E+01   -.492E+00 -.318E+02 0.672E+00   0.558E-03 -.151E-03 -.299E-03
   0.204E+02 0.210E+01 -.457E+02   -.335E+02 -.319E+01 0.766E+02   0.130E+02 0.109E+01 -.309E+02   0.197E-03 0.696E-03 -.108E-02
   -.127E+00 -.227E+00 -.484E+02   0.279E+00 0.185E+00 0.809E+02   -.151E+00 0.432E-01 -.326E+02   0.361E-03 -.215E-04 -.286E-03
   -.139E+01 -.408E+00 0.356E+02   0.210E+01 0.684E+00 -.679E+02   -.705E+00 -.272E+00 0.323E+02   0.208E-03 0.408E-04 0.185E-04
   0.139E+01 0.401E+00 -.356E+02   -.209E+01 -.678E+00 0.679E+02   0.700E+00 0.273E+00 -.323E+02   -.207E-03 -.390E-04 -.769E-04
   0.124E+00 0.228E+00 0.484E+02   -.272E+00 -.186E+00 -.809E+02   0.147E+00 -.421E-01 0.326E+02   -.349E-03 0.261E-04 0.294E-03
   -.205E+02 -.210E+01 0.457E+02   0.336E+02 0.319E+01 -.766E+02   -.131E+02 -.109E+01 0.309E+02   -.202E-03 -.702E-03 0.114E-02
   0.101E+03 0.502E+02 -.923E+01   -.987E+02 -.505E+02 0.946E+01   -.202E+01 0.236E+00 -.227E+00   0.304E-04 0.138E-03 0.380E-03
   0.110E+03 0.523E+02 -.247E+02   -.108E+03 -.534E+02 0.246E+02   -.189E+01 0.101E+01 0.117E+00   -.683E-04 0.522E-04 -.286E-03
   0.106E+03 0.491E+02 0.155E+02   -.104E+03 -.497E+02 -.154E+02   -.200E+01 0.657E+00 -.886E-01   0.189E-04 0.423E-04 -.748E-03
   -.106E+03 -.491E+02 -.155E+02   0.104E+03 0.497E+02 0.154E+02   0.200E+01 -.659E+00 0.891E-01   -.125E-03 0.238E-04 0.718E-03
   -.110E+03 -.523E+02 0.247E+02   0.108E+03 0.533E+02 -.246E+02   0.189E+01 -.102E+01 -.117E+00   -.309E-04 -.267E-05 0.246E-03
   -.101E+03 -.503E+02 0.923E+01   0.987E+02 0.505E+02 -.946E+01   0.203E+01 -.237E+00 0.227E+00   -.133E-03 -.719E-04 -.327E-03
   -.884E+02 0.687E+02 -.102E+02   0.879E+02 -.666E+02 0.101E+02   0.507E+00 -.210E+01 0.746E-01   -.535E-03 -.155E-03 0.678E-03
   -.978E+02 0.711E+02 -.249E+02   0.978E+02 -.690E+02 0.247E+02   0.346E-01 -.214E+01 0.184E+00   -.286E-04 0.894E-04 0.180E-04
   -.983E+02 0.667E+02 0.169E+02   0.978E+02 -.647E+02 -.168E+02   0.435E+00 -.198E+01 -.376E-01   -.202E-03 -.892E-04 -.163E-03
   0.983E+02 -.667E+02 -.169E+02   -.978E+02 0.647E+02 0.168E+02   -.435E+00 0.198E+01 0.377E-01   0.211E-03 -.449E-04 0.129E-03
   0.978E+02 -.711E+02 0.249E+02   -.977E+02 0.690E+02 -.247E+02   -.349E-01 0.215E+01 -.185E+00   0.323E-04 -.210E-03 -.521E-04
   0.884E+02 -.687E+02 0.102E+02   -.879E+02 0.666E+02 -.101E+02   -.508E+00 0.210E+01 -.766E-01   0.534E-03 0.354E-04 -.619E-03
   -.929E+01 -.111E+03 -.804E+01   0.790E+01 0.110E+03 0.845E+01   0.138E+01 0.152E+01 -.407E+00   0.495E-03 0.211E-03 0.388E-03
   -.103E+02 -.122E+03 -.249E+02   0.843E+01 0.121E+03 0.247E+02   0.184E+01 0.115E+01 0.187E+00   0.379E-04 0.701E-04 0.201E-03
   -.124E+02 -.117E+03 0.175E+02   0.109E+02 0.116E+03 -.173E+02   0.154E+01 0.136E+01 -.133E+00   -.589E-04 0.180E-03 -.474E-03
   0.124E+02 0.117E+03 -.175E+02   -.108E+02 -.116E+03 0.173E+02   -.155E+01 -.136E+01 0.132E+00   0.184E-03 -.101E-03 0.450E-03
   0.103E+02 0.122E+03 0.249E+02   -.842E+01 -.121E+03 -.247E+02   -.185E+01 -.115E+01 -.187E+00   0.755E-04 -.113E-04 -.228E-03
   0.927E+01 0.111E+03 0.803E+01   -.788E+01 -.109E+03 -.844E+01   -.138E+01 -.152E+01 0.408E+00   -.365E-03 -.142E-03 -.311E-03
   0.111E+01 -.363E+01 -.682E+02   -.109E+01 0.361E+01 0.682E+02   -.221E-01 0.285E-01 -.504E-01   -.137E-03 -.254E-03 0.706E-04
   0.282E+01 -.135E+01 -.314E+02   -.273E+01 0.129E+01 0.318E+02   -.882E-01 0.596E-01 -.487E+00   0.824E-04 0.147E-03 -.201E-03
   -.340E+01 -.472E+01 -.503E+02   0.330E+01 0.473E+01 0.505E+02   0.962E-01 -.210E-01 -.181E+00   -.169E-03 -.580E-04 0.325E-03
   -.282E+01 0.133E+01 0.314E+02   0.273E+01 -.127E+01 -.319E+02   0.878E-01 -.588E-01 0.484E+00   -.871E-04 -.139E-03 0.201E-03
   -.109E+01 0.364E+01 0.682E+02   0.106E+01 -.361E+01 -.683E+02   0.218E-01 -.287E-01 0.483E-01   0.111E-03 0.247E-03 -.120E-03
   0.336E+01 0.473E+01 0.504E+02   -.326E+01 -.474E+01 -.505E+02   -.948E-01 0.203E-01 0.177E+00   0.162E-03 0.525E-04 -.244E-03
   -.837E+01 -.568E+01 -.578E+02   0.814E+01 0.554E+01 0.581E+02   0.230E+00 0.130E+00 -.364E+00   -.409E-03 -.480E-03 0.970E-03
   0.308E+01 0.223E+01 -.494E+02   -.306E+01 -.223E+01 0.494E+02   -.296E-01 -.145E-01 0.441E-01   0.429E-04 -.242E-03 -.609E-04
   0.374E+01 0.123E+01 -.450E+02   -.365E+01 -.135E+01 0.452E+02   -.871E-01 0.125E+00 -.140E+00   -.280E-03 -.373E-03 -.692E-03
   -.374E+01 -.121E+01 0.450E+02   0.366E+01 0.134E+01 -.451E+02   0.873E-01 -.125E+00 0.143E+00   0.270E-03 0.369E-03 0.711E-03
   -.308E+01 -.224E+01 0.494E+02   0.306E+01 0.224E+01 -.493E+02   0.297E-01 0.145E-01 -.412E-01   -.467E-04 0.256E-03 0.292E-04
   0.840E+01 0.569E+01 0.577E+02   -.816E+01 -.555E+01 -.581E+02   -.231E+00 -.131E+00 0.367E+00   0.399E-03 0.473E-03 -.996E-03
   0.858E+01 0.409E+02 -.294E+00   -.944E+01 -.403E+02 0.367E+00   0.852E+00 -.673E+00 -.420E-01   0.111E-03 -.767E-03 0.565E-03
   0.831E+01 0.395E+02 -.752E+01   -.941E+01 -.387E+02 0.738E+01   0.110E+01 -.804E+00 0.123E+00   0.173E-03 0.234E-04 -.186E-04
   0.111E+02 0.407E+02 0.809E+01   -.121E+02 -.401E+02 -.797E+01   0.107E+01 -.619E+00 -.990E-01   -.266E-04 -.414E-03 0.142E-03
   -.110E+02 -.406E+02 -.808E+01   0.121E+02 0.400E+02 0.797E+01   -.107E+01 0.594E+00 0.981E-01   0.144E-04 0.239E-03 -.155E-03
   -.831E+01 -.394E+02 0.751E+01   0.940E+01 0.385E+02 -.737E+01   -.110E+01 0.776E+00 -.121E+00   -.199E-03 -.195E-03 0.152E-04
   -.859E+01 -.408E+02 0.292E+00   0.944E+01 0.401E+02 -.366E+00   -.849E+00 0.645E+00 0.415E-01   -.124E-03 0.595E-03 -.540E-03
   -.378E+02 -.109E+02 -.440E+01   0.378E+02 0.960E+01 0.426E+01   -.155E-02 0.134E+01 0.153E+00   0.150E-03 0.222E-05 0.184E-03
   -.399E+02 -.115E+02 -.627E+01   0.397E+02 0.101E+02 0.615E+01   0.214E+00 0.137E+01 0.116E+00   0.130E-03 -.900E-04 0.295E-03
   -.413E+02 -.135E+02 0.855E+01   0.412E+02 0.123E+02 -.847E+01   0.609E-01 0.119E+01 -.829E-01   -.171E-03 -.303E-03 -.143E-03
   0.412E+02 0.134E+02 -.856E+01   -.411E+02 -.122E+02 0.848E+01   -.384E-01 -.118E+01 0.850E-01   0.342E-03 0.396E-03 0.127E-03
   0.399E+02 0.115E+02 0.628E+01   -.397E+02 -.101E+02 -.615E+01   -.194E+00 -.136E+01 -.117E+00   0.727E-05 0.181E-03 -.316E-03
   0.377E+02 0.108E+02 0.440E+01   -.377E+02 -.952E+01 -.425E+01   0.214E-01 -.132E+01 -.149E+00   0.629E-05 0.955E-04 -.151E-03
   0.298E+02 -.292E+02 -.390E+01   -.286E+02 0.298E+02 0.376E+01   -.125E+01 -.646E+00 0.155E+00   0.151E-04 0.220E-04 -.251E-04
   0.307E+02 -.285E+02 -.779E+01   -.294E+02 0.290E+02 0.759E+01   -.130E+01 -.519E+00 0.197E+00   -.275E-04 0.100E-03 -.411E-03
   0.313E+02 -.301E+02 0.865E+01   -.302E+02 0.306E+02 -.857E+01   -.101E+01 -.449E+00 -.750E-01   -.911E-04 0.206E-04 -.251E-03
   -.311E+02 0.301E+02 -.863E+01   0.301E+02 -.305E+02 0.856E+01   0.981E+00 0.462E+00 0.735E-01   -.729E-04 0.636E-04 0.241E-03
   -.306E+02 0.285E+02 0.777E+01   0.293E+02 -.290E+02 -.756E+01   0.128E+01 0.528E+00 -.191E+00   -.105E-03 -.199E-04 0.413E-03
   -.297E+02 0.291E+02 0.389E+01   0.285E+02 -.298E+02 -.375E+01   0.122E+01 0.656E+00 -.151E+00   -.169E-03 0.583E-04 0.489E-04
   -.109E+01 -.292E+00 0.721E+02   0.126E+01 0.339E+00 -.799E+02   -.166E+00 -.515E-01 0.782E+01   0.894E-05 0.335E-05 0.102E-03
   -.958E-01 0.107E+00 -.706E+02   0.125E+00 -.114E+00 0.785E+02   -.298E-01 0.563E-02 -.788E+01   -.438E-05 -.750E-05 -.107E-04
   0.213E+02 0.114E+01 -.654E+02   -.244E+02 -.140E+01 0.725E+02   0.312E+01 0.257E+00 -.714E+01   -.765E-05 -.237E-04 0.440E-04
   -.212E+02 -.114E+01 0.654E+02   0.243E+02 0.140E+01 -.725E+02   -.311E+01 -.257E+00 0.714E+01   0.851E-05 0.234E-04 -.401E-04
   0.103E+00 -.109E+00 0.706E+02   -.132E+00 0.117E+00 -.785E+02   0.306E-01 -.597E-02 0.788E+01   0.628E-05 0.821E-05 0.789E-05
   0.109E+01 0.289E+00 -.721E+02   -.127E+01 -.336E+00 0.799E+02   0.168E+00 0.512E-01 -.783E+01   -.744E-05 -.302E-05 -.102E-03
 -----------------------------------------------------------------------------------------------
   0.701E-01 -.299E-02 -.493E-03   -.500E-12 0.626E-12 0.256E-12   -.706E-01 0.262E-02 -.544E-03   -.974E-05 0.678E-05 -.919E-05
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      2.82077      0.69602      0.50118        -0.008601      0.005316     -0.001954
      2.95444      0.74686      7.35447        -0.001861     -0.000966      0.008833
      2.82051      0.67456     14.31625         0.000851     -0.004463      0.009144
      1.95694      7.59768      6.41836        -0.001209      0.007126     -0.009623
      1.82326      7.52563     13.38008         0.000512      0.004227     -0.012509
      1.95696      7.57655     20.23332         0.007199     -0.002159     -0.000834
      7.51176      2.14433      0.46104        -0.002984     -0.008309     -0.014939
      7.44210      2.17117      7.36724        -0.001607      0.010577      0.004286
      7.56186      2.12432     14.31649        -0.000847     -0.002666     -0.005972
     -2.78436      6.14821      6.41808        -0.000876     -0.000539      0.003051
     -2.66448      6.10129     13.36734        -0.000675     -0.012623     -0.006289
     -2.73427      6.12814     20.27361         0.000764      0.003875      0.009261
      3.94665      5.40953      0.45044         0.011602      0.003942     -0.019683
      3.94291      5.34417      7.36074         0.002896     -0.000589     -0.002145
      3.94116      5.45045     14.29494        -0.002935     -0.002794      0.004164
      0.83638      2.82197      6.43960         0.006425      0.002522     -0.007163
      0.83464      2.92817     13.37386         0.001642      0.000834     -0.003360
      0.83070      2.86280     20.28415        -0.007209     -0.003454      0.014635
      1.87232      7.55180      3.91295        -0.014748      0.005984      0.009953
      1.98862      7.62564     10.88671        -0.011081      0.000741     -0.004398
      1.85018      7.53714     17.72865        -0.011480      0.018637      0.035641
      2.92714      0.73514      3.00579         0.009512     -0.015021     -0.031304
      2.78901      0.64680      9.84778         0.010260      0.001514      0.005663
      2.90524      0.72061     16.82166         0.014358     -0.002934     -0.007629
     -2.68119      6.11127      3.92053        -0.004667      0.006834      0.002443
     -2.77940      6.16449     10.86798        -0.004663      0.012852     -0.001158
     -2.77281      6.17384     17.76883        -0.004795      0.011415      0.004693
      7.55018      2.09874      2.96575         0.002933     -0.014500     -0.001767
      7.55718      2.10792      9.86653         0.002704     -0.015245      0.003743
      7.45870      2.16117     16.81402         0.002424     -0.009326     -0.000085
      0.82456      2.88861      3.93971         0.006752     -0.004941     -0.002547
      0.82167      2.75098     10.87848         0.006909     -0.001411     -0.003308
      0.83529      2.77543     17.78230         0.002618     -0.000042      0.002637
      3.94215      5.49686      2.95223         0.000596     -0.000113      0.000049
      3.95592      5.52149      9.85605        -0.004757      0.000490      0.004105
      3.95291      5.38377     16.79475        -0.002390      0.004929      0.006834
     -0.85608      4.03352      1.73665         0.000017     -0.004555     -0.005190
     -0.83995      4.02087      8.62691        -0.006214     -0.001119      0.003745
     -0.84722      4.04081     15.57731        -0.006993     -0.002704     -0.000623
      5.62493      4.23170      5.15729        -0.006023     -0.008414      0.000478
      5.61771      4.25168     12.10762        -0.005175     -0.008249     -0.003398
      5.63352      4.23912     18.99793        -0.012621     -0.006807      0.004808
      1.70281      5.51016      1.70919         0.027415     -0.003376     -0.003257
      1.71268      5.53741      8.63272         0.005623     -0.001449     -0.007664
      1.70673      5.50401     15.55043         0.007739      0.001636     -0.000836
      3.07066      2.76850      5.18407         0.009202     -0.007653      0.000705
      3.06477      2.73496     12.10185         0.008644     -0.003623      0.007501
      3.07445      2.76240     19.02538        -0.011141     -0.001895      0.003091
     -0.88426      6.98841      1.73435        -0.002227      0.043601      0.004621
     -0.87075      6.98335      8.61147        -0.001677     -0.006659      0.005998
     -0.85656      6.99763     15.55745         0.001431     -0.002352      0.000606
      5.63424      1.27470      5.17720        -0.004172      0.016816     -0.000771
      5.64845      1.28894     12.12306        -0.001232      0.022794     -0.005836
      5.66176      1.28389     19.00012        -0.000408     -0.027836     -0.004535
      5.03316      1.01166      1.67228        -0.001072     -0.001070     -0.000105
      5.02854      1.01628      8.72751        -0.001389     -0.002845     -0.002291
      5.01478      1.04281     15.50940         0.003485      0.001528     -0.014565
     -0.23736      7.22962      5.22510         0.002984      0.005056      0.014603
     -0.25094      7.25612     12.00707         0.006142      0.008023      0.002381
     -0.25573      7.26075     19.06251         0.006209      0.006619     -0.000341
      6.14451      3.80245      1.75639        -0.013100      0.008469      0.005498
      6.15133      3.85114      8.70141        -0.004024      0.001903      0.006388
      6.14704      3.84209     15.50695        -0.003830      0.003306      0.010251
     -1.36943      4.43042      5.22766        -0.002267     -0.002801     -0.010292
     -1.37359      4.42129     12.03327        -0.002213     -0.000966     -0.006442
     -1.36712      4.47002     18.97805         0.008149     -0.008748     -0.005427
      3.17639      3.41373      1.75563         0.000597     -0.002722      0.004582
      3.14480      3.40733      8.73097         0.000958     -0.000035     -0.002347
      3.15402      3.38937     15.51632         0.000221     -0.006317      0.003883
      1.62345      4.88311      5.21817         0.002706     -0.000481     -0.004057
      1.63282      4.86509     12.00365         0.001464     -0.004722      0.002425
      1.60087      4.85870     18.97891         0.002217     -0.002918     -0.004356
      0.05775      0.00449      1.61593         0.000187     -0.003359     -0.001467
     -0.00063      0.00248      8.26627         0.001548      0.000282     -0.018509
     -4.79078      8.26711     15.79378         0.004056      0.003297      0.029430
      0.01611      0.00530      4.94088        -0.004277     -0.003236     -0.031743
     -4.77387      8.26992     12.46817        -0.001812     -0.000232      0.020504
     -0.05666     -0.00450     19.11866        -0.000636      0.003037      0.002770
      1.20768      2.13885      1.77802         0.000679      0.001292      0.007465
      1.18622      2.04306      8.64994         0.001892     -0.002700     -0.001834
      1.18360      2.07410     15.54540         0.005550     -0.008504      0.001999
      3.59393      6.19827      5.18917        -0.007279      0.009802     -0.002329
      3.59144      6.22938     12.08458        -0.003835      0.003766      0.001820
      3.56978      6.13327     18.95647        -0.002563      0.000282     -0.007555
      7.19125     -0.01024      1.72818        -0.002975     -0.001593     -0.010026
      7.19155      0.00452      8.65001        -0.002338     -0.002107     -0.005406
      7.14490      0.00616     15.53923        -0.004395     -0.007712      0.005256
      2.40867     -0.00610      5.19535         0.004296      0.005121     -0.005306
     -2.41390      8.26793     12.08454         0.002025      0.000061      0.005335
      2.36212      0.01031     19.00651         0.002765     -0.000996      0.010274
     -3.56063      6.14810      1.76035         0.000349      0.007603      0.004088
      5.95442      6.22912      8.64273         0.001458      0.002411      0.004079
     -3.58092      6.20238     15.53700         0.001681      0.003862     -0.005874
     -1.19376      2.07013      5.19756         0.000672     -0.002842      0.005772
     -1.17683      2.04326     12.09183         0.000646     -0.001114     -0.004011
     -1.21420      2.12446     18.97418         0.002323     -0.006788     -0.003943
      0.00816      5.50334      6.92832         0.000615      0.001297     -0.002074
      0.00624      5.51297     13.81210        -0.001711      0.000534     -0.001931
     -0.01311      5.50841      0.01216        -0.004544     -0.006753      0.004260
      4.77136      2.75944      6.92248         0.001800     -0.000534      0.002449
      4.76952      2.76913     13.80620        -0.000930     -0.001252      0.002257
      4.79042      2.76394     20.72242         0.004491      0.006741     -0.003447
      4.76448      2.70953      3.47098        -0.005232     -0.004807     -0.000291
      4.79141      2.76162     10.40377        -0.005981     -0.012492     -0.001125
      4.78012      2.74644     17.27302        -0.005121      0.001306     -0.000877
     -0.00269      5.52602      3.46150         0.004955     -0.001436      0.000448
     -0.01379      5.51077     10.33079         0.005800      0.012681      0.000872
      0.01305      5.56300     17.26361         0.005370      0.004902     -0.000626
      3.66865      0.25069      1.72587        -0.005063     -0.051834      0.031735
      3.67348      0.24405      8.63639         0.000170      0.017284     -0.010885
      3.66573      0.25406     15.54986        -0.015068     -0.003310      0.018455
      1.11183      8.01864      5.18477         0.012320     -0.021297     -0.020106
      1.10417      8.02866     12.09810        -0.000376     -0.042705      0.013085
      1.10881      8.02203     19.00870         0.006215      0.025749     -0.032675
      7.50774      3.03809      1.72943         0.013664      0.029348      0.011927
      7.49600      3.05880      8.63980         0.013779     -0.002652     -0.009532
      7.50177      3.06523     15.55102         0.002326      0.000407     -0.006810
     -2.72446      5.20707      5.18356         0.019413      0.015091      0.007545
     -2.71853      5.21351     12.09479         0.005946      0.014644      0.008446
     -2.73058      5.23420     19.00508         0.006116     -0.010850     -0.008753
      3.15929      4.97667      1.71586        -0.021335     -0.013016      0.019135
      3.15579      4.96740      8.64490        -0.010417      0.002715     -0.006112
      3.15221      4.95087     15.53639         0.001602      0.011910     -0.002653
      1.62559      3.32142      5.19809        -0.027411     -0.000069      0.001958
      1.62204      3.30488     12.08962        -0.011217      0.007108      0.010890
      1.61837      3.29560     19.01868        -0.003943      0.022605     -0.016915
      0.03692      0.01217      3.96040         0.005816     -0.004414      0.030061
     -4.76994      8.26904     13.44673        -0.000850     -0.001749     -0.020331
      9.10760     -0.03661     20.01585         0.004676     -0.001202      0.006726
      0.44417      0.03653      0.71813        -0.004124      0.001179     -0.008140
      9.54750      0.00340      7.28776         0.001046      0.001705      0.018344
     -4.81173      8.26028     16.77422        -0.005816      0.004375     -0.027798
 -----------------------------------------------------------------------------------
    total drift:                               -0.000538     -0.000365     -0.001045


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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -934.62606321 eV

  energy  without entropy=     -934.62606321  energy(sigma->0) =     -934.62606321
 
 d Force = 0.1946384E-03[ 0.185E-03, 0.204E-03]  d Energy = 0.1982883E-03-0.365E-05
 d Force = 0.6034794E-01[ 0.604E-01, 0.603E-01]  d Ewald  = 0.6034751E-01 0.430E-06


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


    POTLOK:  cpu time    0.04: real time    0.05


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


 stress matrix after NEB project (eV)
    -46.92091      0.53770      0.62374
      0.53770    -43.72238     -0.31930
      0.62374     -0.31930    -46.01018
  FORCES: max atom, RMS     0.060988    0.016897
  FORCE total and by dimension    0.194136    0.051834
  Stress total and by dimension   78.941216   46.920913
 Conjugate gradient step on ions:
 trial-energy change:   -0.000198  1 .order   -0.000195   -0.000204   -0.000185
  (g-gl).g = 0.894E-03      g.g   = 0.882E-03  gl.gl    = 0.376E-03
 g(Force)  = 0.882E-03   g(Stress)= 0.000E+00 ortho     =-0.233E-06
 gamma     =   2.37583
 trial     =   0.23152
 opt step  =   0.92607  (harmonic =   2.50080) maximal distance =0.00195841
 next E    =  -934.626967   (d E  =  -0.00110)


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


    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   :      61323.82 KBytes
  max/ min on nodes  :       5747.16       4784.55

    ORTHCH:  cpu time    0.24: real time    0.25
     LOOP+:  cpu time    9.19: real time    9.24


----------------------------------------- Iteration   55(   1)  ---------------------------------------


    POTLOK:  cpu time    0.03: real time    0.03
    SETDIJ:  cpu time    0.01: real time    0.01
     EDDAV:  cpu time    1.74: real time    1.75
       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    1.83: real time    1.83

 eigenvalue-minimisations  :  4176
 total energy-change (2. order) : 0.2649016E-03  (-0.3356044E-01)
 number of electron     864.0000027 magnetization 
 augmentation part      122.8595885 magnetization 

 Broyden mixing:
  rms(total) = 0.12405E-01    rms(broyden)= 0.12344E-01
  rms(prec ) = 0.12639E-01
  weight for this iteration     100.00

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      3158.96111844
  Ewald energy   TEWEN  =    -49542.20101599
  -Hartree energ DENC   =    -17289.61291465
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      3631.57670045
  PAW double counting   =    101744.79528844  -101741.03988181
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -8039.79137754
  atomic energy  EATOM  =     67142.68628395
  ---------------------------------------------------
  free energy    TOTEN  =      -934.62579872 eV

  energy without entropy =     -934.62579872  energy(sigma->0) =     -934.62579872


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




----------------------------------------- Iteration   55(   2)  ---------------------------------------


    POTLOK:  cpu time    0.03: real time    0.03
    SETDIJ:  cpu time    0.01: real time    0.01
    EDDIAG:  cpu time    0.34: real time    0.34
  RMM-DIIS:  cpu time    0.72: real time    0.73
    ORTHCH:  cpu time    0.12: real time    0.12
       DOS:  cpu time    0.00: real time    0.00
    CHARGE:  cpu time    0.05: real time    0.05
    MIXING:  cpu time    0.00: real time    0.00
    --------------------------------------------
      LOOP:  cpu time    1.27: real time    1.28

 eigenvalue-minimisations  :  4176
 total energy-change (2. order) :-0.8159692E-03  (-0.9289389E-03)
 number of electron     864.0000027 magnetization 
 augmentation part      122.8595595 magnetization 

 Broyden mixing:
  rms(total) = 0.50588E-02    rms(broyden)= 0.50396E-02
  rms(prec ) = 0.52903E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.9772
  0.9772

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      3158.96111844
  Ewald energy   TEWEN  =    -49542.20101599
  -Hartree energ DENC   =    -17289.64291623
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      3631.57955537
  PAW double counting   =    101746.92661842  -101743.17188269
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -8039.76437595
  atomic energy  EATOM  =     67142.68628395
  ---------------------------------------------------
  free energy    TOTEN  =      -934.62661469 eV

  energy without entropy =     -934.62661469  energy(sigma->0) =     -934.62661469


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




----------------------------------------- Iteration   55(   3)  ---------------------------------------


    POTLOK:  cpu time    0.03: real time    0.03
    SETDIJ:  cpu time    0.01: real time    0.01
    EDDIAG:  cpu time    0.34: real time    0.34
  RMM-DIIS:  cpu time    0.90: real time    0.91
    ORTHCH:  cpu time    0.12: real time    0.12
       DOS:  cpu time    0.00: real time    0.00
    CHARGE:  cpu time    0.05: real time    0.05
    MIXING:  cpu time    0.00: real time    0.00
    --------------------------------------------
      LOOP:  cpu time    1.45: real time    1.46

 eigenvalue-minimisations  :  5123
 total energy-change (2. order) : 0.6251325E-04  (-0.2996173E-04)
 number of electron     864.0000027 magnetization 
 augmentation part      122.8596231 magnetization 

 Broyden mixing:
  rms(total) = 0.31562E-02    rms(broyden)= 0.31536E-02
  rms(prec ) = 0.33188E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.6509
  1.0510  2.2507

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      3158.96111844
  Ewald energy   TEWEN  =    -49542.20101599
  -Hartree energ DENC   =    -17289.63546187
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      3631.57954565
  PAW double counting   =    101747.36027663  -101743.60629210
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -8039.77100688
  atomic energy  EATOM  =     67142.68628395
  ---------------------------------------------------
  free energy    TOTEN  =      -934.62655218 eV

  energy without entropy =     -934.62655218  energy(sigma->0) =     -934.62655218


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




----------------------------------------- Iteration   55(   4)  ---------------------------------------


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

 eigenvalue-minimisations  :  4525
 total energy-change (2. order) : 0.1378337E-04  (-0.1508471E-04)
 number of electron     864.0000027 magnetization 
 augmentation part      122.8597283 magnetization 

 Broyden mixing:
  rms(total) = 0.10130E-02    rms(broyden)= 0.10118E-02
  rms(prec ) = 0.10713E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.3414
  2.2414  0.8913  0.8913

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      3158.96111844
  Ewald energy   TEWEN  =    -49542.20101599
  -Hartree energ DENC   =    -17289.62696256
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      3631.57964879
  PAW double counting   =    101748.02532631  -101744.27253956
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -8039.77839778
  atomic energy  EATOM  =     67142.68628395
  ---------------------------------------------------
  free energy    TOTEN  =      -934.62653839 eV

  energy without entropy =     -934.62653839  energy(sigma->0) =     -934.62653839


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




----------------------------------------- Iteration   55(   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    1.00: real time    1.00
    ORTHCH:  cpu time    0.12: real time    0.12
       DOS:  cpu time    0.00: real time    0.00
    CHARGE:  cpu time    0.04: real time    0.04
    MIXING:  cpu time    0.00: real time    0.00
    --------------------------------------------
      LOOP:  cpu time    1.54: real time    1.55

 eigenvalue-minimisations  :  5446
 total energy-change (2. order) : 0.2685018E-05  (-0.1277795E-05)
 number of electron     864.0000027 magnetization 
 augmentation part      122.8597123 magnetization 

 Broyden mixing:
  rms(total) = 0.57298E-03    rms(broyden)= 0.57289E-03
  rms(prec ) = 0.60334E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.4318
  2.2944  0.8824  1.2753  1.2753

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      3158.96111844
  Ewald energy   TEWEN  =    -49542.20101599
  -Hartree energ DENC   =    -17289.62979523
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      3631.57983433
  PAW double counting   =    101748.07723551  -101744.32454142
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -8039.77565529
  atomic energy  EATOM  =     67142.68628395
  ---------------------------------------------------
  free energy    TOTEN  =      -934.62653571 eV

  energy without entropy =     -934.62653571  energy(sigma->0) =     -934.62653571


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




----------------------------------------- Iteration   55(   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    0.90: 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    0.05: real time    0.04
    MIXING:  cpu time    0.00: real time    0.00
    --------------------------------------------
      LOOP:  cpu time    1.45: real time    1.45

 eigenvalue-minimisations  :  5021
 total energy-change (2. order) :-0.2438610E-06  (-0.1143129E-05)
 number of electron     864.0000027 magnetization 
 augmentation part      122.8596584 magnetization 

 Broyden mixing:
  rms(total) = 0.27535E-03    rms(broyden)= 0.27496E-03
  rms(prec ) = 0.29451E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.4119
  2.4633  1.0377  1.0377  1.2604  1.2604

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      3158.96111844
  Ewald energy   TEWEN  =    -49542.20101599
  -Hartree energ DENC   =    -17289.63236352
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      3631.57998132
  PAW double counting   =    101748.16632645  -101744.41365955
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -8039.77320705
  atomic energy  EATOM  =     67142.68628395
  ---------------------------------------------------
  free energy    TOTEN  =      -934.62653595 eV

  energy without entropy =     -934.62653595  energy(sigma->0) =     -934.62653595


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




----------------------------------------- Iteration   55(   7)  ---------------------------------------


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

 eigenvalue-minimisations  :  2854
 total energy-change (2. order) : 0.7542258E-07  (-0.2428271E-06)
 number of electron     864.0000027 magnetization 
 augmentation part      122.8596584 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      3158.96111844
  Ewald energy   TEWEN  =    -49542.20101599
  -Hartree energ DENC   =    -17289.63047049
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      3631.57986670
  PAW double counting   =    101748.16470204  -101744.41196195
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -8039.77505858
  atomic energy  EATOM  =     67142.68628395
  ---------------------------------------------------
  free energy    TOTEN  =      -934.62653588 eV

  energy without entropy =     -934.62653588  energy(sigma->0) =     -934.62653588


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




 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 -71.5150       2 -71.4691       3 -71.4830       4 -71.4828       5 -71.4681
       6 -71.5145       7 -71.5074       8 -71.4693       9 -71.4879      10 -71.4870
      11 -71.4686      12 -71.5063      13 -71.4943      14 -71.4536      15 -71.5055
      16 -71.5047      17 -71.4523      18 -71.4935      19 -71.4629      20 -71.4854
      21 -71.5026      22 -71.5035      23 -71.4858      24 -71.4634      25 -71.4910
      26 -71.4930      27 -71.5343      28 -71.5350      29 -71.4938      30 -71.4919
      31 -71.5101      32 -71.4886      33 -71.5097      34 -71.5103      35 -71.4893
      36 -71.5111      37 -71.7485      38 -71.7392      39 -71.6914      40 -71.6937
      41 -71.7412      42 -71.7510      43 -71.7369      44 -71.7262      45 -71.7061
      46 -71.7086      47 -71.7282      48 -71.7394      49 -71.7100      50 -71.7302
      51 -71.7025      52 -71.7048      53 -71.7324      54 -71.7124      55 -71.7015
      56 -71.6941      57 -71.6955      58 -71.6940      59 -71.6927      60 -71.7002
      61 -71.7515      62 -71.7012      63 -71.6929      64 -71.6918      65 -71.6999
      66 -71.7507      67 -71.7345      68 -71.6890      69 -71.6972      70 -71.6959
      71 -71.6877      72 -71.7337      73 -71.3145      74 -71.0891      75 -71.1485
      76 -71.1486      77 -71.0892      78 -71.3148      79 -44.6548      80 -44.5860
      81 -44.6209      82 -44.6213      83 -44.5861      84 -44.6553      85 -44.7100
      86 -44.6014      87 -44.6082      88 -44.6082      89 -44.6012      90 -44.7105
      91 -44.6138      92 -44.5888      93 -44.6305      94 -44.6305      95 -44.5889
      96 -44.6140      97 -44.7903      98 -44.9480      99 -44.8802     100 -44.9501
     101 -44.7922     102 -44.8822     103 -44.8413     104 -44.8651     105 -44.9015
     106 -44.8995     107 -44.8633     108 -44.8393     109 -86.5598     110 -86.5419
     111 -86.5333     112 -86.5333     113 -86.5417     114 -86.5598     115 -86.5801
     116 -86.5457     117 -86.5359     118 -86.5357     119 -86.5455     120 -86.5802
     121 -86.5648     122 -86.5382     123 -86.5471     124 -86.5470     125 -86.5379
     126 -86.5649     127 -35.7895     128 -35.7625     129 -36.2092     130 -36.2085
     131 -35.7627     132 -35.7896
 
 
 
 E-fermi :   2.0560     XC(G=0): -10.0062     alpha+bet :-11.5698


 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -36.0569      2.00000
      2     -36.0549      2.00000
      3     -36.0170      2.00000
      4     -36.0150      2.00000
      5     -35.9968      2.00000
      6     -35.9947      2.00000
      7     -35.9866      2.00000
      8     -35.9847      2.00000
      9     -35.9585      2.00000
     10     -35.9565      2.00000
     11     -35.9147      2.00000
     12     -35.9127      2.00000
     13     -35.8292      2.00000
     14     -35.8287      2.00000
     15     -35.7835      2.00000
     16     -35.7830      2.00000
     17     -35.7537      2.00000
     18     -35.7536      2.00000
     19     -35.7445      2.00000
     20     -35.7445      2.00000
     21     -35.7429      2.00000
     22     -35.7428      2.00000
     23     -35.7330      2.00000
     24     -35.7329      2.00000
     25     -35.7244      2.00000
     26     -35.7238      2.00000
     27     -35.7128      2.00000
     28     -35.7123      2.00000
     29     -35.7100      2.00000
     30     -35.7090      2.00000
     31     -18.3202      2.00000
     32     -18.3006      2.00000
     33     -18.2956      2.00000
     34     -18.2828      2.00000
     35     -18.2694      2.00000
     36     -18.2587      2.00000
     37     -18.2583      2.00000
     38     -18.2474      2.00000
     39     -18.2450      2.00000
     40     -18.2221      2.00000
     41     -18.2207      2.00000
     42     -18.1727      2.00000
     43     -18.1685      2.00000
     44     -18.1565      2.00000
     45     -18.1501      2.00000
     46     -18.1488      2.00000
     47     -18.0739      2.00000
     48     -18.0622      2.00000
     49     -17.5644      2.00000
     50     -17.4516      2.00000
     51     -17.4438      2.00000
     52     -17.3004      2.00000
     53     -17.2939      2.00000
     54     -17.2734      2.00000
     55     -17.2451      2.00000
     56     -17.2419      2.00000
     57     -17.2349      2.00000
     58     -17.2347      2.00000
     59     -17.2281      2.00000
     60     -17.2276      2.00000
     61     -17.2106      2.00000
     62     -17.1844      2.00000
     63     -17.1840      2.00000
     64     -17.1800      2.00000
     65     -17.1793      2.00000
     66     -17.1731      2.00000
     67     -17.1605      2.00000
     68     -17.1473      2.00000
     69     -17.1299      2.00000
     70     -17.1124      2.00000
     71     -17.1077      2.00000
     72     -17.1057      2.00000
     73     -17.0864      2.00000
     74     -17.0859      2.00000
     75     -17.0808      2.00000
     76     -17.0779      2.00000
     77     -17.0758      2.00000
     78     -17.0723      2.00000
     79     -17.0713      2.00000
     80     -17.0544      2.00000
     81     -17.0523      2.00000
     82     -17.0450      2.00000
     83     -17.0440      2.00000
     84     -17.0391      2.00000
     85     -17.0385      2.00000
     86     -17.0287      2.00000
     87     -17.0272      2.00000
     88     -17.0044      2.00000
     89     -16.9924      2.00000
     90     -16.9623      2.00000
     91     -16.9614      2.00000
     92     -16.9519      2.00000
     93     -16.9345      2.00000
     94     -16.9316      2.00000
     95     -16.9230      2.00000
     96     -16.9226      2.00000
     97     -16.9114      2.00000
     98     -16.8966      2.00000
     99     -16.8921      2.00000
    100     -16.8899      2.00000
    101     -16.8878      2.00000
    102     -16.8815      2.00000
    103     -16.8809      2.00000
    104     -16.8770      2.00000
    105     -16.8735      2.00000
    106     -16.8673      2.00000
    107     -16.8629      2.00000
    108     -16.8618      2.00000
    109     -16.8565      2.00000
    110     -16.8503      2.00000
    111     -16.8499      2.00000
    112     -16.8457      2.00000
    113     -16.8436      2.00000
    114     -16.8393      2.00000
    115     -16.8359      2.00000
    116     -16.8043      2.00000
    117     -16.8026      2.00000
    118     -16.7912      2.00000
    119     -16.7817      2.00000
    120     -16.7759      2.00000
    121     -16.7708      2.00000
    122     -16.7365      2.00000
    123     -16.7300      2.00000
    124     -16.6998      2.00000
    125     -16.6961      2.00000
    126     -16.6940      2.00000
    127     -16.6874      2.00000
    128     -16.6840      2.00000
    129     -16.6819      2.00000
    130     -16.6750      2.00000
    131     -16.6440      2.00000
    132     -16.6433      2.00000
    133     -16.6399      2.00000
    134     -16.6297      2.00000
    135     -16.6144      2.00000
    136     -16.6115      2.00000
    137     -16.5963      2.00000
    138     -16.5919      2.00000
    139     -15.5861      2.00000
    140     -15.4442      2.00000
    141     -15.4422      2.00000
    142     -15.4330      2.00000
    143     -15.4221      2.00000
    144     -15.3916      2.00000
    145     -15.3810      2.00000
    146     -15.3795      2.00000
    147     -15.3720      2.00000
    148     -15.3581      2.00000
    149     -15.3514      2.00000
    150     -15.3476      2.00000
    151     -15.3250      2.00000
    152     -15.3184      2.00000
    153     -15.3148      2.00000
    154     -15.3039      2.00000
    155     -15.2495      2.00000
    156     -15.2446      2.00000
    157     -15.2381      2.00000
    158     -15.2323      2.00000
    159     -15.2308      2.00000
    160     -15.2235      2.00000
    161     -15.2212      2.00000
    162     -15.2050      2.00000
    163     -15.2038      2.00000
    164     -15.1925      2.00000
    165     -15.1890      2.00000
    166     -15.1874      2.00000
    167     -15.1823      2.00000
    168     -15.1775      2.00000
    169     -15.1706      2.00000
    170     -15.1696      2.00000
    171     -15.1683      2.00000
    172     -15.1614      2.00000
    173     -15.1456      2.00000
    174     -15.1398      2.00000
    175     -15.1103      2.00000
    176     -15.1001      2.00000
    177     -15.0935      2.00000
    178     -15.0867      2.00000
    179     -15.0838      2.00000
    180     -15.0829      2.00000
    181     -15.0797      2.00000
    182     -15.0596      2.00000
    183     -15.0532      2.00000
    184     -15.0428      2.00000
    185     -15.0394      2.00000
    186     -15.0355      2.00000
    187     -15.0313      2.00000
    188     -15.0168      2.00000
    189     -15.0114      2.00000
    190     -14.9626      2.00000
    191     -14.9505      2.00000
    192     -14.9487      2.00000
    193     -14.9315      2.00000
    194     -14.8054      2.00000
    195     -14.7406      2.00000
    196     -14.7184      2.00000
    197     -14.6518      2.00000
    198     -14.6389      2.00000
    199      -5.3278      2.00000
    200      -5.1839      2.00000
    201      -5.1757      2.00000
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    425       1.6650      2.00000
    426       1.7397      2.00000
    427       1.7689      2.00000
    428       1.7838      2.00000
    429       1.7987      2.00000
    430       1.7992      2.00000
    431       1.8052      2.00000
    432       1.8180      2.00000
    433       7.6436      0.00000
    434       8.1101      0.00000
    435       8.1481      0.00000
    436       8.1771      0.00000
    437       8.1896      0.00000
    438       8.4182      0.00000
    439       8.4398      0.00000
    440       8.4506      0.00000
    441       8.4677      0.00000
    442       8.4808      0.00000
    443       8.5226      0.00000
    444       8.5506      0.00000
    445       8.5553      0.00000
    446       8.6013      0.00000
    447       8.6325      0.00000
    448       8.6509      0.00000
    449       8.6653      0.00000
    450       8.7604      0.00000
    451       8.7742      0.00000
    452       8.7926      0.00000
    453       8.8265      0.00000
    454       8.8481      0.00000
    455       8.8715      0.00000
    456       8.8756      0.00000
    457       8.8945      0.00000
    458       8.9048      0.00000
    459       8.9237      0.00000
    460       8.9253      0.00000
    461       8.9384      0.00000
    462       8.9737      0.00000
    463       8.9757      0.00000
    464       8.9863      0.00000
    465       9.0242      0.00000
    466       9.0775      0.00000
    467       9.0791      0.00000
    468       9.0929      0.00000
    469       9.1257      0.00000
    470       9.1444      0.00000
    471       9.1459      0.00000
    472       9.1617      0.00000
    473       9.1649      0.00000
    474       9.1777      0.00000
    475       9.2156      0.00000
    476       9.2318      0.00000
    477       9.2320      0.00000
    478       9.2464      0.00000
    479       9.2582      0.00000
    480       9.2753      0.00000
    481       9.3009      0.00000
    482       9.3213      0.00000
    483       9.3246      0.00000
    484       9.3488      0.00000
    485       9.3559      0.00000
    486       9.3587      0.00000
    487       9.3686      0.00000
    488       9.3836      0.00000
    489       9.3916      0.00000
    490       9.4035      0.00000
    491       9.4046      0.00000
    492       9.4107      0.00000
    493       9.4301      0.00000
    494       9.4414      0.00000
    495       9.4418      0.00000
    496       9.4436      0.00000
    497       9.4627      0.00000
    498       9.4706      0.00000
    499       9.4828      0.00000
    500       9.4862      0.00000
    501       9.4902      0.00000
    502       9.5001      0.00000
    503       9.5139      0.00000
    504       9.5484      0.00000
    505       9.5586      0.00000
    506       9.5782      0.00000
    507       9.5841      0.00000
    508       9.6135      0.00000
    509       9.6394      0.00000
    510       9.6523      0.00000
    511       9.6736      0.00000
    512       9.6919      0.00000
    513       9.7065      0.00000
    514       9.7073      0.00000
    515       9.7400      0.00000
    516       9.7502      0.00000
    517       9.7565      0.00000
    518       9.7880      0.00000
    519       9.8129      0.00000
    520       9.8388      0.00000
    521       9.8406      0.00000
    522       9.8707      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
 12.377 -15.076   0.024  -0.065  -0.043  -0.031   0.082   0.054
-15.076  18.383  -0.031   0.083   0.055   0.039  -0.104  -0.070
  0.024  -0.031  -8.569   0.026   0.020  10.312  -0.035  -0.027
 -0.065   0.083   0.026  -8.644  -0.054  -0.035  10.412   0.072
 -0.043   0.055   0.020  -0.054  -8.601  -0.027   0.072  10.354
 -0.031   0.039  10.312  -0.035  -0.027 -12.259   0.048   0.037
  0.082  -0.104  -0.035  10.412   0.072   0.048 -12.394  -0.097
  0.054  -0.070  -0.027   0.072  10.354   0.037  -0.097 -12.316
 total augmentation occupancy for first ion, spin component:           1
  2.916   0.520  -0.090   0.247   0.167  -0.039   0.108   0.073
  0.520   0.137  -0.085   0.231   0.155  -0.021   0.060   0.040
 -0.090  -0.085   2.209  -0.038  -0.044   0.263  -0.037  -0.031
  0.247   0.231  -0.038   2.372   0.111  -0.037   0.375   0.080
  0.167   0.155  -0.044   0.111   2.261  -0.031   0.080   0.307
 -0.039  -0.021   0.263  -0.037  -0.031   0.036  -0.011  -0.009
  0.108   0.060  -0.037   0.375   0.080  -0.011   0.069   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    0.44: real time    0.44
    STRESS:  cpu time    1.33: real time    1.34
    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  3158.96112  3158.96112  3158.96112
  Ewald  -16828.43611-16860.92794-15853.30588    18.48552    21.04320   -57.46026
  Hartree  5624.15869  5605.75467  6059.71790     8.45258    10.67291   -11.98632
  E(xc)   -4053.12922 -4053.26819 -4048.52935     0.05959     0.00724    -0.26758
  Local   -2057.17200 -2012.01099 -3388.63169   -25.85529   -32.12982    52.40184
  n-local -2180.14517 -2181.06593 -2195.63157    -0.03108     0.44533     0.29827
  augment  1163.92066  1164.38977  1164.12311    -0.02411    -0.01121     1.05238
  Kinetic 15124.95793 15134.43842 15057.30874    -0.57750    -0.33850    16.58053
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total     -46.88410   -43.72907   -45.98761     0.50971    -0.31085     0.61887
  in kB     -45.84669   -42.76148   -44.97005     0.49843    -0.30397     0.60518
  external pressure =      -44.53 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
 -----------------------------------------------------------------------------------------------
   0.865E+02 -.161E+00 0.101E+03   -.104E+03 0.101E+02 -.127E+03   0.177E+02 -.990E+01 0.265E+02   -.230E-03 -.807E-03 0.770E-03
   0.839E+02 -.268E+01 0.917E+02   -.992E+02 0.140E+02 -.119E+03   0.153E+02 -.113E+02 0.276E+02   -.159E-03 -.275E-03 0.581E-04
   0.933E+02 0.596E+01 0.112E+03   -.111E+03 0.317E+01 -.139E+03   0.178E+02 -.913E+01 0.269E+02   -.906E-03 -.704E-03 0.616E-03
   -.933E+02 -.595E+01 -.112E+03   0.111E+03 -.318E+01 0.139E+03   -.178E+02 0.914E+01 -.269E+02   0.892E-03 0.716E-03 -.643E-03
   -.839E+02 0.269E+01 -.917E+02   0.992E+02 -.140E+02 0.119E+03   -.153E+02 0.113E+02 -.276E+02   0.126E-03 0.254E-03 -.102E-03
   -.865E+02 0.188E+00 -.101E+03   0.104E+03 -.101E+02 0.127E+03   -.177E+02 0.991E+01 -.265E+02   0.208E-03 0.806E-03 -.746E-03
   -.445E+02 0.741E+02 0.998E+02   0.442E+02 -.934E+02 -.127E+03   0.239E+00 0.193E+02 0.276E+02   -.472E-03 0.401E-03 -.763E-03
   -.403E+02 0.746E+02 0.930E+02   0.387E+02 -.938E+02 -.121E+03   0.164E+01 0.192E+02 0.276E+02   0.637E-04 0.285E-03 -.553E-04
   -.511E+02 0.779E+02 0.111E+03   0.521E+02 -.978E+02 -.138E+03   -.105E+01 0.199E+02 0.269E+02   -.555E-03 0.492E-03 -.523E-03
   0.511E+02 -.779E+02 -.111E+03   -.521E+02 0.978E+02 0.138E+03   0.104E+01 -.199E+02 -.269E+02   0.567E-03 -.501E-03 0.487E-03
   0.403E+02 -.746E+02 -.930E+02   -.387E+02 0.938E+02 0.121E+03   -.164E+01 -.192E+02 -.276E+02   -.432E-04 -.269E-03 0.198E-04
   0.445E+02 -.741E+02 -.998E+02   -.442E+02 0.934E+02 0.127E+03   -.250E+00 -.193E+02 -.276E+02   0.490E-03 -.426E-03 0.759E-03
   -.430E+02 -.768E+02 0.992E+02   0.603E+02 0.862E+02 -.127E+03   -.173E+02 -.932E+01 0.275E+02   0.493E-03 0.977E-04 -.229E-03
   -.429E+02 -.720E+02 0.929E+02   0.601E+02 0.798E+02 -.121E+03   -.172E+02 -.778E+01 0.278E+02   0.242E-03 0.108E-03 -.107E-03
   -.417E+02 -.847E+02 0.111E+03   0.586E+02 0.951E+02 -.138E+03   -.169E+02 -.104E+02 0.270E+02   -.396E-04 -.103E-03 -.292E-03
   0.417E+02 0.847E+02 -.111E+03   -.586E+02 -.951E+02 0.138E+03   0.169E+02 0.104E+02 -.270E+02   0.443E-04 0.116E-03 0.239E-03
   0.429E+02 0.720E+02 -.929E+02   -.601E+02 -.798E+02 0.121E+03   0.172E+02 0.778E+01 -.278E+02   -.222E-03 -.912E-04 0.511E-04
   0.430E+02 0.768E+02 -.992E+02   -.603E+02 -.861E+02 0.127E+03   0.173E+02 0.931E+01 -.275E+02   -.505E-03 -.838E-04 0.237E-03
   -.863E+02 -.181E+01 0.972E+02   0.102E+03 -.859E+01 -.125E+03   -.162E+02 0.104E+02 0.274E+02   -.107E-02 0.342E-03 0.659E-04
   -.104E+03 -.751E+01 0.106E+03   0.123E+03 -.113E+01 -.132E+03   -.185E+02 0.863E+01 0.265E+02   -.781E-03 -.676E-03 -.196E-03
   -.886E+02 -.468E+01 0.106E+03   0.104E+03 -.577E+01 -.134E+03   -.158E+02 0.105E+02 0.274E+02   -.591E-03 0.122E-03 -.414E-03
   0.887E+02 0.469E+01 -.106E+03   -.104E+03 0.575E+01 0.134E+03   0.158E+02 -.105E+02 -.274E+02   0.581E-03 -.113E-03 0.463E-03
   0.104E+03 0.753E+01 -.106E+03   -.123E+03 0.109E+01 0.132E+03   0.185E+02 -.862E+01 -.265E+02   0.764E-03 0.640E-03 0.202E-03
   0.863E+02 0.182E+01 -.973E+02   -.102E+03 0.856E+01 0.125E+03   0.162E+02 -.104E+02 -.274E+02   0.108E-02 -.342E-03 -.575E-04
   0.442E+02 -.765E+02 0.918E+02   -.428E+02 0.960E+02 -.119E+03   -.141E+01 -.195E+02 0.270E+02   -.118E-03 0.121E-02 0.787E-03
   0.590E+02 -.863E+02 0.105E+03   -.600E+02 0.106E+03 -.132E+03   0.107E+01 -.201E+02 0.268E+02   -.519E-03 0.479E-03 0.132E-03
   0.468E+02 -.785E+02 0.108E+03   -.474E+02 0.985E+02 -.135E+03   0.634E+00 -.199E+02 0.270E+02   -.707E-04 0.795E-03 -.481E-03
   -.468E+02 0.785E+02 -.108E+03   0.475E+02 -.985E+02 0.135E+03   -.642E+00 0.199E+02 -.270E+02   0.965E-04 -.812E-03 0.518E-03
   -.590E+02 0.863E+02 -.105E+03   0.601E+02 -.106E+03 0.132E+03   -.108E+01 0.201E+02 -.268E+02   0.525E-03 -.475E-03 -.124E-03
   -.442E+02 0.765E+02 -.918E+02   0.428E+02 -.960E+02 0.119E+03   0.140E+01 0.195E+02 -.270E+02   0.128E-03 -.121E-02 -.798E-03
   0.439E+02 0.765E+02 0.901E+02   -.615E+02 -.854E+02 -.117E+03   0.176E+02 0.893E+01 0.268E+02   0.460E-03 -.213E-03 0.502E-03
   0.454E+02 0.953E+02 0.105E+03   -.624E+02 -.107E+03 -.132E+03   0.169E+02 0.115E+02 0.264E+02   0.337E-03 -.346E-03 0.113E-03
   0.414E+02 0.808E+02 0.108E+03   -.579E+02 -.916E+02 -.135E+03   0.165E+02 0.108E+02 0.270E+02   0.435E-03 -.355E-03 -.603E-03
   -.414E+02 -.808E+02 -.108E+03   0.579E+02 0.917E+02 0.135E+03   -.165E+02 -.108E+02 -.270E+02   -.414E-03 0.374E-03 0.629E-03
   -.454E+02 -.953E+02 -.105E+03   0.623E+02 0.107E+03 0.132E+03   -.169E+02 -.115E+02 -.264E+02   -.358E-03 0.360E-03 -.977E-04
   -.439E+02 -.765E+02 -.901E+02   0.615E+02 0.854E+02 0.117E+03   -.176E+02 -.893E+01 -.268E+02   -.452E-03 0.227E-03 -.478E-03
   -.604E+02 -.288E+02 -.411E+01   0.857E+02 0.487E+02 0.439E+01   -.253E+02 -.199E+02 -.279E+00   0.687E-03 -.494E-03 0.315E-03
   -.645E+02 -.210E+02 -.670E+01   0.903E+02 0.398E+02 0.633E+01   -.258E+02 -.188E+02 0.378E+00   -.383E-05 -.278E-04 0.250E-03
   -.641E+02 -.281E+02 0.407E+01   0.900E+02 0.478E+02 -.350E+01   -.259E+02 -.196E+02 -.572E+00   0.118E-03 -.338E-03 -.417E-03
   0.642E+02 0.282E+02 -.408E+01   -.901E+02 -.478E+02 0.350E+01   0.259E+02 0.196E+02 0.571E+00   -.187E-03 0.267E-03 0.402E-03
   0.645E+02 0.210E+02 0.671E+01   -.904E+02 -.398E+02 -.634E+01   0.258E+02 0.188E+02 -.377E+00   -.760E-04 -.280E-04 -.245E-03
   0.604E+02 0.289E+02 0.410E+01   -.857E+02 -.488E+02 -.438E+01   0.253E+02 0.199E+02 0.277E+00   -.771E-03 0.415E-03 -.286E-03
   0.558E+02 -.444E+02 -.284E+01   -.856E+02 0.564E+02 0.281E+01   0.298E+02 -.121E+02 0.265E-01   0.369E-03 -.502E-03 -.140E-03
   0.512E+02 -.467E+02 -.795E+01   -.804E+02 0.596E+02 0.769E+01   0.292E+02 -.129E+02 0.249E+00   0.147E-03 -.116E-03 -.627E-03
   0.543E+02 -.401E+02 0.860E+01   -.841E+02 0.527E+02 -.843E+01   0.298E+02 -.126E+02 -.173E+00   0.944E-04 -.216E-03 -.406E-03
   -.544E+02 0.401E+02 -.860E+01   0.842E+02 -.527E+02 0.843E+01   -.299E+02 0.126E+02 0.171E+00   -.133E-04 0.174E-03 0.390E-03
   -.513E+02 0.468E+02 0.794E+01   0.805E+02 -.597E+02 -.768E+01   -.292E+02 0.129E+02 -.250E+00   -.580E-04 0.917E-04 0.622E-03
   -.558E+02 0.444E+02 0.285E+01   0.857E+02 -.565E+02 -.283E+01   -.299E+02 0.121E+02 -.262E-01   -.250E-03 0.464E-03 0.157E-03
   0.632E+01 0.661E+02 -.199E+01   -.280E+01 -.982E+02 0.216E+01   -.352E+01 0.321E+02 -.169E+00   0.381E-03 0.580E-03 0.114E-02
   0.118E+02 0.658E+02 -.527E+01   -.821E+01 -.975E+02 0.464E+01   -.356E+01 0.318E+02 0.634E+00   -.685E-04 -.129E-03 0.107E-03
   0.114E+02 0.688E+02 0.102E+02   -.734E+01 -.101E+03 -.104E+02   -.409E+01 0.320E+02 0.216E+00   0.252E-03 -.203E-04 -.120E-03
   -.114E+02 -.689E+02 -.102E+02   0.731E+01 0.101E+03 0.104E+02   0.409E+01 -.320E+02 -.216E+00   -.260E-03 0.942E-04 0.100E-03
   -.117E+02 -.658E+02 0.526E+01   0.818E+01 0.976E+02 -.463E+01   0.356E+01 -.318E+02 -.636E+00   0.400E-04 0.227E-03 -.964E-04
   -.629E+01 -.662E+02 0.200E+01   0.277E+01 0.983E+02 -.217E+01   0.352E+01 -.321E+02 0.172E+00   -.410E-03 -.481E-03 -.112E-02
   -.889E+02 0.147E+02 0.450E+01   0.118E+03 -.324E+00 -.579E+01   -.287E+02 -.144E+02 0.129E+01   -.337E-03 -.786E-03 -.373E-03
   -.875E+02 0.125E+02 -.134E+02   0.116E+03 0.217E+01 0.152E+02   -.286E+02 -.147E+02 -.187E+01   0.128E-03 -.166E-03 -.620E-03
   -.843E+02 0.117E+02 0.131E+02   0.112E+03 0.322E+01 -.141E+02   -.282E+02 -.150E+02 0.942E+00   -.368E-03 -.155E-03 -.118E-02
   0.843E+02 -.118E+02 -.131E+02   -.112E+03 -.320E+01 0.141E+02   0.282E+02 0.150E+02 -.939E+00   0.387E-03 0.172E-03 0.117E-02
   0.874E+02 -.125E+02 0.133E+02   -.116E+03 -.217E+01 -.152E+02   0.286E+02 0.147E+02 0.186E+01   -.109E-03 0.184E-03 0.615E-03
   0.889E+02 -.147E+02 -.452E+01   -.118E+03 0.324E+00 0.581E+01   0.287E+02 0.144E+02 -.129E+01   0.378E-03 0.808E-03 0.405E-03
   0.355E+02 -.743E+02 -.869E+01   -.628E+02 0.907E+02 0.944E+01   0.273E+02 -.164E+02 -.752E+00   -.415E-03 0.886E-04 0.128E-02
   0.338E+02 -.826E+02 -.101E+02   -.608E+02 0.100E+03 0.113E+02   0.270E+02 -.176E+02 -.122E+01   -.134E-03 -.217E-03 0.812E-03
   0.309E+02 -.799E+02 0.106E+02   -.581E+02 0.969E+02 -.114E+02   0.272E+02 -.170E+02 0.868E+00   -.365E-03 0.406E-04 0.240E-03
   -.309E+02 0.799E+02 -.106E+02   0.581E+02 -.969E+02 0.115E+02   -.272E+02 0.170E+02 -.870E+00   0.342E-03 -.263E-04 -.254E-03
   -.338E+02 0.826E+02 0.101E+02   0.608E+02 -.100E+03 -.113E+02   -.270E+02 0.176E+02 0.122E+01   0.114E-03 0.234E-03 -.833E-03
   -.355E+02 0.743E+02 0.871E+01   0.628E+02 -.907E+02 -.946E+01   -.273E+02 0.164E+02 0.755E+00   0.385E-03 -.675E-04 -.125E-02
   0.449E+02 0.660E+02 -.459E+01   -.454E+02 -.978E+02 0.526E+01   0.536E+00 0.318E+02 -.674E+00   -.552E-03 0.217E-04 0.451E-03
   0.543E+02 0.712E+02 -.147E+02   -.559E+02 -.103E+03 0.165E+02   0.163E+01 0.322E+02 -.183E+01   -.154E-03 0.298E-04 -.374E-03
   0.544E+02 0.693E+02 0.744E+01   -.557E+02 -.102E+03 -.778E+01   0.129E+01 0.322E+02 0.341E+00   -.353E-03 0.303E-04 -.124E-03
   -.544E+02 -.693E+02 -.742E+01   0.557E+02 0.102E+03 0.776E+01   -.128E+01 -.322E+02 -.339E+00   0.365E-03 -.762E-04 0.968E-04
   -.542E+02 -.712E+02 0.147E+02   0.559E+02 0.103E+03 -.165E+02   -.163E+01 -.321E+02 0.182E+01   0.149E-03 -.585E-04 0.354E-03
   -.449E+02 -.660E+02 0.457E+01   0.454E+02 0.978E+02 -.525E+01   -.523E+00 -.318E+02 0.673E+00   0.553E-03 -.586E-04 -.423E-03
   0.205E+02 0.219E+01 -.458E+02   -.336E+02 -.324E+01 0.766E+02   0.131E+02 0.104E+01 -.309E+02   0.425E-04 0.692E-03 -.667E-03
   -.843E-01 -.243E+00 -.484E+02   0.248E+00 0.196E+00 0.810E+02   -.165E+00 0.482E-01 -.326E+02   0.333E-03 -.283E-04 -.280E-03
   -.133E+01 -.394E+00 0.357E+02   0.206E+01 0.670E+00 -.679E+02   -.731E+00 -.274E+00 0.323E+02   0.230E-03 0.300E-04 -.187E-03
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   -.924E+01 -.111E+03 -.823E+01   0.786E+01 0.109E+03 0.864E+01   0.138E+01 0.152E+01 -.402E+00   0.226E-03 0.269E-03 0.781E-03
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   -.289E+01 0.126E+01 0.314E+02   0.280E+01 -.120E+01 -.319E+02   0.874E-01 -.592E-01 0.485E+00   -.476E-04 0.447E-05 -.123E-05
   -.103E+01 0.359E+01 0.682E+02   0.101E+01 -.356E+01 -.683E+02   0.182E-01 -.272E-01 0.493E-01   -.176E-04 0.182E-03 -.812E-04
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   0.313E+01 0.215E+01 -.494E+02   -.310E+01 -.214E+01 0.494E+02   -.329E-01 -.145E-01 0.422E-01   -.203E-03 -.939E-04 0.156E-04
   0.350E+01 0.105E+01 -.450E+02   -.342E+01 -.117E+01 0.452E+02   -.830E-01 0.125E+00 -.141E+00   -.515E-03 -.208E-03 -.111E-02
   -.351E+01 -.104E+01 0.450E+02   0.343E+01 0.116E+01 -.451E+02   0.833E-01 -.124E+00 0.143E+00   0.504E-03 0.203E-03 0.111E-02
   -.313E+01 -.216E+01 0.494E+02   0.311E+01 0.215E+01 -.493E+02   0.331E-01 0.147E-01 -.401E-01   0.204E-03 0.959E-04 -.320E-04
   0.858E+01 0.587E+01 0.576E+02   -.835E+01 -.574E+01 -.579E+02   -.231E+00 -.129E+00 0.370E+00   0.502E-03 0.332E-03 -.129E-02
   0.858E+01 0.408E+02 -.271E+00   -.943E+01 -.402E+02 0.339E+00   0.845E+00 -.654E+00 -.466E-01   0.516E-04 -.240E-03 0.446E-03
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   0.377E+02 0.109E+02 0.446E+01   -.377E+02 -.961E+01 -.432E+01   0.267E-01 -.132E+01 -.144E+00   -.601E-04 0.833E-04 -.268E-03
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   0.311E+02 -.301E+02 0.868E+01   -.301E+02 0.306E+02 -.861E+01   -.100E+01 -.455E+00 -.782E-01   -.147E-03 0.122E-04 -.270E-03
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   -.295E+02 0.291E+02 0.386E+01   0.283E+02 -.298E+02 -.373E+01   0.121E+01 0.654E+00 -.145E+00   0.147E-03 0.206E-04 -.238E-03
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   -.118E+00 0.116E+00 -.707E+02   0.149E+00 -.124E+00 0.785E+02   -.331E-01 0.658E-02 -.788E+01   0.168E-05 -.937E-05 -.247E-04
   0.214E+02 0.104E+01 -.653E+02   -.245E+02 -.129E+01 0.724E+02   0.313E+01 0.247E+00 -.713E+01   0.174E-05 -.293E-04 -.940E-05
   -.213E+02 -.105E+01 0.653E+02   0.244E+02 0.129E+01 -.725E+02   -.312E+01 -.246E+00 0.714E+01   -.744E-06 0.294E-04 0.121E-04
   0.124E+00 -.117E+00 0.707E+02   -.156E+00 0.125E+00 -.785E+02   0.338E-01 -.680E-02 0.788E+01   -.307E-06 0.974E-05 0.154E-04
   0.114E+01 0.286E+00 -.721E+02   -.132E+01 -.333E+00 0.799E+02   0.174E+00 0.509E-01 -.783E+01   -.503E-05 -.504E-05 -.162E-03
 -----------------------------------------------------------------------------------------------
   0.655E-01 -.658E-04 0.504E-02   0.200E-14 0.549E-12 -.853E-13   -.661E-01 -.357E-03 -.638E-02   -.689E-05 -.239E-04 -.287E-04
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      2.82037      0.69515      0.50174        -0.010702      0.003588     -0.002776
      2.95424      0.74655      7.35460        -0.004115      0.000989      0.007053
      2.81951      0.67384     14.31712        -0.002531     -0.004862      0.006402
      1.95794      7.59842      6.41749         0.002435      0.006446     -0.006609
      1.82344      7.52593     13.37994         0.003230      0.001100     -0.009751
      1.95735      7.57743     20.23276         0.009694     -0.001465      0.001035
      7.51116      2.14502      0.46036        -0.006614     -0.002961     -0.005610
      7.44208      2.17164      7.36724        -0.002506      0.010234      0.001973
      7.56124      2.12488     14.31603        -0.002655     -0.003372     -0.004889
     -2.78374      6.14765      6.41853         0.001721      0.001092      0.002645
     -2.66446      6.10084     13.36732         0.000895     -0.011650     -0.003377
     -2.73367      6.12742     20.27427         0.004972      0.000095      0.001900
      3.94736      5.40967      0.45019         0.007696      0.000105     -0.012577
      3.94333      5.34429      7.36063         0.002976     -0.001048     -0.002292
      3.94118      5.45031     14.29477        -0.001020     -0.003309      0.005417
      0.83637      2.82211      6.43976         0.003132      0.003168     -0.007268
      0.83424      2.92805     13.37396         0.000138      0.001245     -0.001622
      0.82999      2.86266     20.28439        -0.004338      0.000250      0.009146
      1.87136      7.55222      3.91221        -0.012426     -0.000162      0.007028
      1.98771      7.62505     10.88637        -0.010359      0.000023     -0.004414
      1.84964      7.53728     17.72859        -0.008188      0.015150      0.025173
      2.92770      0.73503      3.00587         0.006666     -0.012659     -0.022047
      2.78990      0.64737      9.84813         0.009765      0.001597      0.005210
      2.90621      0.72019     16.82241         0.012139      0.001993     -0.005259
     -2.68133      6.11240      3.92081        -0.004262      0.004456      0.004993
     -2.77989      6.16514     10.86813        -0.004236      0.013649     -0.000405
     -2.77288      6.17464     17.76917        -0.006332      0.009241      0.006978
      7.55026      2.09793      2.96541         0.005015     -0.011249     -0.004937
      7.55764      2.10727      9.86638         0.002673     -0.015072      0.002089
      7.45884      2.16003     16.81373         0.002967     -0.006114     -0.003291
      0.82484      2.88832      3.93967         0.004458     -0.003982     -0.000580
      0.82205      2.75068     10.87862         0.006780     -0.000320     -0.002063
      0.83552      2.77496     17.78240         0.002087      0.001504      0.004141
      3.94195      5.49733      2.95213        -0.000163     -0.001516     -0.002269
      3.95553      5.52179      9.85592        -0.005194     -0.000478      0.002521
      3.95264      5.38407     16.79480        -0.001562      0.004062      0.003565
     -0.85564      4.03292      1.73671        -0.001551     -0.000215     -0.002713
     -0.84002      4.02090      8.62745        -0.005757      0.000082      0.002349
     -0.84726      4.04035     15.57750        -0.006312     -0.000973      0.000254
      5.62494      4.23212      5.15711        -0.002230     -0.006322     -0.000447
      5.61773      4.25162     12.10709        -0.001628     -0.006216     -0.002319
      5.63304      4.23967     18.99786        -0.006599     -0.007111      0.002428
      1.70321      5.50976      1.70831         0.017389      0.004381     -0.001639
      1.71275      5.53734      8.63196         0.002883      0.000486     -0.007749
      1.70683      5.50383     15.55016         0.004342      0.005224     -0.001716
      3.07060      2.76865      5.18434         0.007313     -0.009351      0.001597
      3.06475      2.73502     12.10260         0.006535     -0.003948      0.007428
      3.07412      2.76279     19.02624        -0.006855     -0.007863      0.001937
     -0.88384      6.98834      1.73515        -0.000323      0.025618      0.003048
     -0.87089      6.98325      8.61169        -0.001611     -0.003818      0.006086
     -0.85634      6.99741     15.55770         0.001917     -0.003081     -0.000756
      5.63402      1.27495      5.17695        -0.003933      0.012781      0.000620
      5.64857      1.28909     12.12286        -0.000355      0.014700     -0.006274
      5.66132      1.28402     18.99932        -0.001342     -0.015104     -0.002779
      5.03305      1.01124      1.67139         0.001813      0.002162      0.003239
      5.02881      1.01609      8.72685        -0.000718     -0.002129     -0.002555
      5.01443      1.04281     15.50834         0.005510      0.001826     -0.011924
     -0.23699      7.22964      5.22616        -0.000615      0.002802      0.011913
     -0.25120      7.25634     12.00773         0.004078      0.005621      0.002665
     -0.25560      7.26119     19.06341         0.001488      0.001533     -0.003651
      6.14429      3.80253      1.75756        -0.004033      0.006712      0.003867
      6.15119      3.85086      8.70253        -0.001918      0.001410      0.003915
      6.14683      3.84209     15.50796        -0.000898      0.001370      0.010162
     -1.36923      4.43041      5.22665        -0.003083     -0.001204     -0.010211
     -1.37347      4.42157     12.03215        -0.002559     -0.000638     -0.004204
     -1.36691      4.46994     18.97688         0.001133     -0.007189     -0.003716
      3.17606      3.41380      1.75555         0.007084     -0.002816      0.004461
      3.14475      3.40742      8.73062         0.002280      0.000160     -0.002003
      3.15367      3.38936     15.51639         0.004029     -0.004912      0.003525
      1.62382      4.88310      5.21808        -0.002169      0.000300     -0.003620
      1.63287      4.86499     12.00398        -0.000684     -0.003074      0.002093
      1.60122      4.85861     18.97899        -0.005055     -0.000938     -0.004184
      0.05724      0.00520      1.61503         0.002329     -0.006930      0.000918
     -0.00017      0.00242      8.26616        -0.000781      0.001001     -0.012105
     -4.79068      8.26723     15.79399         0.002245      0.002267      0.020591
      0.01600      0.00518      4.94065        -0.002375     -0.002192     -0.021613
     -4.77433      8.26999     12.46830         0.000491     -0.001007      0.013202
     -0.05615     -0.00522     19.11957        -0.002239      0.006894     -0.000617
      1.20796      2.13806      1.77825        -0.001542      0.004086      0.004030
      1.18633      2.04299      8.65012         0.001842     -0.002410     -0.001849
      1.18357      2.07387     15.54530         0.003861     -0.007632      0.004133
      3.59394      6.19851      5.18926        -0.004894      0.008419     -0.004306
      3.59132      6.22946     12.08440        -0.003237      0.003090      0.001915
      3.56950      6.13407     18.95625         0.000138     -0.003163     -0.004265
      7.19077     -0.01046      1.72784         0.000343      0.000961     -0.011903
      7.19153      0.00441      8.64950        -0.001009     -0.002027     -0.003643
      7.14444      0.00605     15.53922        -0.002410     -0.005644      0.004255
      2.40914     -0.00600      5.19535         0.002320      0.004030     -0.004226
     -2.41389      8.26804     12.08505         0.000746      0.000728      0.003644
      2.36261      0.01052     19.00686        -0.000511     -0.002746      0.011994
     -3.56042      6.14853      1.76029        -0.002028      0.004981      0.005113
      5.95446      6.22912      8.64317         0.001901      0.001446      0.001858
     -3.58103      6.20261     15.53692         0.002924      0.002773     -0.002939
     -1.19363      2.06990      5.19763        -0.001417     -0.002201      0.002872
     -1.17686      2.04327     12.09139        -0.000536     -0.000466     -0.001628
     -1.21439      2.12404     18.97425         0.003800     -0.004437     -0.005202
      0.00755      5.50283      6.92829         0.000143      0.001460     -0.001524
      0.00591      5.51269     13.81204        -0.002105     -0.000180     -0.000967
     -0.01344      5.50799      0.01217        -0.005433     -0.007468      0.002843
      4.77169      2.75973      6.92254         0.002194      0.000173      0.001261
      4.77012      2.76964     13.80623        -0.000316     -0.001374      0.001872
      4.79076      2.76435     20.72244         0.005395      0.007471     -0.002552
      4.76354      2.70915      3.47134        -0.001688     -0.002843     -0.004035
      4.79082      2.76092     10.40382        -0.006049     -0.011860     -0.000654
      4.77865      2.74622     17.27299        -0.001732      0.002585      0.000985
     -0.00122      5.52624      3.46154         0.001774     -0.002732     -0.001326
     -0.01320      5.51148     10.33074         0.005929      0.012055      0.000596
      0.01399      5.56339     17.26323         0.001794      0.002918      0.003549
      3.66884      0.25008      1.72611        -0.005103     -0.034906      0.021785
      3.67359      0.24408      8.63630         0.002363      0.013020     -0.007441
      3.66564      0.25378     15.55014        -0.011495     -0.004845      0.014410
      1.11192      8.01882      5.18448         0.009216     -0.011446     -0.015696
      1.10405      8.02855     12.09820        -0.002664     -0.030346      0.009239
      1.10863      8.02255     19.00846         0.006146      0.017333     -0.022795
      7.50774      3.03811      1.72958         0.006332      0.020985      0.008551
      7.49602      3.05875      8.64010         0.012829     -0.002892     -0.004183
      7.50158      3.06496     15.55124         0.000957      0.000465     -0.005516
     -2.72418      5.20740      5.18333         0.012968      0.009762      0.006239
     -2.71849      5.21361     12.09448         0.000585      0.010569      0.003598
     -2.73051      5.23424     19.00495         0.006515     -0.008778     -0.006729
      3.15961      4.97674      1.71555        -0.014217     -0.013445      0.014861
      3.15587      4.96748      8.64452        -0.009701      0.002753     -0.003803
      3.15233      4.95091     15.53635        -0.001565      0.008960     -0.003323
      1.62538      3.32141      5.19815        -0.015638     -0.000985      0.002543
      1.62190      3.30483     12.09001        -0.004891      0.003931      0.007117
      1.61796      3.29557     19.01899        -0.002532      0.019917     -0.013104
      0.03762      0.01202      3.96039         0.005033     -0.004523      0.020235
     -4.76998      8.26899     13.44669        -0.002054     -0.001280     -0.013159
      9.10672     -0.03594     20.01619         0.005392     -0.002314      0.008870
      0.44506      0.03585      0.71778        -0.005283      0.002252     -0.009302
      9.54755      0.00345      7.28778         0.002179      0.001239      0.012205
     -4.81243      8.26043     16.77423        -0.005037      0.004510     -0.019241
 -----------------------------------------------------------------------------------
    total drift:                               -0.000569     -0.000446     -0.001369


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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -934.62653588 eV

  energy  without entropy=     -934.62653588  energy(sigma->0) =     -934.62653588
 
 d Force = 0.4668682E-03[ 0.378E-03, 0.556E-03]  d Energy = 0.4726673E-03-0.580E-05
 d Force = 0.1812141E+00[ 0.181E+00, 0.181E+00]  d Ewald  = 0.1812130E+00 0.109E-05


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


    POTLOK:  cpu time    0.04: real time    0.04


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


 stress matrix after NEB project (eV)
    -46.88410      0.50971      0.61887
      0.50971    -43.72907     -0.31085
      0.61887     -0.31085    -45.98761
  FORCES: max atom, RMS     0.041461    0.012436
  FORCE total and by dimension    0.142884    0.034906
  Stress total and by dimension   78.909374   46.884097


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


    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   :      61325.27 KBytes
  max/ min on nodes  :       5747.70       4784.92

    ORTHCH:  cpu time    0.25: real time    0.25
     LOOP+:  cpu time   12.21: real time   12.27


----------------------------------------- Iteration   56(   1)  ---------------------------------------


    POTLOK:  cpu time    0.03: real time    0.03
    SETDIJ:  cpu time    0.01: real time    0.01
     EDDAV:  cpu time    1.74: real time    1.74
       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    1.82: real time    1.83

 eigenvalue-minimisations  :  4176
 total energy-change (2. order) : 0.2526150E-02  (-0.1341847E+00)
 number of electron     864.0000024 magnetization 
 augmentation part      122.8605627 magnetization 

 Broyden mixing:
  rms(total) = 0.24799E-01    rms(broyden)= 0.24678E-01
  rms(prec ) = 0.25271E-01
  weight for this iteration     100.00

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      3158.96111844
  Ewald energy   TEWEN  =    -49542.56422491
  -Hartree energ DENC   =    -17289.12061858
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      3631.58259840
  PAW double counting   =    101748.16915779  -101744.41625960
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -8039.92206530
  atomic energy  EATOM  =     67142.68628395
  ---------------------------------------------------
  free energy    TOTEN  =      -934.62400980 eV

  energy without entropy =     -934.62400980  energy(sigma->0) =     -934.62400980


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




----------------------------------------- Iteration   56(   2)  ---------------------------------------


    POTLOK:  cpu time    0.03: real time    0.03
    SETDIJ:  cpu time    0.01: real time    0.01
    EDDIAG:  cpu time    0.34: real time    0.34
  RMM-DIIS:  cpu time    0.73: real time    0.73
    ORTHCH:  cpu time    0.12: real time    0.12
       DOS:  cpu time    0.00: real time    0.00
    CHARGE:  cpu time    0.04: real time    0.05
    MIXING:  cpu time    0.00: real time    0.00
    --------------------------------------------
      LOOP:  cpu time    1.27: real time    1.28

 eigenvalue-minimisations  :  4176
 total energy-change (2. order) :-0.3238934E-02  (-0.3698139E-02)
 number of electron     864.0000024 magnetization 
 augmentation part      122.8605137 magnetization 

 Broyden mixing:
  rms(total) = 0.10056E-01    rms(broyden)= 0.10017E-01
  rms(prec ) = 0.10515E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.9781
  0.9781

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      3158.96111844
  Ewald energy   TEWEN  =    -49542.56422491
  -Hartree energ DENC   =    -17289.16752631
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      3631.58743181
  PAW double counting   =    101752.60372089  -101748.85327383
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -8039.88077878
  atomic energy  EATOM  =     67142.68628395
  ---------------------------------------------------
  free energy    TOTEN  =      -934.62724874 eV

  energy without entropy =     -934.62724874  energy(sigma->0) =     -934.62724874


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




----------------------------------------- Iteration   56(   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    0.05: real time    0.05
    MIXING:  cpu time    0.00: real time    0.00
    --------------------------------------------
      LOOP:  cpu time    1.46: real time    1.46

 eigenvalue-minimisations  :  5109
 total energy-change (2. order) : 0.2423615E-03  (-0.1184830E-03)
 number of electron     864.0000024 magnetization 
 augmentation part      122.8605592 magnetization 

 Broyden mixing:
  rms(total) = 0.62899E-02    rms(broyden)= 0.62846E-02
  rms(prec ) = 0.66140E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.6565
  1.0530  2.2601

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      3158.96111844
  Ewald energy   TEWEN  =    -49542.56422491
  -Hartree energ DENC   =    -17289.16321960
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      3631.58814945
  PAW double counting   =    101753.34821695  -101749.59951159
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -8039.88381907
  atomic energy  EATOM  =     67142.68628395
  ---------------------------------------------------
  free energy    TOTEN  =      -934.62700638 eV

  energy without entropy =     -934.62700638  energy(sigma->0) =     -934.62700638


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




----------------------------------------- Iteration   56(   4)  ---------------------------------------


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

 eigenvalue-minimisations  :  4515
 total energy-change (2. order) : 0.5479454E-04  (-0.6021226E-04)
 number of electron     864.0000024 magnetization 
 augmentation part      122.8606580 magnetization 

 Broyden mixing:
  rms(total) = 0.20333E-02    rms(broyden)= 0.20309E-02
  rms(prec ) = 0.21507E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.3339
  2.2573  0.9408  0.8035

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      3158.96111844
  Ewald energy   TEWEN  =    -49542.56422491
  -Hartree energ DENC   =    -17289.15503695
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      3631.58896515
  PAW double counting   =    101754.44505202  -101750.69852993
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -8039.89057934
  atomic energy  EATOM  =     67142.68628395
  ---------------------------------------------------
  free energy    TOTEN  =      -934.62695158 eV

  energy without entropy =     -934.62695158  energy(sigma->0) =     -934.62695158


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




----------------------------------------- Iteration   56(   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    1.20: real time    1.20
    ORTHCH:  cpu time    0.12: real time    0.12
       DOS:  cpu time    0.00: real time    0.00
    CHARGE:  cpu time    0.04: real time    0.04
    MIXING:  cpu time    0.00: real time    0.00
    --------------------------------------------
      LOOP:  cpu time    1.74: real time    1.75

 eigenvalue-minimisations  :  6718
 total energy-change (2. order) : 0.1051217E-04  (-0.5262726E-05)
 number of electron     864.0000024 magnetization 
 augmentation part      122.8606120 magnetization 

 Broyden mixing:
  rms(total) = 0.12034E-02    rms(broyden)= 0.12032E-02
  rms(prec ) = 0.12680E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.4342
  2.2947  0.8805  1.2808  1.2808

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      3158.96111844
  Ewald energy   TEWEN  =    -49542.56422491
  -Hartree energ DENC   =    -17289.15781876
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      3631.58913045
  PAW double counting   =    101754.52628227  -101750.77974079
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -8039.88797173
  atomic energy  EATOM  =     67142.68628395
  ---------------------------------------------------
  free energy    TOTEN  =      -934.62694107 eV

  energy without entropy =     -934.62694107  energy(sigma->0) =     -934.62694107


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




----------------------------------------- Iteration   56(   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    1.06: real time    1.06
    ORTHCH:  cpu time    0.12: real time    0.12
       DOS:  cpu time    0.00: real time    0.00
    CHARGE:  cpu time    0.04: real time    0.04
    MIXING:  cpu time    0.00: real time    0.00
    --------------------------------------------
      LOOP:  cpu time    1.60: real time    1.61

 eigenvalue-minimisations  :  5885
 total energy-change (2. order) :-0.5261973E-06  (-0.4483685E-05)
 number of electron     864.0000024 magnetization 
 augmentation part      122.8605238 magnetization 

 Broyden mixing:
  rms(total) = 0.57207E-03    rms(broyden)= 0.57124E-03
  rms(prec ) = 0.61275E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.3965
  2.4380  1.0597  1.0597  1.2127  1.2127

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      3158.96111844
  Ewald energy   TEWEN  =    -49542.56422491
  -Hartree energ DENC   =    -17289.16075196
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      3631.58923239
  PAW double counting   =    101754.65779553  -101750.91076225
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -8039.88563278
  atomic energy  EATOM  =     67142.68628395
  ---------------------------------------------------
  free energy    TOTEN  =      -934.62694159 eV

  energy without entropy =     -934.62694159  energy(sigma->0) =     -934.62694159


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




----------------------------------------- Iteration   56(   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    0.97: real time    0.97
    ORTHCH:  cpu time    0.12: real time    0.12
       DOS:  cpu time    0.00: real time    0.00
    CHARGE:  cpu time    0.04: real time    0.05
    MIXING:  cpu time    0.00: real time    0.00
    --------------------------------------------
      LOOP:  cpu time    1.51: real time    1.52

 eigenvalue-minimisations  :  5275
 total energy-change (2. order) : 0.1046283E-06  (-0.1242863E-05)
 number of electron     864.0000024 magnetization 
 augmentation part      122.8605246 magnetization 

 Broyden mixing:
  rms(total) = 0.29037E-03    rms(broyden)= 0.29022E-03
  rms(prec ) = 0.30674E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.4562
  2.6919  2.0193  1.0333  1.0333  0.9942  0.9651

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      3158.96111844
  Ewald energy   TEWEN  =    -49542.56422491
  -Hartree energ DENC   =    -17289.15919458
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      3631.58916395
  PAW double counting   =    101754.65912885  -101750.91194592
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -8039.88727127
  atomic energy  EATOM  =     67142.68628395
  ---------------------------------------------------
  free energy    TOTEN  =      -934.62694149 eV

  energy without entropy =     -934.62694149  energy(sigma->0) =     -934.62694149


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




----------------------------------------- Iteration   56(   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    0.53: real time    0.53
    ORTHCH:  cpu time    0.12: real time    0.12
       DOS:  cpu time    0.00: real time    0.00
    --------------------------------------------
      LOOP:  cpu time    1.02: real time    1.03

 eigenvalue-minimisations  :  2668
 total energy-change (2. order) : 0.2524757E-07  (-0.1677139E-06)
 number of electron     864.0000024 magnetization 
 augmentation part      122.8605246 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      3158.96111844
  Ewald energy   TEWEN  =    -49542.56422491
  -Hartree energ DENC   =    -17289.15973789
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      3631.58916228
  PAW double counting   =    101754.66999742  -101750.92228878
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -8039.88725198
  atomic energy  EATOM  =     67142.68628395
  ---------------------------------------------------
  free energy    TOTEN  =      -934.62694146 eV

  energy without entropy =     -934.62694146  energy(sigma->0) =     -934.62694146


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




 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 -71.5113       2 -71.4714       3 -71.4846       4 -71.4851       5 -71.4712
       6 -71.5113       7 -71.5018       8 -71.4721       9 -71.4861      10 -71.4863
      11 -71.4720      12 -71.5018      13 -71.4904      14 -71.4559      15 -71.5087
      16 -71.5090      17 -71.4557      18 -71.4905      19 -71.4667      20 -71.4880
      21 -71.5058      22 -71.5061      23 -71.4878      24 -71.4663      25 -71.4904
      26 -71.4940      27 -71.5296      28 -71.5297      29 -71.4940      30 -71.4900
      31 -71.5133      32 -71.4899      33 -71.5079      34 -71.5080      35 -71.4900
      36 -71.5132      37 -71.7462      38 -71.7405      39 -71.6896      40 -71.6897
      41 -71.7405      42 -71.7461      43 -71.7358      44 -71.7281      45 -71.7079
      46 -71.7081      47 -71.7281      48 -71.7357      49 -71.7135      50 -71.7314
      51 -71.7045      52 -71.7046      53 -71.7315      54 -71.7133      55 -71.6979
      56 -71.6960      57 -71.6959      58 -71.6962      59 -71.6958      60 -71.6977
      61 -71.7466      62 -71.7020      63 -71.6919      64 -71.6924      65 -71.7018
      66 -71.7467      67 -71.7320      68 -71.6908      69 -71.6990      70 -71.6993
      71 -71.6906      72 -71.7321      73 -71.3099      74 -71.0908      75 -71.1488
      76 -71.1491      77 -71.0909      78 -71.3102      79 -44.6499      80 -44.5882
      81 -44.6210      82 -44.6213      83 -44.5881      84 -44.6500      85 -44.7054
      86 -44.6049      87 -44.6100      88 -44.6102      89 -44.6046      90 -44.7059
      91 -44.6134      92 -44.5889      93 -44.6326      94 -44.6327      95 -44.5888
      96 -44.6133      97 -44.7928      98 -44.9514      99 -44.8801     100 -44.9517
     101 -44.7926     102 -44.8801     103 -44.8392     104 -44.8655     105 -44.9017
     106 -44.9021     107 -44.8654     108 -44.8390     109 -86.5572     110 -86.5436
     111 -86.5342     112 -86.5345     113 -86.5435     114 -86.5571     115 -86.5775
     116 -86.5471     117 -86.5349     118 -86.5352     119 -86.5470     120 -86.5774
     121 -86.5622     122 -86.5397     123 -86.5491     124 -86.5493     125 -86.5395
     126 -86.5623     127 -35.7947     128 -35.7679     129 -36.2041     130 -36.2028
     131 -35.7676     132 -35.7939
 
 
 
 E-fermi :   2.0550     XC(G=0): -10.0062     alpha+bet :-11.5698


 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -36.0584      2.00000
      2     -36.0582      2.00000
      3     -36.0172      2.00000
      4     -36.0169      2.00000
      5     -35.9949      2.00000
      6     -35.9948      2.00000
      7     -35.9870      2.00000
      8     -35.9868      2.00000
      9     -35.9565      2.00000
     10     -35.9562      2.00000
     11     -35.9152      2.00000
     12     -35.9150      2.00000
     13     -35.8247      2.00000
     14     -35.8242      2.00000
     15     -35.7784      2.00000
     16     -35.7783      2.00000
     17     -35.7557      2.00000
     18     -35.7556      2.00000
     19     -35.7445      2.00000
     20     -35.7443      2.00000
     21     -35.7426      2.00000
     22     -35.7425      2.00000
     23     -35.7349      2.00000
     24     -35.7347      2.00000
     25     -35.7277      2.00000
     26     -35.7272      2.00000
     27     -35.7136      2.00000
     28     -35.7125      2.00000
     29     -35.7120      2.00000
     30     -35.7104      2.00000
     31     -18.3187      2.00000
     32     -18.3004      2.00000
     33     -18.2957      2.00000
     34     -18.2790      2.00000
     35     -18.2698      2.00000
     36     -18.2593      2.00000
     37     -18.2590      2.00000
     38     -18.2465      2.00000
     39     -18.2461      2.00000
     40     -18.2238      2.00000
     41     -18.2218      2.00000
     42     -18.1739      2.00000
     43     -18.1667      2.00000
     44     -18.1569      2.00000
     45     -18.1517      2.00000
     46     -18.1497      2.00000
     47     -18.0732      2.00000
     48     -18.0641      2.00000
     49     -17.5647      2.00000
     50     -17.4515      2.00000
     51     -17.4446      2.00000
     52     -17.2999      2.00000
     53     -17.2921      2.00000
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    270      -2.3215      2.00000
    271      -2.2822      2.00000
    272      -2.2753      2.00000
    273      -2.2082      2.00000
    274      -2.1479      2.00000
    275      -1.8712      2.00000
    276      -1.7346      2.00000
    277      -1.0628      2.00000
    278      -1.0010      2.00000
    279      -0.9933      2.00000
    280      -0.9808      2.00000
    281      -0.9804      2.00000
    282      -0.9733      2.00000
    283      -0.9530      2.00000
    284      -0.8404      2.00000
    285      -0.8362      2.00000
    286      -0.8157      2.00000
    287      -0.8007      2.00000
    288      -0.7969      2.00000
    289      -0.7773      2.00000
    290      -0.7742      2.00000
    291      -0.7514      2.00000
    292      -0.6842      2.00000
    293      -0.6765      2.00000
    294      -0.6166      2.00000
    295      -0.6143      2.00000
    296      -0.5936      2.00000
    297      -0.5805      2.00000
    298      -0.5758      2.00000
    299      -0.5634      2.00000
    300      -0.5517      2.00000
    301      -0.5490      2.00000
    302      -0.5379      2.00000
    303      -0.5267      2.00000
    304      -0.4893      2.00000
    305      -0.4849      2.00000
    306      -0.4833      2.00000
    307      -0.4739      2.00000
    308      -0.4663      2.00000
    309      -0.4587      2.00000
    310      -0.4547      2.00000
    311      -0.4318      2.00000
    312      -0.4237      2.00000
    313      -0.4164      2.00000
    314      -0.3996      2.00000
    315      -0.3962      2.00000
    316      -0.3495      2.00000
    317      -0.3452      2.00000
    318      -0.3354      2.00000
    319      -0.3200      2.00000
    320      -0.3148      2.00000
    321      -0.3080      2.00000
    322      -0.2955      2.00000
    323      -0.2814      2.00000
    324      -0.2529      2.00000
    325      -0.2492      2.00000
    326      -0.2436      2.00000
    327      -0.2089      2.00000
    328      -0.1988      2.00000
    329      -0.1936      2.00000
    330      -0.1557      2.00000
    331      -0.1046      2.00000
    332      -0.0930      2.00000
    333      -0.0483      2.00000
    334      -0.0468      2.00000
    335      -0.0434      2.00000
    336      -0.0316      2.00000
    337       0.0254      2.00000
    338       0.0466      2.00000
    339       0.0633      2.00000
    340       0.0932      2.00000
    341       0.1119      2.00000
    342       0.1166      2.00000
    343       0.1521      2.00000
    344       0.1532      2.00000
    345       0.1631      2.00000
    346       0.1681      2.00000
    347       0.1719      2.00000
    348       0.1864      2.00000
    349       0.2077      2.00000
    350       0.2217      2.00000
    351       0.2240      2.00000
    352       0.2313      2.00000
    353       0.2735      2.00000
    354       0.3068      2.00000
    355       0.3128      2.00000
    356       0.3373      2.00000
    357       0.3380      2.00000
    358       0.4188      2.00000
    359       0.4353      2.00000
    360       0.4535      2.00000
    361       0.4740      2.00000
    362       0.4973      2.00000
    363       0.5035      2.00000
    364       0.5088      2.00000
    365       0.5192      2.00000
    366       0.5618      2.00000
    367       0.8379      2.00000
    368       0.8778      2.00000
    369       0.9177      2.00000
    370       0.9271      2.00000
    371       0.9374      2.00000
    372       0.9590      2.00000
    373       0.9918      2.00000
    374       1.0365      2.00000
    375       1.0661      2.00000
    376       1.0694      2.00000
    377       1.0925      2.00000
    378       1.1019      2.00000
    379       1.1390      2.00000
    380       1.1475      2.00000
    381       1.1558      2.00000
    382       1.1650      2.00000
    383       1.1751      2.00000
    384       1.1849      2.00000
    385       1.1924      2.00000
    386       1.2153      2.00000
    387       1.2303      2.00000
    388       1.2319      2.00000
    389       1.2384      2.00000
    390       1.2433      2.00000
    391       1.2572      2.00000
    392       1.2708      2.00000
    393       1.2937      2.00000
    394       1.2963      2.00000
    395       1.3130      2.00000
    396       1.3161      2.00000
    397       1.3319      2.00000
    398       1.3430      2.00000
    399       1.3476      2.00000
    400       1.3654      2.00000
    401       1.3719      2.00000
    402       1.3880      2.00000
    403       1.4058      2.00000
    404       1.4140      2.00000
    405       1.4342      2.00000
    406       1.4424      2.00000
    407       1.4719      2.00000
    408       1.4757      2.00000
    409       1.4830      2.00000
    410       1.4833      2.00000
    411       1.5069      2.00000
    412       1.5200      2.00000
    413       1.5465      2.00000
    414       1.5518      2.00000
    415       1.5525      2.00000
    416       1.5685      2.00000
    417       1.5689      2.00000
    418       1.5859      2.00000
    419       1.5956      2.00000
    420       1.6028      2.00000
    421       1.6108      2.00000
    422       1.6312      2.00000
    423       1.6364      2.00000
    424       1.6627      2.00000
    425       1.6649      2.00000
    426       1.7392      2.00000
    427       1.7696      2.00000
    428       1.7839      2.00000
    429       1.7977      2.00000
    430       1.7991      2.00000
    431       1.8041      2.00000
    432       1.8165      2.00000
    433       7.6484      0.00000
    434       8.1099      0.00000
    435       8.1496      0.00000
    436       8.1779      0.00000
    437       8.1899      0.00000
    438       8.4196      0.00000
    439       8.4404      0.00000
    440       8.4502      0.00000
    441       8.4682      0.00000
    442       8.4800      0.00000
    443       8.5223      0.00000
    444       8.5508      0.00000
    445       8.5550      0.00000
    446       8.6014      0.00000
    447       8.6324      0.00000
    448       8.6515      0.00000
    449       8.6641      0.00000
    450       8.7601      0.00000
    451       8.7742      0.00000
    452       8.7926      0.00000
    453       8.8250      0.00000
    454       8.8476      0.00000
    455       8.8712      0.00000
    456       8.8762      0.00000
    457       8.8939      0.00000
    458       8.9046      0.00000
    459       8.9239      0.00000
    460       8.9281      0.00000
    461       8.9382      0.00000
    462       8.9740      0.00000
    463       8.9754      0.00000
    464       8.9860      0.00000
    465       9.0237      0.00000
    466       9.0773      0.00000
    467       9.0783      0.00000
    468       9.0933      0.00000
    469       9.1255      0.00000
    470       9.1443      0.00000
    471       9.1456      0.00000
    472       9.1615      0.00000
    473       9.1655      0.00000
    474       9.1779      0.00000
    475       9.2166      0.00000
    476       9.2311      0.00000
    477       9.2323      0.00000
    478       9.2468      0.00000
    479       9.2581      0.00000
    480       9.2757      0.00000
    481       9.3014      0.00000
    482       9.3213      0.00000
    483       9.3242      0.00000
    484       9.3484      0.00000
    485       9.3553      0.00000
    486       9.3585      0.00000
    487       9.3680      0.00000
    488       9.3831      0.00000
    489       9.3920      0.00000
    490       9.4033      0.00000
    491       9.4053      0.00000
    492       9.4114      0.00000
    493       9.4312      0.00000
    494       9.4409      0.00000
    495       9.4411      0.00000
    496       9.4423      0.00000
    497       9.4621      0.00000
    498       9.4693      0.00000
    499       9.4816      0.00000
    500       9.4872      0.00000
    501       9.4891      0.00000
    502       9.5001      0.00000
    503       9.5132      0.00000
    504       9.5475      0.00000
    505       9.5581      0.00000
    506       9.5785      0.00000
    507       9.5841      0.00000
    508       9.6130      0.00000
    509       9.6394      0.00000
    510       9.6526      0.00000
    511       9.6733      0.00000
    512       9.6921      0.00000
    513       9.7068      0.00000
    514       9.7072      0.00000
    515       9.7386      0.00000
    516       9.7501      0.00000
    517       9.7562      0.00000
    518       9.7874      0.00000
    519       9.8125      0.00000
    520       9.8378      0.00000
    521       9.8402      0.00000
    522       9.8697      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
 12.377 -15.075   0.024  -0.065  -0.043  -0.030   0.082   0.055
-15.075  18.382  -0.031   0.083   0.055   0.039  -0.104  -0.070
  0.024  -0.031  -8.568   0.026   0.020  10.311  -0.035  -0.027
 -0.065   0.083   0.026  -8.643  -0.054  -0.035  10.411   0.072
 -0.043   0.055   0.020  -0.054  -8.600  -0.027   0.072  10.353
 -0.030   0.039  10.311  -0.035  -0.027 -12.257   0.048   0.037
  0.082  -0.104  -0.035  10.411   0.072   0.048 -12.392  -0.097
  0.055  -0.070  -0.027   0.072  10.353   0.037  -0.097 -12.314
 total augmentation occupancy for first ion, spin component:           1
  2.916   0.520  -0.090   0.246   0.167  -0.039   0.108   0.073
  0.520   0.138  -0.085   0.231   0.155  -0.021   0.060   0.040
 -0.090  -0.085   2.209  -0.038  -0.044   0.263  -0.037  -0.031
  0.246   0.231  -0.038   2.372   0.111  -0.037   0.375   0.080
  0.167   0.155  -0.044   0.111   2.262  -0.031   0.080   0.307
 -0.039  -0.021   0.263  -0.037  -0.031   0.036  -0.011  -0.009
  0.108   0.060  -0.037   0.375   0.080  -0.011   0.069   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    0.05: real time    0.05
    FORLOC:  cpu time    0.01: real time    0.01
    FORNL :  cpu time    0.44: real time    0.44
    STRESS:  cpu time    1.34: real time    1.34
    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  3158.96112  3158.96112  3158.96112
  Ewald  -16828.98957-16860.58038-15853.46329    19.10694    21.97489   -57.41098
  Hartree  5623.47376  5606.38059  6059.30502     8.43763    11.28683   -11.81025
  E(xc)   -4053.13736 -4053.28079 -4048.54140     0.06104     0.00909    -0.26937
  Local   -2055.86619 -2013.03357 -3388.06686   -26.45446   -33.57421    52.03309
  n-local -2180.15861 -2181.08745 -2195.62933     0.00988     0.43398     0.29236
  augment  1163.92462  1164.39954  1164.13052    -0.02790    -0.01570     1.06265
  Kinetic 15124.97790 15134.50266 15057.36376    -0.68176    -0.41015    16.70886
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total     -46.81433   -43.73829   -45.94047     0.45136    -0.29527     0.60636
  in kB     -45.77848   -42.77049   -44.92394     0.44137    -0.28873     0.59294
  external pressure =      -44.49 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
 -----------------------------------------------------------------------------------------------
   0.865E+02 -.325E+00 0.101E+03   -.104E+03 0.102E+02 -.127E+03   0.177E+02 -.990E+01 0.265E+02   0.114E-03 0.108E-03 0.102E-03
   0.840E+02 -.274E+01 0.917E+02   -.993E+02 0.140E+02 -.119E+03   0.153E+02 -.113E+02 0.277E+02   -.116E-04 0.522E-04 -.982E-04
   0.934E+02 0.591E+01 0.112E+03   -.111E+03 0.320E+01 -.139E+03   0.178E+02 -.912E+01 0.269E+02   0.352E-04 0.490E-04 -.173E-03
   -.934E+02 -.591E+01 -.112E+03   0.111E+03 -.320E+01 0.139E+03   -.178E+02 0.912E+01 -.269E+02   -.421E-04 -.574E-04 0.140E-03
   -.840E+02 0.274E+01 -.917E+02   0.993E+02 -.140E+02 0.119E+03   -.153E+02 0.113E+02 -.277E+02   0.149E-04 -.549E-04 0.724E-04
   -.865E+02 0.343E+00 -.101E+03   0.104E+03 -.102E+02 0.127E+03   -.177E+02 0.989E+01 -.265E+02   -.113E-03 -.109E-03 -.528E-04
   -.442E+02 0.737E+02 0.995E+02   0.440E+02 -.930E+02 -.127E+03   0.248E+00 0.193E+02 0.276E+02   -.936E-04 0.231E-04 0.218E-03
   -.403E+02 0.744E+02 0.931E+02   0.387E+02 -.935E+02 -.121E+03   0.163E+01 0.192E+02 0.276E+02   0.119E-04 -.265E-04 -.109E-04
   -.511E+02 0.777E+02 0.111E+03   0.521E+02 -.976E+02 -.138E+03   -.104E+01 0.198E+02 0.269E+02   0.347E-04 -.764E-04 -.780E-04
   0.511E+02 -.777E+02 -.111E+03   -.522E+02 0.975E+02 0.138E+03   0.104E+01 -.198E+02 -.269E+02   -.267E-04 0.733E-04 0.427E-04
   0.403E+02 -.744E+02 -.931E+02   -.387E+02 0.935E+02 0.121E+03   -.163E+01 -.192E+02 -.276E+02   -.101E-04 0.328E-04 -.149E-04
   0.442E+02 -.737E+02 -.995E+02   -.440E+02 0.930E+02 0.127E+03   -.251E+00 -.193E+02 -.276E+02   0.921E-04 -.155E-04 -.164E-03
   -.430E+02 -.767E+02 0.991E+02   0.603E+02 0.860E+02 -.127E+03   -.173E+02 -.932E+01 0.275E+02   -.104E-03 -.104E-03 0.146E-03
   -.430E+02 -.720E+02 0.929E+02   0.603E+02 0.798E+02 -.121E+03   -.172E+02 -.779E+01 0.278E+02   -.322E-04 -.844E-05 -.827E-04
   -.418E+02 -.847E+02 0.111E+03   0.587E+02 0.951E+02 -.138E+03   -.169E+02 -.104E+02 0.270E+02   -.179E-04 0.115E-04 -.823E-04
   0.418E+02 0.847E+02 -.111E+03   -.587E+02 -.951E+02 0.138E+03   0.169E+02 0.104E+02 -.270E+02   0.164E-04 -.618E-05 0.532E-04
   0.430E+02 0.720E+02 -.929E+02   -.603E+02 -.798E+02 0.121E+03   0.172E+02 0.779E+01 -.278E+02   0.295E-04 0.381E-05 0.594E-04
   0.430E+02 0.767E+02 -.991E+02   -.603E+02 -.860E+02 0.127E+03   0.173E+02 0.933E+01 -.275E+02   0.106E-03 0.990E-04 -.965E-04
   -.864E+02 -.169E+01 0.971E+02   0.103E+03 -.868E+01 -.125E+03   -.162E+02 0.104E+02 0.275E+02   -.115E-04 -.608E-04 0.590E-03
   -.104E+03 -.755E+01 0.106E+03   0.123E+03 -.110E+01 -.132E+03   -.185E+02 0.865E+01 0.265E+02   0.569E-04 0.239E-04 0.840E-04
   -.887E+02 -.457E+01 0.106E+03   0.104E+03 -.590E+01 -.134E+03   -.158E+02 0.105E+02 0.274E+02   0.483E-04 -.340E-04 -.802E-03
   0.887E+02 0.458E+01 -.106E+03   -.104E+03 0.589E+01 0.134E+03   0.158E+02 -.105E+02 -.274E+02   -.501E-04 0.296E-04 0.809E-03
   0.104E+03 0.756E+01 -.106E+03   -.123E+03 0.109E+01 0.132E+03   0.185E+02 -.864E+01 -.265E+02   -.583E-04 -.247E-04 -.793E-04
   0.864E+02 0.170E+01 -.971E+02   -.103E+03 0.867E+01 0.125E+03   0.162E+02 -.104E+02 -.275E+02   0.733E-05 0.547E-04 -.593E-03
   0.442E+02 -.762E+02 0.918E+02   -.428E+02 0.958E+02 -.119E+03   -.139E+01 -.195E+02 0.270E+02   0.151E-03 -.131E-04 0.594E-03
   0.590E+02 -.864E+02 0.105E+03   -.601E+02 0.106E+03 -.132E+03   0.109E+01 -.201E+02 0.268E+02   0.941E-05 -.228E-04 0.376E-05
   0.468E+02 -.783E+02 0.108E+03   -.475E+02 0.983E+02 -.135E+03   0.631E+00 -.200E+02 0.270E+02   0.488E-04 -.555E-04 -.643E-03
   -.468E+02 0.783E+02 -.108E+03   0.475E+02 -.983E+02 0.135E+03   -.632E+00 0.200E+02 -.270E+02   -.489E-04 0.621E-04 0.652E-03
   -.590E+02 0.864E+02 -.105E+03   0.601E+02 -.107E+03 0.132E+03   -.109E+01 0.201E+02 -.268E+02   -.718E-05 0.267E-04 -.157E-05
   -.442E+02 0.763E+02 -.918E+02   0.428E+02 -.958E+02 0.119E+03   0.139E+01 0.195E+02 -.270E+02   -.148E-03 0.135E-04 -.598E-03
   0.441E+02 0.765E+02 0.900E+02   -.616E+02 -.854E+02 -.117E+03   0.175E+02 0.895E+01 0.268E+02   0.531E-04 0.249E-04 0.665E-03
   0.454E+02 0.952E+02 0.105E+03   -.623E+02 -.107E+03 -.132E+03   0.169E+02 0.115E+02 0.264E+02   -.171E-04 0.323E-04 0.823E-04
   0.414E+02 0.808E+02 0.108E+03   -.580E+02 -.917E+02 -.135E+03   0.165E+02 0.109E+02 0.270E+02   0.672E-04 0.442E-04 -.595E-03
   -.414E+02 -.808E+02 -.108E+03   0.580E+02 0.917E+02 0.135E+03   -.165E+02 -.109E+02 -.270E+02   -.638E-04 -.448E-04 0.610E-03
   -.454E+02 -.952E+02 -.105E+03   0.623E+02 0.107E+03 0.132E+03   -.169E+02 -.115E+02 -.264E+02   0.180E-04 -.320E-04 -.806E-04
   -.441E+02 -.765E+02 -.900E+02   0.616E+02 0.854E+02 0.117E+03   -.175E+02 -.895E+01 -.268E+02   -.550E-04 -.265E-04 -.673E-03
   -.603E+02 -.288E+02 -.439E+01   0.856E+02 0.487E+02 0.467E+01   -.253E+02 -.199E+02 -.276E+00   -.108E-04 0.135E-03 0.513E-03
   -.645E+02 -.210E+02 -.679E+01   0.903E+02 0.398E+02 0.644E+01   -.258E+02 -.188E+02 0.349E+00   0.401E-04 -.137E-04 -.139E-03
   -.641E+02 -.282E+02 0.394E+01   0.900E+02 0.478E+02 -.336E+01   -.259E+02 -.196E+02 -.577E+00   0.320E-05 0.689E-04 -.442E-03
   0.641E+02 0.282E+02 -.394E+01   -.900E+02 -.478E+02 0.336E+01   0.259E+02 0.196E+02 0.575E+00   0.237E-04 -.379E-04 0.418E-03
   0.645E+02 0.210E+02 0.680E+01   -.903E+02 -.398E+02 -.645E+01   0.258E+02 0.188E+02 -.349E+00   -.152E-04 0.437E-04 0.125E-03
   0.603E+02 0.289E+02 0.439E+01   -.856E+02 -.487E+02 -.466E+01   0.253E+02 0.199E+02 0.275E+00   0.337E-04 -.103E-03 -.477E-03
   0.559E+02 -.443E+02 -.265E+01   -.858E+02 0.563E+02 0.258E+01   0.299E+02 -.120E+02 0.708E-01   -.124E-03 0.829E-04 0.520E-03
   0.513E+02 -.467E+02 -.783E+01   -.805E+02 0.596E+02 0.756E+01   0.292E+02 -.129E+02 0.271E+00   -.122E-04 -.241E-04 -.880E-04
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 -----------------------------------------------------------------------------------------------
   0.565E-01 0.551E-02 0.161E-01   0.877E-12 -.100E-12 0.426E-13   -.566E-01 -.621E-02 -.179E-01   -.286E-04 -.746E-05 -.243E-04
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      2.81955      0.69343      0.50285        -0.014760      0.000697     -0.005257
      2.95383      0.74595      7.35487        -0.008395      0.005171      0.003692
      2.81750      0.67242     14.31886        -0.009246     -0.005505      0.000933
      1.95995      7.59990      6.41576         0.009486      0.005117     -0.000279
      1.82380      7.52652     13.37966         0.008534     -0.005263     -0.004107
      1.95814      7.57919     20.23164         0.014831     -0.000589      0.005478
      7.50994      2.14640      0.45899        -0.013674      0.007419      0.013868
      7.44204      2.17256      7.36725        -0.004414      0.009225     -0.002945
      7.55999      2.12598     14.31511        -0.006228     -0.005244     -0.002611
     -2.78251      6.14653      6.41944         0.006747      0.004778      0.001923
     -2.66441      6.09993     13.36730         0.003985     -0.009173      0.002658
     -2.73246      6.12600     20.27560         0.013129     -0.006990     -0.013320
      3.94877      5.40996      0.44967        -0.000714     -0.007533      0.002080
      3.94417      5.34455      7.36039         0.002907     -0.002131     -0.002133
      3.94122      5.45002     14.29444         0.002732     -0.004233      0.008054
      0.83635      2.82238      6.44008        -0.003315      0.004385     -0.007751
      0.83344      2.92780     13.37417        -0.002547      0.002195      0.001641
      0.82856      2.86238     20.28486         0.001686      0.007866     -0.002594
      1.86945      7.55306      3.91071        -0.007424     -0.012593      0.001272
      1.98591      7.62388     10.88569        -0.008274     -0.000907     -0.004246
      1.84854      7.53754     17.72849        -0.001136      0.007925      0.004163
      2.92881      0.73480      3.00602         0.000488     -0.007834     -0.003386
      2.79167      0.64853      9.84882         0.007978      0.001237      0.004262
      2.90815      0.71937     16.82393         0.007098      0.012082     -0.001146
     -2.68162      6.11466      3.92137        -0.003414     -0.000803      0.010238
     -2.78086      6.16644     10.86842        -0.002944      0.014503      0.001458
     -2.77302      6.17623     17.76986        -0.009372      0.004216      0.011371
      7.55040      2.09631      2.96474         0.009146     -0.004107     -0.011203
      7.55858      2.10596      9.86610         0.002636     -0.014481     -0.001496
      7.45913      2.15776     16.81315         0.003885      0.000908     -0.009953
      0.82540      2.88773      3.93959        -0.000213     -0.002145      0.003428
      0.82282      2.75008     10.87891         0.006119      0.002044      0.000055
      0.83596      2.77402     17.78259         0.000921      0.004575      0.007077
      3.94156      5.49827      2.95194        -0.001356     -0.004689     -0.006908
      3.95476      5.52238      9.85565        -0.005960     -0.002451     -0.000481
      3.95209      5.38467     16.79491         0.000431      0.002196     -0.002792
     -0.85476      4.03174      1.73685        -0.004661      0.008662      0.002334
     -0.84015      4.02095      8.62853        -0.004932      0.002257     -0.000366
     -0.84734      4.03944     15.57786        -0.004942      0.002831      0.001996
      5.62496      4.23296      5.15674         0.005106     -0.002580     -0.002159
      5.61778      4.25151     12.10603         0.005336     -0.001827     -0.000018
      5.63208      4.24076     18.99773         0.005620     -0.007762     -0.002326
      1.70401      5.50895      1.70657        -0.003031      0.020360      0.001324
      1.71291      5.53720      8.63044        -0.002491      0.004369     -0.007418
      1.70703      5.50349     15.54963        -0.002583      0.012580     -0.003365
      3.07048      2.76894      5.18489         0.003647     -0.012856      0.003191
      3.06470      2.73514     12.10412         0.002470     -0.004508      0.007171
      3.07346      2.76356     19.02797         0.002099     -0.020089     -0.000701
     -0.88301      6.98820      1.73675         0.003398     -0.010526     -0.000312
     -0.87118      6.98306      8.61211        -0.001271      0.002001      0.006229
     -0.85590      6.99696     15.55819         0.002748     -0.004324     -0.003748
      5.63358      1.27547      5.17645        -0.003153      0.004475      0.003553
      5.64882      1.28938     12.12247         0.001297     -0.001449     -0.006859
      5.66045      1.28426     18.99771        -0.003114      0.010167      0.000799
      5.03284      1.01040      1.66960         0.007845      0.009083      0.010393
      5.02933      1.01570      8.72554         0.000319     -0.000764     -0.003178
      5.01371      1.04280     15.50622         0.009694      0.002562     -0.006222
     -0.23625      7.22967      5.22829        -0.008095     -0.001862      0.006014
     -0.25173      7.25677     12.00905         0.000012      0.000714      0.002962
     -0.25534      7.26205     19.06520        -0.008165     -0.009098     -0.010749
      6.14383      3.80270      1.75990         0.014201      0.003006      0.000095
      6.15092      3.85030      8.70476         0.002581      0.000611     -0.001188
      6.14641      3.84211     15.50998         0.005531     -0.002254      0.009756
     -1.36885      4.43039      5.22464        -0.004794      0.002104     -0.009909
     -1.37325      4.42214     12.02990        -0.003391     -0.000284      0.000771
     -1.36649      4.46978     18.97454        -0.012906     -0.003672      0.000127
      3.17539      3.41395      1.75538         0.019996     -0.003242      0.004207
      3.14466      3.40758      8.72992         0.005060      0.000380     -0.000951
      3.15297      3.38935     15.51655         0.011830     -0.002106      0.002676
      1.62457      4.88307      5.21792        -0.012094      0.001854     -0.002637
      1.63297      4.86479     12.00466        -0.004988      0.000347      0.001154
      1.60191      4.85843     18.97915        -0.020052      0.003186     -0.003995
      0.05622      0.00661      1.61322         0.006832     -0.014418      0.005630
      0.00075      0.00228      8.26592        -0.005941      0.002534      0.000905
     -4.79047      8.26745     15.79442        -0.001596      0.000131      0.002679
      0.01578      0.00494      4.94019         0.001634     -0.000034     -0.001119
     -4.77526      8.27014     12.46855         0.005550     -0.002564     -0.001767
     -0.05515     -0.00665     19.12140        -0.005715      0.014419     -0.007192
      1.20851      2.13649      1.77871        -0.005716      0.009648     -0.002708
      1.18654      2.04284      8.65047         0.001810     -0.001848     -0.001741
      1.18352      2.07340     15.54512         0.000473     -0.005844      0.008458
      3.59397      6.19898      5.18943        -0.000200      0.005786     -0.008409
      3.59108      6.22961     12.08404        -0.002037      0.001741      0.002093
      3.56894      6.13565     18.95581         0.005507     -0.009815      0.002320
      7.18980     -0.01090      1.72715         0.006853      0.006027     -0.015774
      7.19149      0.00417      8.64848         0.001783     -0.002071     -0.000252
      7.14351      0.00582     15.53919         0.001443     -0.001610      0.002197
      2.41007     -0.00580      5.19537        -0.001601      0.001875     -0.002132
     -2.41387      8.26826     12.08607        -0.001858      0.002114      0.000438
      2.36359      0.01095     19.00756        -0.006817     -0.006195      0.015516
     -3.56001      6.14938      1.76017        -0.006690     -0.000135      0.007052
      5.95452      6.22911      8.64404         0.002795     -0.000480     -0.002722
     -3.58125      6.20307     15.53678         0.005405      0.000657      0.002853
     -1.19338      2.06945      5.19778        -0.005527     -0.000996     -0.002878
     -1.17692      2.04329     12.09049        -0.002800      0.000807      0.003003
     -1.21478      2.12319     18.97440         0.006707      0.000151     -0.007638
      0.00633      5.50183      6.92821        -0.000875      0.001605     -0.000375
      0.00526      5.51212     13.81193        -0.002947     -0.001667      0.001080
     -0.01410      5.50716      0.01218        -0.007242     -0.008950      0.000061
      4.77235      2.76031      6.92266         0.002881      0.001674     -0.001223
      4.77132      2.77065     13.80628         0.000928     -0.001549      0.001102
      4.79144      2.76518     20.72247         0.007210      0.009009     -0.000811
      4.76166      2.70838      3.47207         0.005201      0.001034     -0.011563
      4.78963      2.75951     10.40391        -0.006335     -0.010718      0.000307
      4.77571      2.74577     17.27291         0.004385      0.005103      0.004697
      0.00172      5.52669      3.46163        -0.004269     -0.005235     -0.004861
     -0.01201      5.51289     10.33064         0.006257      0.010867     -0.000016
      0.01587      5.56417     17.26246        -0.005220     -0.001102      0.012019
      3.66921      0.24886      1.72660        -0.004910     -0.000706      0.001588
      3.67381      0.24414      8.63612         0.006541      0.004478     -0.000508
      3.66547      0.25322     15.55071        -0.004236     -0.007591      0.006142
      1.11209      8.01919      5.18389         0.003018      0.007848     -0.006483
      1.10380      8.02831     12.09840        -0.007114     -0.005539      0.001356
      1.10827      8.02360     19.00797         0.005734      0.000419     -0.002396
      7.50773      3.03816      1.72987        -0.008234      0.004442      0.002097
      7.49605      3.05865      8.64070         0.010641     -0.003189      0.006198
      7.50120      3.06441     15.55168        -0.001887      0.000871     -0.003278
     -2.72363      5.20806      5.18288         0.000379     -0.000955      0.003980
     -2.71840      5.21381     12.09386        -0.010025      0.002329     -0.005869
     -2.73036      5.23431     19.00469         0.007153     -0.004724     -0.002663
      3.16025      4.97686      1.71494        -0.000303     -0.014709      0.006170
      3.15603      4.96763      8.64378        -0.008191      0.002668      0.001271
      3.15257      4.95101     15.53625        -0.007915      0.003063     -0.004618
      1.62495      3.32140      5.19825         0.007900     -0.002769      0.003763
      1.62160      3.30475     12.09079         0.007657     -0.002485     -0.000672
      1.61715      3.29552     19.01960         0.000697      0.014494     -0.006076
      0.03902      0.01171      3.96039         0.003511     -0.004785      0.000738
     -4.77006      8.26888     13.44663        -0.004377     -0.000315      0.001106
      9.10495     -0.03459     20.01686         0.007093     -0.004459      0.012641
      0.44684      0.03449      0.71708        -0.007814      0.004350     -0.011100
      9.54765      0.00353      7.28783         0.004438      0.000308     -0.000030
     -4.81382      8.26074     16.77425        -0.003501      0.004788     -0.002283
 -----------------------------------------------------------------------------------
    total drift:                               -0.000177     -0.000704     -0.001847


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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -934.62694146 eV

  energy  without entropy=     -934.62694146  energy(sigma->0) =     -934.62694146
 
 d Force = 0.3784943E-03[ 0.665E-06, 0.756E-03]  d Energy = 0.4055878E-03-0.271E-04
 d Force = 0.3632093E+00[ 0.364E+00, 0.363E+00]  d Ewald  = 0.3632089E+00 0.358E-06


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


    POTLOK:  cpu time    0.04: real time    0.04


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


 stress matrix after NEB project (eV)
    -46.81433      0.45136      0.60636
      0.45136    -43.73829     -0.29527
      0.60636     -0.29527    -45.94047
  FORCES: max atom, RMS     0.020841    0.010650
  FORCE total and by dimension    0.122365    0.020360
  Stress total and by dimension   78.844550   46.814334


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


    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   :      61323.37 KBytes
  max/ min on nodes  :       5747.89       4784.38

    ORTHCH:  cpu time    0.24: real time    0.25
     LOOP+:  cpu time   14.03: real time   14.11


----------------------------------------- Iteration   57(   1)  ---------------------------------------


    POTLOK:  cpu time    0.03: real time    0.03
    SETDIJ:  cpu time    0.01: real time    0.01
     EDDAV:  cpu time    1.86: real time    1.92
       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    1.94: real time    2.01

 eigenvalue-minimisations  :  4536
 total energy-change (2. order) :-0.1058360E-03  (-0.3059984E-02)
 number of electron     864.0000023 magnetization 
 augmentation part      122.8604719 magnetization 

 Broyden mixing:
  rms(total) = 0.43762E-02    rms(broyden)= 0.43614E-02
  rms(prec ) = 0.44406E-02
  weight for this iteration     100.00

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      3158.96111844
  Ewald energy   TEWEN  =    -49542.56147300
  -Hartree energ DENC   =    -17289.16388577
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      3631.58884040
  PAW double counting   =    101754.66249430  -101750.91465680
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -8039.88576884
  atomic energy  EATOM  =     67142.68628395
  ---------------------------------------------------
  free energy    TOTEN  =      -934.62704733 eV

  energy without entropy =     -934.62704733  energy(sigma->0) =     -934.62704733


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




----------------------------------------- Iteration   57(   2)  ---------------------------------------


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

 eigenvalue-minimisations  :  4180
 total energy-change (2. order) :-0.7627440E-04  (-0.8693179E-04)
 number of electron     864.0000023 magnetization 
 augmentation part      122.8604332 magnetization 

 Broyden mixing:
  rms(total) = 0.16110E-02    rms(broyden)= 0.16053E-02
  rms(prec ) = 0.16871E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.0011
  1.0011

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      3158.96111844
  Ewald energy   TEWEN  =    -49542.56147300
  -Hartree energ DENC   =    -17289.16958578
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      3631.58911251
  PAW double counting   =    101754.72190342  -101750.97390010
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -8039.88058303
  atomic energy  EATOM  =     67142.68628395
  ---------------------------------------------------
  free energy    TOTEN  =      -934.62712360 eV

  energy without entropy =     -934.62712360  energy(sigma->0) =     -934.62712360


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




----------------------------------------- Iteration   57(   3)  ---------------------------------------


    POTLOK:  cpu time    0.03: real time    0.03
    SETDIJ:  cpu time    0.01: real time    0.01
    EDDIAG:  cpu time    0.34: real time    0.34
  RMM-DIIS:  cpu time    0.88: real time    0.89
    ORTHCH:  cpu time    0.12: real time    0.12
       DOS:  cpu time    0.00: real time    0.00
    CHARGE:  cpu time    0.05: real time    0.04
    MIXING:  cpu time    0.00: real time    0.00
    --------------------------------------------
      LOOP:  cpu time    1.42: real time    1.43

 eigenvalue-minimisations  :  4998
 total energy-change (2. order) : 0.6977483E-05  (-0.3069428E-05)
 number of electron     864.0000023 magnetization 
 augmentation part      122.8604318 magnetization 

 Broyden mixing:
  rms(total) = 0.97558E-03    rms(broyden)= 0.97476E-03
  rms(prec ) = 0.10259E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.6167
  1.0425  2.1909

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      3158.96111844
  Ewald energy   TEWEN  =    -49542.56147300
  -Hartree energ DENC   =    -17289.16912598
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      3631.58901326
  PAW double counting   =    101754.68856375  -101750.94042807
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -8039.88106898
  atomic energy  EATOM  =     67142.68628395
  ---------------------------------------------------
  free energy    TOTEN  =      -934.62711662 eV

  energy without entropy =     -934.62711662  energy(sigma->0) =     -934.62711662


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




----------------------------------------- Iteration   57(   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    0.73: real time    0.73
    ORTHCH:  cpu time    0.12: real time    0.12
       DOS:  cpu time    0.00: real time    0.00
    CHARGE:  cpu time    0.04: real time    0.05
    MIXING:  cpu time    0.00: real time    0.00
    --------------------------------------------
      LOOP:  cpu time    1.27: real time    1.28

 eigenvalue-minimisations  :  4062
 total energy-change (2. order) : 0.1374719E-05  (-0.1470024E-05)
 number of electron     864.0000023 magnetization 
 augmentation part      122.8604383 magnetization 

 Broyden mixing:
  rms(total) = 0.29889E-03    rms(broyden)= 0.29848E-03
  rms(prec ) = 0.31562E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.3481
  2.1588  0.9428  0.9428

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      3158.96111844
  Ewald energy   TEWEN  =    -49542.56147300
  -Hartree energ DENC   =    -17289.17051984
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      3631.58903351
  PAW double counting   =    101754.64340688  -101750.89503233
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -8039.87993285
  atomic energy  EATOM  =     67142.68628395
  ---------------------------------------------------
  free energy    TOTEN  =      -934.62711525 eV

  energy without entropy =     -934.62711525  energy(sigma->0) =     -934.62711525


--------------------------------------------------------------------------------------------------------




----------------------------------------- Iteration   57(   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    0.47: real time    0.47
    ORTHCH:  cpu time    0.12: real time    0.12
       DOS:  cpu time    0.00: real time    0.00
    --------------------------------------------
      LOOP:  cpu time    0.96: real time    0.97

 eigenvalue-minimisations  :  2451
 total energy-change (2. order) : 0.3559253E-06  (-0.1018824E-07)
 number of electron     864.0000023 magnetization 
 augmentation part      122.8604383 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      3158.96111844
  Ewald energy   TEWEN  =    -49542.56147300
  -Hartree energ DENC   =    -17289.17124778
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      3631.58909356
  PAW double counting   =    101754.65128925  -101750.90291379
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -8039.87926552
  atomic energy  EATOM  =     67142.68628395
  ---------------------------------------------------
  free energy    TOTEN  =      -934.62711489 eV

  energy without entropy =     -934.62711489  energy(sigma->0) =     -934.62711489


--------------------------------------------------------------------------------------------------------




 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 -71.5112       2 -71.4714       3 -71.4844       4 -71.4847       5 -71.4714
       6 -71.5113       7 -71.5013       8 -71.4717       9 -71.4854      10 -71.4858
      11 -71.4718      12 -71.5014      13 -71.4899      14 -71.4553      15 -71.5092
      16 -71.5094      17 -71.4553      18 -71.4901      19 -71.4675      20 -71.4877
      21 -71.5072      22 -71.5073      23 -71.4875      24 -71.4672      25 -71.4899
      26 -71.4941      27 -71.5292      28 -71.5291      29 -71.4941      30 -71.4895
      31 -71.5131      32 -71.4898      33 -71.5084      34 -71.5083      35 -71.4899
      36 -71.5129      37 -71.7454      38 -71.7410      39 -71.6892      40 -71.6890
      41 -71.7407      42 -71.7452      43 -71.7354      44 -71.7289      45 -71.7087
      46 -71.7085      47 -71.7286      48 -71.7351      49 -71.7138      50 -71.7313
      51 -71.7054      52 -71.7052      53 -71.7310      54 -71.7134      55 -71.6975
      56 -71.6965      57 -71.6949      58 -71.6953      59 -71.6967      60 -71.6974
      61 -71.7471      62 -71.7008      63 -71.6917      64 -71.6921      65 -71.7009
      66 -71.7472      67 -71.7336      68 -71.6907      69 -71.6989      70 -71.6992
      71 -71.6906      72 -71.7338      73 -71.3099      74 -71.0907      75 -71.1490
      76 -71.1492      77 -71.0909      78 -71.3102      79 -44.6503      80 -44.5883
      81 -44.6211      82 -44.6213      83 -44.5883      84 -44.6504      85 -44.7047
      86 -44.6048      87 -44.6100      88 -44.6101      89 -44.6047      90 -44.7052
      91 -44.6137      92 -44.5886      93 -44.6329      94 -44.6330      95 -44.5886
      96 -44.6137      97 -44.7928      98 -44.9515      99 -44.8802     100 -44.9514
     101 -44.7924     102 -44.8800     103 -44.8395     104 -44.8654     105 -44.9011
     106 -44.9016     107 -44.8656     108 -44.8394     109 -86.5578     110 -86.5436
     111 -86.5345     112 -86.5348     113 -86.5436     114 -86.5577     115 -86.5767
     116 -86.5468     117 -86.5343     118 -86.5346     119 -86.5469     120 -86.5767
     121 -86.5625     122 -86.5397     123 -86.5493     124 -86.5494     125 -86.5396
     126 -86.5625     127 -35.7957     128 -35.7680     129 -36.2020     130 -36.2011
     131 -35.7678     132 -35.7953
 
 
 
 E-fermi :   2.0549     XC(G=0): -10.0062     alpha+bet :-11.5698


 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -36.0583      2.00000
      2     -36.0582      2.00000
      3     -36.0168      2.00000
      4     -36.0163      2.00000
      5     -35.9949      2.00000
      6     -35.9947      2.00000
      7     -35.9871      2.00000
      8     -35.9869      2.00000
      9     -35.9567      2.00000
     10     -35.9567      2.00000
     11     -35.9152      2.00000
     12     -35.9149      2.00000
     13     -35.8241      2.00000
     14     -35.8236      2.00000
     15     -35.7787      2.00000
     16     -35.7786      2.00000
     17     -35.7559      2.00000
     18     -35.7559      2.00000
     19     -35.7445      2.00000
     20     -35.7444      2.00000
     21     -35.7428      2.00000
     22     -35.7427      2.00000
     23     -35.7348      2.00000
     24     -35.7347      2.00000
     25     -35.7277      2.00000
     26     -35.7272      2.00000
     27     -35.7136      2.00000
     28     -35.7125      2.00000
     29     -35.7119      2.00000
     30     -35.7104      2.00000
     31     -18.3188      2.00000
     32     -18.3004      2.00000
     33     -18.2958      2.00000
     34     -18.2792      2.00000
     35     -18.2698      2.00000
     36     -18.2594      2.00000
     37     -18.2588      2.00000
     38     -18.2464      2.00000
     39     -18.2461      2.00000
     40     -18.2237      2.00000
     41     -18.2218      2.00000
     42     -18.1739      2.00000
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    260      -2.4332      2.00000
    261      -2.4240      2.00000
    262      -2.4191      2.00000
    263      -2.4145      2.00000
    264      -2.3729      2.00000
    265      -2.3711      2.00000
    266      -2.3451      2.00000
    267      -2.3447      2.00000
    268      -2.3344      2.00000
    269      -2.3324      2.00000
    270      -2.3215      2.00000
    271      -2.2821      2.00000
    272      -2.2754      2.00000
    273      -2.2082      2.00000
    274      -2.1476      2.00000
    275      -1.8715      2.00000
    276      -1.7347      2.00000
    277      -1.0627      2.00000
    278      -1.0011      2.00000
    279      -0.9933      2.00000
    280      -0.9806      2.00000
    281      -0.9804      2.00000
    282      -0.9732      2.00000
    283      -0.9530      2.00000
    284      -0.8403      2.00000
    285      -0.8363      2.00000
    286      -0.8158      2.00000
    287      -0.8007      2.00000
    288      -0.7969      2.00000
    289      -0.7773      2.00000
    290      -0.7742      2.00000
    291      -0.7514      2.00000
    292      -0.6843      2.00000
    293      -0.6765      2.00000
    294      -0.6167      2.00000
    295      -0.6143      2.00000
    296      -0.5936      2.00000
    297      -0.5804      2.00000
    298      -0.5758      2.00000
    299      -0.5634      2.00000
    300      -0.5517      2.00000
    301      -0.5490      2.00000
    302      -0.5379      2.00000
    303      -0.5266      2.00000
    304      -0.4894      2.00000
    305      -0.4849      2.00000
    306      -0.4833      2.00000
    307      -0.4739      2.00000
    308      -0.4662      2.00000
    309      -0.4587      2.00000
    310      -0.4547      2.00000
    311      -0.4318      2.00000
    312      -0.4239      2.00000
    313      -0.4164      2.00000
    314      -0.3996      2.00000
    315      -0.3961      2.00000
    316      -0.3496      2.00000
    317      -0.3452      2.00000
    318      -0.3353      2.00000
    319      -0.3201      2.00000
    320      -0.3148      2.00000
    321      -0.3080      2.00000
    322      -0.2954      2.00000
    323      -0.2813      2.00000
    324      -0.2529      2.00000
    325      -0.2492      2.00000
    326      -0.2437      2.00000
    327      -0.2087      2.00000
    328      -0.1988      2.00000
    329      -0.1937      2.00000
    330      -0.1556      2.00000
    331      -0.1045      2.00000
    332      -0.0932      2.00000
    333      -0.0483      2.00000
    334      -0.0467      2.00000
    335      -0.0434      2.00000
    336      -0.0318      2.00000
    337       0.0254      2.00000
    338       0.0465      2.00000
    339       0.0632      2.00000
    340       0.0934      2.00000
    341       0.1120      2.00000
    342       0.1165      2.00000
    343       0.1520      2.00000
    344       0.1529      2.00000
    345       0.1632      2.00000
    346       0.1681      2.00000
    347       0.1719      2.00000
    348       0.1863      2.00000
    349       0.2077      2.00000
    350       0.2217      2.00000
    351       0.2242      2.00000
    352       0.2316      2.00000
    353       0.2738      2.00000
    354       0.3069      2.00000
    355       0.3130      2.00000
    356       0.3373      2.00000
    357       0.3380      2.00000
    358       0.4189      2.00000
    359       0.4354      2.00000
    360       0.4535      2.00000
    361       0.4740      2.00000
    362       0.4972      2.00000
    363       0.5035      2.00000
    364       0.5087      2.00000
    365       0.5192      2.00000
    366       0.5619      2.00000
    367       0.8378      2.00000
    368       0.8778      2.00000
    369       0.9176      2.00000
    370       0.9270      2.00000
    371       0.9373      2.00000
    372       0.9589      2.00000
    373       0.9917      2.00000
    374       1.0365      2.00000
    375       1.0661      2.00000
    376       1.0693      2.00000
    377       1.0925      2.00000
    378       1.1020      2.00000
    379       1.1390      2.00000
    380       1.1476      2.00000
    381       1.1557      2.00000
    382       1.1650      2.00000
    383       1.1752      2.00000
    384       1.1849      2.00000
    385       1.1923      2.00000
    386       1.2152      2.00000
    387       1.2304      2.00000
    388       1.2321      2.00000
    389       1.2386      2.00000
    390       1.2433      2.00000
    391       1.2572      2.00000
    392       1.2710      2.00000
    393       1.2938      2.00000
    394       1.2963      2.00000
    395       1.3131      2.00000
    396       1.3161      2.00000
    397       1.3319      2.00000
    398       1.3431      2.00000
    399       1.3476      2.00000
    400       1.3654      2.00000
    401       1.3720      2.00000
    402       1.3880      2.00000
    403       1.4057      2.00000
    404       1.4141      2.00000
    405       1.4342      2.00000
    406       1.4424      2.00000
    407       1.4718      2.00000
    408       1.4758      2.00000
    409       1.4830      2.00000
    410       1.4831      2.00000
    411       1.5069      2.00000
    412       1.5198      2.00000
    413       1.5463      2.00000
    414       1.5518      2.00000
    415       1.5525      2.00000
    416       1.5684      2.00000
    417       1.5689      2.00000
    418       1.5859      2.00000
    419       1.5956      2.00000
    420       1.6028      2.00000
    421       1.6108      2.00000
    422       1.6314      2.00000
    423       1.6364      2.00000
    424       1.6628      2.00000
    425       1.6651      2.00000
    426       1.7394      2.00000
    427       1.7694      2.00000
    428       1.7839      2.00000
    429       1.7978      2.00000
    430       1.7989      2.00000
    431       1.8041      2.00000
    432       1.8166      2.00000
    433       7.6484      0.00000
    434       8.1099      0.00000
    435       8.1495      0.00000
    436       8.1780      0.00000
    437       8.1900      0.00000
    438       8.4197      0.00000
    439       8.4405      0.00000
    440       8.4502      0.00000
    441       8.4684      0.00000
    442       8.4800      0.00000
    443       8.5222      0.00000
    444       8.5508      0.00000
    445       8.5550      0.00000
    446       8.6015      0.00000
    447       8.6324      0.00000
    448       8.6515      0.00000
    449       8.6640      0.00000
    450       8.7603      0.00000
    451       8.7742      0.00000
    452       8.7926      0.00000
    453       8.8250      0.00000
    454       8.8476      0.00000
    455       8.8714      0.00000
    456       8.8763      0.00000
    457       8.8938      0.00000
    458       8.9046      0.00000
    459       8.9238      0.00000
    460       8.9281      0.00000
    461       8.9382      0.00000
    462       8.9740      0.00000
    463       8.9753      0.00000
    464       8.9859      0.00000
    465       9.0237      0.00000
    466       9.0773      0.00000
    467       9.0782      0.00000
    468       9.0933      0.00000
    469       9.1256      0.00000
    470       9.1443      0.00000
    471       9.1457      0.00000
    472       9.1615      0.00000
    473       9.1656      0.00000
    474       9.1778      0.00000
    475       9.2165      0.00000
    476       9.2310      0.00000
    477       9.2324      0.00000
    478       9.2469      0.00000
    479       9.2581      0.00000
    480       9.2756      0.00000
    481       9.3013      0.00000
    482       9.3212      0.00000
    483       9.3243      0.00000
    484       9.3482      0.00000
    485       9.3553      0.00000
    486       9.3585      0.00000
    487       9.3679      0.00000
    488       9.3830      0.00000
    489       9.3920      0.00000
    490       9.4033      0.00000
    491       9.4054      0.00000
    492       9.4114      0.00000
    493       9.4312      0.00000
    494       9.4410      0.00000
    495       9.4412      0.00000
    496       9.4423      0.00000
    497       9.4621      0.00000
    498       9.4692      0.00000
    499       9.4815      0.00000
    500       9.4872      0.00000
    501       9.4890      0.00000
    502       9.5001      0.00000
    503       9.5132      0.00000
    504       9.5476      0.00000
    505       9.5581      0.00000
    506       9.5785      0.00000
    507       9.5840      0.00000
    508       9.6130      0.00000
    509       9.6394      0.00000
    510       9.6526      0.00000
    511       9.6733      0.00000
    512       9.6921      0.00000
    513       9.7069      0.00000
    514       9.7072      0.00000
    515       9.7385      0.00000
    516       9.7501      0.00000
    517       9.7563      0.00000
    518       9.7874      0.00000
    519       9.8124      0.00000
    520       9.8379      0.00000
    521       9.8402      0.00000
    522       9.8696      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
 12.377 -15.075   0.024  -0.065  -0.043  -0.030   0.082   0.055
-15.075  18.382  -0.031   0.083   0.055   0.039  -0.104  -0.070
  0.024  -0.031  -8.568   0.026   0.020  10.311  -0.035  -0.027
 -0.065   0.083   0.026  -8.643  -0.054  -0.035  10.411   0.072
 -0.043   0.055   0.020  -0.054  -8.600  -0.027   0.072  10.353
 -0.030   0.039  10.311  -0.035  -0.027 -12.257   0.048   0.037
  0.082  -0.104  -0.035  10.411   0.072   0.048 -12.392  -0.097
  0.055  -0.070  -0.027   0.072  10.353   0.037  -0.097 -12.314
 total augmentation occupancy for first ion, spin component:           1
  2.916   0.520  -0.090   0.246   0.167  -0.039   0.108   0.073
  0.520   0.137  -0.085   0.230   0.155  -0.021   0.060   0.040
 -0.090  -0.085   2.209  -0.038  -0.044   0.263  -0.037  -0.031
  0.246   0.230  -0.038   2.372   0.111  -0.037   0.375   0.080
  0.167   0.155  -0.044   0.111   2.262  -0.031   0.080   0.307
 -0.039  -0.021   0.263  -0.037  -0.031   0.036  -0.011  -0.009
  0.108   0.060  -0.037   0.375   0.080  -0.011   0.069   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    0.44: real time    0.44
    STRESS:  cpu time    1.33: real time    1.33
    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  3158.96112  3158.96112  3158.96112
  Ewald  -16829.22719-16860.09561-15853.70766    18.79736    22.39210   -57.24620
  Hartree  5623.34394  5606.62846  6059.20043     8.37342    11.49619   -11.73701
  E(xc)   -4053.13705 -4053.28022 -4048.54189     0.06052     0.00957    -0.26896
  Local   -2055.50066 -2013.73942 -3387.73995   -26.10430   -34.18628    51.79523
  n-local -2180.16475 -2181.07659 -2195.63145    -0.00016     0.43925     0.28937
  augment  1163.92388  1164.39687  1164.13242    -0.02706    -0.01528     1.06214
  Kinetic 15124.98213 15134.45591 15057.40900    -0.65564    -0.41397    16.69387
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total     -46.81859   -43.74949   -45.91798     0.44413    -0.27842     0.58844
  in kB     -45.78263   -42.78145   -44.90195     0.43430    -0.27226     0.57542
  external pressure =      -44.49 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
 -----------------------------------------------------------------------------------------------
   0.864E+02 -.350E+00 0.101E+03   -.104E+03 0.102E+02 -.127E+03   0.177E+02 -.990E+01 0.265E+02   -.105E-02 -.850E-06 -.270E-03
   0.840E+02 -.273E+01 0.917E+02   -.994E+02 0.140E+02 -.119E+03   0.153E+02 -.113E+02 0.277E+02   -.322E-03 0.251E-03 -.109E-03
   0.934E+02 0.590E+01 0.112E+03   -.111E+03 0.321E+01 -.139E+03   0.178E+02 -.911E+01 0.269E+02   -.676E-03 -.308E-03 0.347E-03
   -.934E+02 -.590E+01 -.112E+03   0.111E+03 -.321E+01 0.139E+03   -.178E+02 0.911E+01 -.269E+02   0.640E-03 0.229E-03 -.325E-03
   -.840E+02 0.273E+01 -.917E+02   0.994E+02 -.140E+02 0.119E+03   -.153E+02 0.113E+02 -.277E+02   0.293E-03 -.363E-03 0.126E-03
   -.864E+02 0.367E+00 -.101E+03   0.104E+03 -.103E+02 0.127E+03   -.177E+02 0.989E+01 -.265E+02   0.101E-02 -.471E-04 0.222E-03
   -.442E+02 0.737E+02 0.996E+02   0.440E+02 -.929E+02 -.127E+03   0.253E+00 0.193E+02 0.276E+02   -.554E-03 0.741E-03 0.787E-03
   -.403E+02 0.743E+02 0.931E+02   0.387E+02 -.935E+02 -.121E+03   0.164E+01 0.192E+02 0.276E+02   -.469E-04 0.571E-03 0.170E-04
   -.511E+02 0.777E+02 0.111E+03   0.522E+02 -.975E+02 -.138E+03   -.104E+01 0.198E+02 0.269E+02   -.338E-03 0.950E-04 0.393E-04
   0.511E+02 -.777E+02 -.111E+03   -.522E+02 0.975E+02 0.138E+03   0.104E+01 -.198E+02 -.269E+02   0.416E-03 -.106E-03 -.757E-04
   0.403E+02 -.743E+02 -.931E+02   -.387E+02 0.935E+02 0.121E+03   -.164E+01 -.192E+02 -.276E+02   0.115E-03 -.546E-03 -.730E-05
   0.442E+02 -.737E+02 -.996E+02   -.440E+02 0.929E+02 0.127E+03   -.255E+00 -.193E+02 -.276E+02   0.572E-03 -.708E-03 -.791E-03
   -.430E+02 -.767E+02 0.991E+02   0.603E+02 0.860E+02 -.127E+03   -.173E+02 -.933E+01 0.275E+02   0.240E-03 0.952E-05 -.704E-04
   -.430E+02 -.720E+02 0.929E+02   0.603E+02 0.798E+02 -.121E+03   -.172E+02 -.779E+01 0.278E+02   0.105E-03 -.330E-05 -.257E-03
   -.418E+02 -.847E+02 0.111E+03   0.587E+02 0.951E+02 -.138E+03   -.169E+02 -.104E+02 0.270E+02   -.223E-03 -.162E-03 0.423E-03
   0.418E+02 0.847E+02 -.111E+03   -.587E+02 -.951E+02 0.138E+03   0.169E+02 0.104E+02 -.270E+02   0.132E-03 0.217E-03 -.406E-03
   0.431E+02 0.720E+02 -.929E+02   -.603E+02 -.798E+02 0.121E+03   0.172E+02 0.779E+01 -.278E+02   -.118E-03 0.597E-04 0.270E-03
   0.430E+02 0.767E+02 -.991E+02   -.603E+02 -.860E+02 0.127E+03   0.173E+02 0.933E+01 -.275E+02   -.212E-03 0.643E-04 -.378E-04
   -.864E+02 -.168E+01 0.971E+02   0.103E+03 -.870E+01 -.125E+03   -.162E+02 0.104E+02 0.275E+02   -.372E-03 -.319E-03 -.306E-03
   -.104E+03 -.755E+01 0.106E+03   0.123E+03 -.109E+01 -.132E+03   -.185E+02 0.864E+01 0.265E+02   -.666E-03 -.333E-03 -.449E-04
   -.887E+02 -.454E+01 0.106E+03   0.104E+03 -.593E+01 -.134E+03   -.158E+02 0.105E+02 0.274E+02   -.230E-03 0.519E-04 -.147E-03
   0.887E+02 0.455E+01 -.106E+03   -.104E+03 0.592E+01 0.134E+03   0.158E+02 -.105E+02 -.274E+02   0.186E-03 -.900E-04 0.141E-03
   0.104E+03 0.755E+01 -.106E+03   -.123E+03 0.109E+01 0.132E+03   0.185E+02 -.864E+01 -.265E+02   0.609E-03 0.239E-03 0.196E-03
   0.864E+02 0.169E+01 -.972E+02   -.103E+03 0.869E+01 0.125E+03   0.162E+02 -.104E+02 -.275E+02   0.316E-03 0.237E-03 0.245E-03
   0.442E+02 -.762E+02 0.918E+02   -.429E+02 0.958E+02 -.119E+03   -.139E+01 -.195E+02 0.270E+02   -.634E-04 0.380E-03 0.435E-03
   0.590E+02 -.864E+02 0.105E+03   -.601E+02 0.106E+03 -.132E+03   0.109E+01 -.201E+02 0.268E+02   -.168E-03 0.834E-03 -.104E-03
   0.468E+02 -.784E+02 0.108E+03   -.475E+02 0.983E+02 -.135E+03   0.638E+00 -.200E+02 0.270E+02   0.373E-06 0.237E-03 0.666E-03
   -.469E+02 0.783E+02 -.108E+03   0.475E+02 -.983E+02 0.135E+03   -.638E+00 0.200E+02 -.270E+02   0.256E-04 -.202E-03 -.739E-03
   -.590E+02 0.864E+02 -.105E+03   0.601E+02 -.106E+03 0.132E+03   -.109E+01 0.201E+02 -.268E+02   0.249E-03 -.825E-03 0.249E-03
   -.442E+02 0.762E+02 -.918E+02   0.429E+02 -.958E+02 0.119E+03   0.139E+01 0.195E+02 -.270E+02   0.130E-03 -.374E-03 -.491E-03
   0.441E+02 0.765E+02 0.900E+02   -.616E+02 -.854E+02 -.117E+03   0.175E+02 0.895E+01 0.268E+02   0.339E-03 -.136E-03 0.257E-03
   0.454E+02 0.951E+02 0.105E+03   -.623E+02 -.107E+03 -.132E+03   0.169E+02 0.115E+02 0.264E+02   0.458E-03 0.341E-04 0.278E-03
   0.414E+02 0.808E+02 0.108E+03   -.580E+02 -.917E+02 -.135E+03   0.165E+02 0.109E+02 0.270E+02   0.297E-03 0.751E-04 0.390E-03
   -.414E+02 -.808E+02 -.108E+03   0.579E+02 0.917E+02 0.135E+03   -.165E+02 -.109E+02 -.270E+02   -.327E-03 -.372E-04 -.428E-03
   -.454E+02 -.951E+02 -.105E+03   0.623E+02 0.107E+03 0.132E+03   -.169E+02 -.115E+02 -.264E+02   -.517E-03 -.322E-05 -.168E-03
   -.441E+02 -.765E+02 -.900E+02   0.616E+02 0.854E+02 0.117E+03   -.176E+02 -.895E+01 -.268E+02   -.371E-03 0.206E-03 -.294E-03
   -.603E+02 -.288E+02 -.443E+01   0.856E+02 0.487E+02 0.471E+01   -.253E+02 -.199E+02 -.277E+00   -.473E-05 -.149E-03 -.623E-04
   -.645E+02 -.210E+02 -.683E+01   0.903E+02 0.398E+02 0.648E+01   -.258E+02 -.188E+02 0.349E+00   -.105E-03 0.167E-04 -.108E-03
   -.641E+02 -.282E+02 0.394E+01   0.900E+02 0.478E+02 -.336E+01   -.259E+02 -.196E+02 -.580E+00   -.237E-03 -.157E-03 0.162E-03
   0.641E+02 0.282E+02 -.394E+01   -.900E+02 -.478E+02 0.336E+01   0.259E+02 0.196E+02 0.579E+00   0.266E-03 0.200E-03 -.214E-03
   0.645E+02 0.210E+02 0.684E+01   -.903E+02 -.398E+02 -.649E+01   0.258E+02 0.188E+02 -.349E+00   0.176E-03 0.682E-04 0.197E-03
   0.603E+02 0.288E+02 0.443E+01   -.856E+02 -.487E+02 -.470E+01   0.253E+02 0.199E+02 0.276E+00   0.277E-04 0.212E-03 0.243E-04
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 -----------------------------------------------------------------------------------------------
   0.451E-01 0.201E-03 0.163E-01   0.207E-12 0.516E-12 0.298E-12   -.459E-01 -.512E-03 -.180E-01   0.654E-04 0.844E-04 -.934E-04
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      2.81927      0.69323      0.50292        -0.011106     -0.001401     -0.000478
      2.95367      0.74594      7.35495        -0.007613      0.004728      0.004346
      2.81714      0.67217     14.31909        -0.008519     -0.006913      0.003202
      1.96031      7.60014      6.41555         0.008374      0.006437     -0.003027
      1.82395      7.52653     13.37958         0.007932     -0.005182     -0.004085
      1.95842      7.57939     20.23157         0.011243      0.001273      0.000815
      7.50962      2.14666      0.45900        -0.013279      0.005873      0.009004
      7.44198      2.17279      7.36721        -0.003577      0.008208     -0.003225
      7.55976      2.12605     14.31496        -0.006540     -0.003698     -0.001942
     -2.78227      6.14646      6.41958         0.007123      0.003869      0.002031
     -2.66435      6.09970     13.36733         0.003344     -0.008001      0.003156
     -2.73215      6.12574     20.27560         0.012908     -0.005422     -0.008540
      3.94894      5.40990      0.44964        -0.002109     -0.009499      0.003979
      3.94431      5.34456      7.36034         0.001171     -0.002348     -0.000406
      3.94126      5.44994     14.29450         0.003805     -0.002859      0.004440
      0.83631      2.82247      6.44002        -0.004365      0.003190     -0.004260
      0.83331      2.92779     13.37422        -0.001408      0.002294      0.000742
      0.82841      2.86244     20.28488         0.002528      0.009661     -0.003786
      1.86912      7.55301      3.91054        -0.005797     -0.012267     -0.001723
      1.98559      7.62373     10.88556        -0.008765     -0.002018     -0.003755
      1.84839      7.53767     17.72853         0.001646      0.005602     -0.001188
      2.92895      0.73468      3.00599        -0.001725     -0.006002      0.000944
      2.79198      0.64868      9.84896         0.008403      0.002057      0.003765
      2.90847      0.71942     16.82410         0.005529      0.011680      0.001679
     -2.68170      6.11493      3.92157        -0.004212      0.000825      0.007809
     -2.78101      6.16678     10.86847        -0.003655      0.013223      0.002330
     -2.77315      6.17648     17.77009        -0.009199      0.004506      0.008197
      7.55053      2.09606      2.96452         0.009151     -0.004076     -0.008343
      7.55872      2.10562      9.86604         0.003573     -0.013193     -0.002369
      7.45921      2.15749     16.81295         0.004513     -0.000649     -0.007695
      0.82547      2.88763      3.93962         0.000913     -0.002113      0.003531
      0.82299      2.75004     10.87894         0.006102      0.001372     -0.000247
      0.83603      2.77396     17.78270        -0.000523      0.004301      0.003591
      3.94149      5.49833      2.95183        -0.000032     -0.004397     -0.003630
      3.95459      5.52242      9.85561        -0.006082     -0.001559      0.000139
      3.95203      5.38477     16.79489        -0.001170      0.001988     -0.003668
     -0.85471      4.03170      1.73689        -0.005614      0.007864      0.002652
     -0.84023      4.02098      8.62866        -0.001246      0.003885      0.000476
     -0.84741      4.03936     15.57793        -0.003690      0.003442      0.001584
      5.62503      4.23303      5.15667         0.004415     -0.002671     -0.001752
      5.61785      4.25147     12.10591         0.002344     -0.002944     -0.000738
      5.63203      4.24079     18.99768         0.006848     -0.006689     -0.002617
      1.70407      5.50910      1.70637         0.000656      0.016590      0.001438
      1.71290      5.53724      8.63016        -0.004410      0.004801     -0.007084
      1.70703      5.50360     15.54952        -0.003490      0.012208     -0.003119
      3.07051      2.76881      5.18500         0.002821     -0.011835      0.002983
      3.06473      2.73510     12.10439         0.003071     -0.004482      0.006881
      3.07340      2.76341     19.02818        -0.002203     -0.016042     -0.000965
     -0.88286      6.98806      1.73694         0.002744     -0.008506     -0.001282
     -0.87123      6.98306      8.61224        -0.000905      0.003054      0.005474
     -0.85582      6.99686     15.55820         0.002320     -0.004343     -0.002602
      5.63349      1.27559      5.17643        -0.002493      0.003602      0.002413
      5.64887      1.28940     12.12234         0.001169     -0.004313     -0.005987
      5.66031      1.28442     18.99752        -0.002263      0.006991      0.001661
      5.03291      1.01041      1.66951         0.001851      0.006378      0.009815
      5.02940      1.01565      8.72534         0.002842      0.000578     -0.003696
      5.01375      1.04284     15.50589         0.003777     -0.001294     -0.005293
     -0.23626      7.22965      5.22863        -0.003599      0.001032      0.005014
     -0.25180      7.25683     12.00925        -0.003288     -0.001322      0.003567
     -0.25541      7.26204     19.06528        -0.002299     -0.006666     -0.010131
      6.14395      3.80276      1.76019         0.008360      0.006476      0.001101
      6.15092      3.85024      8.70502         0.005267     -0.001265      0.000033
      6.14643      3.84209     15.51035         0.003189     -0.000681      0.008687
     -1.36886      4.43042      5.22427        -0.002495      0.000791     -0.008823
     -1.37326      4.42220     12.02963        -0.004960      0.001134     -0.000304
     -1.36660      4.46971     18.97426        -0.007479     -0.006715     -0.000908
      3.17556      3.41393      1.75542         0.017885     -0.007028      0.004308
      3.14472      3.40760      8.72982         0.003783      0.000904     -0.000879
      3.15304      3.38932     15.51660         0.009925      0.000383      0.002480
      1.62450      4.88308      5.21786        -0.010271      0.000048     -0.002458
      1.63292      4.86477     12.00476        -0.003997     -0.000020      0.001093
      1.60174      4.85845     18.97912        -0.017975      0.007424     -0.004144
      0.05618      0.00660      1.61307         0.009141     -0.013713      0.000076
      0.00079      0.00230      8.26591        -0.005678      0.002545      0.001776
     -4.79047      8.26748     15.79450        -0.001532     -0.000011     -0.002040
      0.01578      0.00491      4.94012         0.001620      0.000122      0.002029
     -4.77530      8.27012     12.46856         0.005376     -0.002581     -0.001659
     -0.05510     -0.00664     19.12153        -0.008822      0.013663      0.000002
      1.20851      2.13642      1.77873        -0.006522      0.009695     -0.003177
      1.18659      2.04280      8.65049         0.002134     -0.001914     -0.001690
      1.18352      2.07327     15.54520         0.000509     -0.005078      0.007887
      3.59397      6.19912      5.18935        -0.000163      0.005036     -0.007727
      3.59103      6.22965     12.08402        -0.002164      0.001734      0.001857
      3.56895      6.13572     18.95579         0.006458     -0.009930      0.002864
      7.18977     -0.01088      1.72687         0.006919      0.005878     -0.014857
      7.19150      0.00412      8.64836         0.002151     -0.001974     -0.000163
      7.14342      0.00577     15.53922         0.001506     -0.000773      0.001245
      2.41017     -0.00576      5.19534        -0.001665      0.001251     -0.001203
     -2.41389      8.26831     12.08620        -0.002295      0.002168      0.000204
      2.36363      0.01092     19.00784        -0.006861     -0.005899      0.014666
     -3.56005      6.14948      1.76025        -0.006224     -0.000571      0.006731
      5.95457      6.22911      8.64411         0.002479     -0.001049     -0.003318
     -3.58121      6.20314     15.53680         0.005138     -0.000012      0.003315
     -1.19342      2.06938      5.19776        -0.005446     -0.000387     -0.003289
     -1.17696      2.04330     12.09042        -0.002701      0.001202      0.003542
     -1.21475      2.12309     18.97432         0.006144      0.000512     -0.007245
      0.00617      5.50173      6.92819        -0.001430      0.001835     -0.001063
      0.00514      5.51203     13.81193        -0.003514     -0.002607      0.000760
     -0.01427      5.50695      0.01218        -0.007670     -0.008523      0.000679
      4.77247      2.76040      6.92265         0.003398      0.002597     -0.000873
      4.77148      2.77076     13.80630         0.001530     -0.001859      0.001632
      4.79161      2.76539     20.72247         0.007617      0.008577     -0.001385
      4.76150      2.70830      3.47201         0.006393      0.001242     -0.010759
      4.78941      2.75920     10.40393        -0.005901     -0.009919     -0.000175
      4.77541      2.74578     17.27296         0.004762      0.004881      0.004199
      0.00202      5.52668      3.46158        -0.004668     -0.005069     -0.004291
     -0.01179      5.51320     10.33063         0.005880      0.010092      0.000372
      0.01604      5.56425     17.26252        -0.006479     -0.001424      0.011304
      3.66919      0.24870      1.72668        -0.000153      0.001425     -0.005739
      3.67392      0.24420      8.63609         0.002311      0.001644      0.000333
      3.66539      0.25306     15.55086         0.002448     -0.001527     -0.000326
      1.11214      8.01934      5.18374        -0.002168      0.003748      0.000580
      1.10368      8.02822     12.09844        -0.002485      0.000355     -0.000340
      1.10829      8.02374     19.00788        -0.000060      0.000376      0.005982
      7.50763      3.03822      1.72993        -0.001008      0.003137      0.002703
      7.49618      3.05860      8.64085         0.002522     -0.002971      0.005332
      7.50113      3.06436     15.55170        -0.000260     -0.000527     -0.004621
     -2.72355      5.20813      5.18287        -0.001564     -0.000950      0.004624
     -2.71851      5.21387     12.09371        -0.003971      0.001918     -0.005305
     -2.73025      5.23426     19.00462        -0.000207     -0.004385     -0.002958
      3.16032      4.97669      1.71495        -0.003235     -0.004924      0.000563
      3.15594      4.96768      8.64371        -0.002619      0.001118     -0.001484
      3.15250      4.95106     15.53618        -0.005090     -0.000272     -0.000551
      1.62500      3.32136      5.19831         0.007454     -0.000729      0.000614
      1.62166      3.30471     12.09087         0.004353     -0.001635      0.000932
      1.61706      3.29569     19.01960         0.005100      0.004284     -0.000798
      0.03924      0.01161      3.96040         0.003389     -0.004553     -0.002654
     -4.77012      8.26886     13.44663        -0.004487     -0.000154      0.001178
      9.10483     -0.03448     20.01710         0.009868     -0.004397      0.005607
      0.44695      0.03438      0.71686        -0.009859      0.004341     -0.005685
      9.54772      0.00355      7.28783         0.004533      0.000148     -0.000987
     -4.81404      8.26084     16.77422        -0.003397      0.004533      0.002565
 -----------------------------------------------------------------------------------
    total drift:                               -0.000765     -0.000227     -0.001774


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -934.62711489 eV

  energy  without entropy=     -934.62711489  energy(sigma->0) =     -934.62711489
 
 d Force = 0.1698467E-03[ 0.152E-03, 0.187E-03]  d Energy = 0.1734275E-03-0.358E-05
 d Force =-0.2751306E-02[-0.281E-02,-0.269E-02]  d Ewald  =-0.2751907E-02 0.601E-06


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.04: real time    0.04


--------------------------------------------------------------------------------------------------------


 stress matrix after NEB project (eV)
    -46.81859      0.44413      0.58844
      0.44413    -43.74949     -0.27842
      0.58844     -0.27842    -45.91798
  FORCES: max atom, RMS     0.019884    0.009172
  FORCE total and by dimension    0.105377    0.017975
  Stress total and by dimension   78.839714   46.818586
 Conjugate gradient step on ions:
 trial-energy change:   -0.000173  1 .order   -0.000170   -0.000187   -0.000152
  (g-gl).g = 0.230E-03      g.g   = 0.289E-03  gl.gl    = 0.882E-03
 g(Force)  = 0.289E-03   g(Stress)= 0.000E+00 ortho     = 0.479E-06
 gamma     =   0.26045
 trial     =   0.64825
 opt step  =   2.59299  (harmonic =   3.46332) maximal distance =0.00146843
 next E    =  -934.627442   (d E  =  -0.00050)


--------------------------------------------------------------------------------------------------------


    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   :      61322.27 KBytes
  max/ min on nodes  :       5747.63       4784.35

    ORTHCH:  cpu time    0.25: real time    0.25
     LOOP+:  cpu time    9.14: real time    9.25


----------------------------------------- Iteration   58(   1)  ---------------------------------------


    POTLOK:  cpu time    0.03: real time    0.03
    SETDIJ:  cpu time    0.01: real time    0.01
     EDDAV:  cpu time    1.74: real time    1.74
       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    1.82: real time    1.83

 eigenvalue-minimisations  :  4176
 total energy-change (2. order) : 0.3073478E-03  (-0.2751887E-01)
 number of electron     864.0000022 magnetization 
 augmentation part      122.8604278 magnetization 

 Broyden mixing:
  rms(total) = 0.13140E-01    rms(broyden)= 0.13096E-01
  rms(prec ) = 0.13332E-01
  weight for this iteration     100.00

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      3158.96111844
  Ewald energy   TEWEN  =    -49542.55253726
  -Hartree energ DENC   =    -17289.18570569
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      3631.58822898
  PAW double counting   =    101754.66914922  -101750.92075102
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -8039.87259451
  atomic energy  EATOM  =     67142.68628395
  ---------------------------------------------------
  free energy    TOTEN  =      -934.62680790 eV

  energy without entropy =     -934.62680790  energy(sigma->0) =     -934.62680790


--------------------------------------------------------------------------------------------------------




----------------------------------------- Iteration   58(   2)  ---------------------------------------


    POTLOK:  cpu time    0.03: real time    0.03
    SETDIJ:  cpu time    0.01: real time    0.01
    EDDIAG:  cpu time    0.34: real time    0.34
  RMM-DIIS:  cpu time    0.72: real time    0.73
    ORTHCH:  cpu time    0.12: real time    0.12
       DOS:  cpu time    0.00: real time    0.00
    CHARGE:  cpu time    0.04: real time    0.04
    MIXING:  cpu time    0.00: real time    0.00
    --------------------------------------------
      LOOP:  cpu time    1.27: real time    1.28

 eigenvalue-minimisations  :  4176
 total energy-change (2. order) :-0.6736438E-03  (-0.7689024E-03)
 number of electron     864.0000022 magnetization 
 augmentation part      122.8603746 magnetization 

 Broyden mixing:
  rms(total) = 0.48212E-02    rms(broyden)= 0.48041E-02
  rms(prec ) = 0.50485E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.0015
  1.0015

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      3158.96111844
  Ewald energy   TEWEN  =    -49542.55253726
  -Hartree energ DENC   =    -17289.19670171
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      3631.58862868
  PAW double counting   =    101754.95136800  -101751.20306327
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -8039.86257837
  atomic energy  EATOM  =     67142.68628395
  ---------------------------------------------------
  free energy    TOTEN  =      -934.62748154 eV

  energy without entropy =     -934.62748154  energy(sigma->0) =     -934.62748154


--------------------------------------------------------------------------------------------------------




----------------------------------------- Iteration   58(   3)  ---------------------------------------


    POTLOK:  cpu time    0.03: real time    0.03
    SETDIJ:  cpu time    0.01: real time    0.01
    EDDIAG:  cpu time    0.34: real time    0.34
  RMM-DIIS:  cpu time    0.90: real time    0.91
    ORTHCH:  cpu time    0.12: real time    0.12
       DOS:  cpu time    0.00: real time    0.00
    CHARGE:  cpu time    0.04: real time    0.04
    MIXING:  cpu time    0.00: real time    0.00
    --------------------------------------------
      LOOP:  cpu time    1.45: real time    1.46

 eigenvalue-minimisations  :  5063
 total energy-change (2. order) : 0.5625165E-04  (-0.2548338E-04)
 number of electron     864.0000022 magnetization 
 augmentation part      122.8603724 magnetization 

 Broyden mixing:
  rms(total) = 0.29184E-02    rms(broyden)= 0.29159E-02
  rms(prec ) = 0.30684E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.6146
  1.0420  2.1873

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      3158.96111844
  Ewald energy   TEWEN  =    -49542.55253726
  -Hartree energ DENC   =    -17289.19694234
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      3631.58844440
  PAW double counting   =    101754.82857411  -101751.08034473
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -8039.86202186
  atomic energy  EATOM  =     67142.68628395
  ---------------------------------------------------
  free energy    TOTEN  =      -934.62742529 eV

  energy without entropy =     -934.62742529  energy(sigma->0) =     -934.62742529


--------------------------------------------------------------------------------------------------------




----------------------------------------- Iteration   58(   4)  ---------------------------------------


    POTLOK:  cpu time    0.03: real time    0.03
    SETDIJ:  cpu time    0.01: real time    0.01
    EDDIAG:  cpu time    0.34: real time    0.34
  RMM-DIIS:  cpu time    0.80: real time    0.80
    ORTHCH:  cpu time    0.12: real time    0.12
       DOS:  cpu time    0.00: real time    0.00
    CHARGE:  cpu time    0.04: real time    0.04
    MIXING:  cpu time    0.00: real time    0.00
    --------------------------------------------
      LOOP:  cpu time    1.34: real time    1.35

 eigenvalue-minimisations  :  4493
 total energy-change (2. order) : 0.1286741E-04  (-0.1224700E-04)
 number of electron     864.0000022 magnetization 
 augmentation part      122.8603924 magnetization 

 Broyden mixing:
  rms(total) = 0.87662E-03    rms(broyden)= 0.87539E-03
  rms(prec ) = 0.92533E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.3563
  2.1539  0.9575  0.9575

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      3158.96111844
  Ewald energy   TEWEN  =    -49542.55253726
  -Hartree energ DENC   =    -17289.20238044
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      3631.58859921
  PAW double counting   =    101754.64572304  -101750.89746810
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -8039.85675126
  atomic energy  EATOM  =     67142.68628395
  ---------------------------------------------------
  free energy    TOTEN  =      -934.62741243 eV

  energy without entropy =     -934.62741243  energy(sigma->0) =     -934.62741243


--------------------------------------------------------------------------------------------------------




----------------------------------------- Iteration   58(   5)  ---------------------------------------


    POTLOK:  cpu time    0.03: real time    0.03
    SETDIJ:  cpu time    0.01: real time    0.01
    EDDIAG:  cpu time    0.34: real time    0.34
  RMM-DIIS:  cpu time    0.94: real time    0.94
    ORTHCH:  cpu time    0.12: real time    0.12
       DOS:  cpu time    0.00: real time    0.00
    CHARGE:  cpu time    0.05: real time    0.05
    MIXING:  cpu time    0.00: real time    0.00
    --------------------------------------------
      LOOP:  cpu time    1.48: real time    1.49

 eigenvalue-minimisations  :  5136
 total energy-change (2. order) : 0.1983281E-05  (-0.1096185E-05)
 number of electron     864.0000022 magnetization 
 augmentation part      122.8603788 magnetization 

 Broyden mixing:
  rms(total) = 0.44407E-03    rms(broyden)= 0.44396E-03
  rms(prec ) = 0.46454E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.4155
  2.2684  0.9128  1.2404  1.2404

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      3158.96111844
  Ewald energy   TEWEN  =    -49542.55253726
  -Hartree energ DENC   =    -17289.20385889
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      3631.58872943
  PAW double counting   =    101754.66593983  -101750.91768751
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -8039.85539843
  atomic energy  EATOM  =     67142.68628395
  ---------------------------------------------------
  free energy    TOTEN  =      -934.62741044 eV

  energy without entropy =     -934.62741044  energy(sigma->0) =     -934.62741044


--------------------------------------------------------------------------------------------------------




----------------------------------------- Iteration   58(   6)  ---------------------------------------


    POTLOK:  cpu time    0.03: real time    0.03
    SETDIJ:  cpu time    0.01: real time    0.01
    EDDIAG:  cpu time    0.34: real time    0.34
  RMM-DIIS:  cpu time    0.71: real time    0.71
    ORTHCH:  cpu time    0.12: real time    0.12
       DOS:  cpu time    0.00: real time    0.00
    --------------------------------------------
      LOOP:  cpu time    1.20: real time    1.21

 eigenvalue-minimisations  :  3647
 total energy-change (2. order) :-0.2852612E-06  (-0.6218448E-06)
 number of electron     864.0000022 magnetization 
 augmentation part      122.8603788 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      3158.96111844
  Ewald energy   TEWEN  =    -49542.55253726
  -Hartree energ DENC   =    -17289.20476280
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      3631.58881951
  PAW double counting   =    101754.69129347  -101750.94298424
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -8039.85464178
  atomic energy  EATOM  =     67142.68628395
  ---------------------------------------------------
  free energy    TOTEN  =      -934.62741073 eV

  energy without entropy =     -934.62741073  energy(sigma->0) =     -934.62741073


--------------------------------------------------------------------------------------------------------




 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 -71.5113       2 -71.4711       3 -71.4835       4 -71.4832       5 -71.4719
       6 -71.5116       7 -71.4997       8 -71.4703       9 -71.4837      10 -71.4843
      11 -71.4708      12 -71.5000      13 -71.4888      14 -71.4534      15 -71.5106
      16 -71.5105      17 -71.4544      18 -71.4893      19 -71.4699      20 -71.4868
      21 -71.5114      22 -71.5107      23 -71.4866      24 -71.4698      25 -71.4885
      26 -71.4948      27 -71.5279      28 -71.5273      29 -71.4947      30 -71.4882
      31 -71.5125      32 -71.4890      33 -71.5097      34 -71.5094      35 -71.4889
      36 -71.5121      37 -71.7435      38 -71.7422      39 -71.6876      40 -71.6867
      41 -71.7413      42 -71.7430      43 -71.7342      44 -71.7312      45 -71.7115
      46 -71.7100      47 -71.7303      48 -71.7333      49 -71.7153      50 -71.7306
      51 -71.7083      52 -71.7071      53 -71.7294      54 -71.7141      55 -71.6965
      56 -71.6984      57 -71.6915      58 -71.6925      59 -71.6995      60 -71.6967
      61 -71.7488      62 -71.6968      63 -71.6909      64 -71.6911      65 -71.6978
      66 -71.7491      67 -71.7390      68 -71.6899      69 -71.6984      70 -71.6989
      71 -71.6906      72 -71.7395      73 -71.3102      74 -71.0903      75 -71.1495
      76 -71.1495      77 -71.0907      78 -71.3105      79 -44.6517      80 -44.5888
      81 -44.6214      82 -44.6212      83 -44.5889      84 -44.6517      85 -44.7028
      86 -44.6045      87 -44.6100      88 -44.6097      89 -44.6046      90 -44.7034
      91 -44.6149      92 -44.5874      93 -44.6340      94 -44.6336      95 -44.5875
      96 -44.6148      97 -44.7926      98 -44.9516      99 -44.8806     100 -44.9504
     101 -44.7918     102 -44.8799     103 -44.8402     104 -44.8651     105 -44.8992
     106 -44.9000     107 -44.8662     108 -44.8410     109 -86.5595     110 -86.5435
     111 -86.5354     112 -86.5353     113 -86.5437     114 -86.5595     115 -86.5749
     116 -86.5460     117 -86.5326     118 -86.5326     119 -86.5462     120 -86.5751
     121 -86.5636     122 -86.5395     123 -86.5500     124 -86.5499     125 -86.5397
     126 -86.5636     127 -35.7988     128 -35.7680     129 -36.1962     130 -36.1967
     131 -35.7682     132 -35.7997
 
 
 
 E-fermi :   2.0549     XC(G=0): -10.0062     alpha+bet :-11.5698


 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -36.0584      2.00000
      2     -36.0572      2.00000
      3     -36.0155      2.00000
      4     -36.0147      2.00000
      5     -35.9951      2.00000
      6     -35.9944      2.00000
      7     -35.9876      2.00000
      8     -35.9865      2.00000
      9     -35.9582      2.00000
     10     -35.9575      2.00000
     11     -35.9151      2.00000
     12     -35.9142      2.00000
     13     -35.8223      2.00000
     14     -35.8218      2.00000
     15     -35.7800      2.00000
     16     -35.7799      2.00000
     17     -35.7569      2.00000
     18     -35.7565      2.00000
     19     -35.7451      2.00000
     20     -35.7450      2.00000
     21     -35.7434      2.00000
     22     -35.7433      2.00000
     23     -35.7348      2.00000
     24     -35.7345      2.00000
     25     -35.7275      2.00000
     26     -35.7270      2.00000
     27     -35.7135      2.00000
     28     -35.7128      2.00000
     29     -35.7109      2.00000
     30     -35.7098      2.00000
     31     -18.3192      2.00000
     32     -18.3003      2.00000
     33     -18.2959      2.00000
     34     -18.2799      2.00000
     35     -18.2701      2.00000
     36     -18.2597      2.00000
     37     -18.2583      2.00000
     38     -18.2462      2.00000
     39     -18.2459      2.00000
     40     -18.2231      2.00000
     41     -18.2220      2.00000
     42     -18.1738      2.00000
     43     -18.1671      2.00000
     44     -18.1564      2.00000
     45     -18.1519      2.00000
     46     -18.1491      2.00000
     47     -18.0731      2.00000
     48     -18.0639      2.00000
     49     -17.5647      2.00000
     50     -17.4514      2.00000
     51     -17.4445      2.00000
     52     -17.2999      2.00000
     53     -17.2922      2.00000
     54     -17.2748      2.00000
     55     -17.2451      2.00000
     56     -17.2416      2.00000
     57     -17.2357      2.00000
     58     -17.2350      2.00000
     59     -17.2286      2.00000
     60     -17.2284      2.00000
     61     -17.2097      2.00000
     62     -17.1838      2.00000
     63     -17.1826      2.00000
     64     -17.1803      2.00000
     65     -17.1799      2.00000
     66     -17.1733      2.00000
     67     -17.1611      2.00000
     68     -17.1486      2.00000
     69     -17.1303      2.00000
     70     -17.1127      2.00000
     71     -17.1077      2.00000
     72     -17.1044      2.00000
     73     -17.0871      2.00000
     74     -17.0853      2.00000
     75     -17.0811      2.00000
     76     -17.0790      2.00000
     77     -17.0770      2.00000
     78     -17.0722      2.00000
     79     -17.0720      2.00000
     80     -17.0542      2.00000
     81     -17.0522      2.00000
     82     -17.0452      2.00000
     83     -17.0447      2.00000
     84     -17.0391      2.00000
     85     -17.0389      2.00000
     86     -17.0287      2.00000
     87     -17.0269      2.00000
     88     -17.0050      2.00000
     89     -16.9930      2.00000
     90     -16.9620      2.00000
     91     -16.9615      2.00000
     92     -16.9511      2.00000
     93     -16.9345      2.00000
     94     -16.9289      2.00000
     95     -16.9222      2.00000
     96     -16.9202      2.00000
     97     -16.9103      2.00000
     98     -16.8968      2.00000
     99     -16.8929      2.00000
    100     -16.8885      2.00000
    101     -16.8881      2.00000
    102     -16.8825      2.00000
    103     -16.8804      2.00000
    104     -16.8775      2.00000
    105     -16.8744      2.00000
    106     -16.8672      2.00000
    107     -16.8638      2.00000
    108     -16.8621      2.00000
    109     -16.8571      2.00000
    110     -16.8507      2.00000
    111     -16.8505      2.00000
    112     -16.8465      2.00000
    113     -16.8450      2.00000
    114     -16.8397      2.00000
    115     -16.8362      2.00000
    116     -16.8048      2.00000
    117     -16.8040      2.00000
    118     -16.7911      2.00000
    119     -16.7825      2.00000
    120     -16.7776      2.00000
    121     -16.7713      2.00000
    122     -16.7354      2.00000
    123     -16.7291      2.00000
    124     -16.6998      2.00000
    125     -16.6960      2.00000
    126     -16.6945      2.00000
    127     -16.6878      2.00000
    128     -16.6849      2.00000
    129     -16.6831      2.00000
    130     -16.6754      2.00000
    131     -16.6449      2.00000
    132     -16.6440      2.00000
    133     -16.6392      2.00000
    134     -16.6288      2.00000
    135     -16.6152      2.00000
    136     -16.6125      2.00000
    137     -16.5977      2.00000
    138     -16.5933      2.00000
    139     -15.5859      2.00000
    140     -15.4424      2.00000
    141     -15.4420      2.00000
    142     -15.4338      2.00000
    143     -15.4218      2.00000
    144     -15.3910      2.00000
    145     -15.3805      2.00000
    146     -15.3804      2.00000
    147     -15.3727      2.00000
    148     -15.3570      2.00000
    149     -15.3508      2.00000
    150     -15.3471      2.00000
    151     -15.3256      2.00000
    152     -15.3183      2.00000
    153     -15.3158      2.00000
    154     -15.3031      2.00000
    155     -15.2487      2.00000
    156     -15.2437      2.00000
    157     -15.2383      2.00000
    158     -15.2332      2.00000
    159     -15.2313      2.00000
    160     -15.2222      2.00000
    161     -15.2203      2.00000
    162     -15.2050      2.00000
    163     -15.2038      2.00000
    164     -15.1916      2.00000
    165     -15.1894      2.00000
    166     -15.1880      2.00000
    167     -15.1809      2.00000
    168     -15.1781      2.00000
    169     -15.1718      2.00000
    170     -15.1703      2.00000
    171     -15.1698      2.00000
    172     -15.1613      2.00000
    173     -15.1448      2.00000
    174     -15.1404      2.00000
    175     -15.1110      2.00000
    176     -15.1008      2.00000
    177     -15.0913      2.00000
    178     -15.0889      2.00000
    179     -15.0845      2.00000
    180     -15.0830      2.00000
    181     -15.0793      2.00000
    182     -15.0597      2.00000
    183     -15.0555      2.00000
    184     -15.0426      2.00000
    185     -15.0401      2.00000
    186     -15.0346      2.00000
    187     -15.0335      2.00000
    188     -15.0151      2.00000
    189     -15.0132      2.00000
    190     -14.9605      2.00000
    191     -14.9514      2.00000
    192     -14.9489      2.00000
    193     -14.9318      2.00000
    194     -14.8008      2.00000
    195     -14.7445      2.00000
    196     -14.7201      2.00000
    197     -14.6556      2.00000
    198     -14.6423      2.00000
    199      -5.3274      2.00000
    200      -5.1835      2.00000
    201      -5.1759      2.00000
    202      -4.9994      2.00000
    203      -4.9970      2.00000
    204      -4.9345      2.00000
    205      -4.9251      2.00000
    206      -4.9145      2.00000
    207      -4.9058      2.00000
    208      -4.9056      2.00000
    209      -4.8930      2.00000
    210      -4.8516      2.00000
    211      -4.8456      2.00000
    212      -4.8276      2.00000
    213      -4.8219      2.00000
    214      -4.8197      2.00000
    215      -4.8196      2.00000
    216      -4.8150      2.00000
    217      -3.2829      2.00000
    218      -3.1325      2.00000
    219      -3.0808      2.00000
    220      -3.0734      2.00000
    221      -3.0352      2.00000
    222      -3.0204      2.00000
    223      -3.0191      2.00000
    224      -3.0179      2.00000
    225      -3.0048      2.00000
    226      -2.9950      2.00000
    227      -2.9943      2.00000
    228      -2.9810      2.00000
    229      -2.9777      2.00000
    230      -2.9708      2.00000
    231      -2.9652      2.00000
    232      -2.9335      2.00000
    233      -2.9300      2.00000
    234      -2.9272      2.00000
    235      -2.8658      2.00000
    236      -2.8435      2.00000
    237      -2.8160      2.00000
    238      -2.7791      2.00000
    239      -2.7745      2.00000
    240      -2.7520      2.00000
    241      -2.7487      2.00000
    242      -2.7198      2.00000
    243      -2.6897      2.00000
    244      -2.6582      2.00000
    245      -2.6539      2.00000
    246      -2.6401      2.00000
    247      -2.6380      2.00000
    248      -2.6316      2.00000
    249      -2.6054      2.00000
    250      -2.6003      2.00000
    251      -2.5736      2.00000
    252      -2.5592      2.00000
    253      -2.5526      2.00000
    254      -2.5488      2.00000
    255      -2.5449      2.00000
    256      -2.5412      2.00000
    257      -2.4878      2.00000
    258      -2.4823      2.00000
    259      -2.4713      2.00000
    260      -2.4664      2.00000
    261      -2.4597      2.00000
    262      -2.4518      2.00000
    263      -2.4429      2.00000
    264      -2.4362      2.00000
    265      -2.4216      2.00000
    266      -2.4194      2.00000
    267      -2.4124      2.00000
    268      -2.4101      2.00000
    269      -2.4000      2.00000
    270      -2.3591      2.00000
    271      -2.3396      2.00000
    272      -2.3177      2.00000
    273      -2.3141      2.00000
    274      -2.1554      2.00000
    275      -1.8704      2.00000
    276      -1.7588      2.00000
    277      -1.1051      2.00000
    278      -1.0844      2.00000
    279      -1.0842      2.00000
    280      -1.0647      2.00000
    281      -1.0448      2.00000
    282      -1.0118      2.00000
    283      -0.8842      2.00000
    284      -0.8698      2.00000
    285      -0.8695      2.00000
    286      -0.8610      2.00000
    287      -0.7940      2.00000
    288      -0.7864      2.00000
    289      -0.7409      2.00000
    290      -0.7379      2.00000
    291      -0.7180      2.00000
    292      -0.6936      2.00000
    293      -0.6840      2.00000
    294      -0.6788      2.00000
    295      -0.6763      2.00000
    296      -0.6684      2.00000
    297      -0.6592      2.00000
    298      -0.6149      2.00000
    299      -0.5298      2.00000
    300      -0.5182      2.00000
    301      -0.5096      2.00000
    302      -0.5070      2.00000
    303      -0.5052      2.00000
    304      -0.4968      2.00000
    305      -0.4893      2.00000
    306      -0.4689      2.00000
    307      -0.4633      2.00000
    308      -0.4622      2.00000
    309      -0.4603      2.00000
    310      -0.4497      2.00000
    311      -0.4373      2.00000
    312      -0.4045      2.00000
    313      -0.3984      2.00000
    314      -0.3849      2.00000
    315      -0.3705      2.00000
    316      -0.3553      2.00000
    317      -0.3529      2.00000
    318      -0.3480      2.00000
    319      -0.3457      2.00000
    320      -0.3294      2.00000
    321      -0.3169      2.00000
    322      -0.3096      2.00000
    323      -0.2984      2.00000
    324      -0.2774      2.00000
    325      -0.2679      2.00000
    326      -0.2659      2.00000
    327      -0.2601      2.00000
    328      -0.2449      2.00000
    329      -0.0644      2.00000
    330      -0.0538      2.00000
    331       0.0114      2.00000
    332       0.0214      2.00000
    333       0.0405      2.00000
    334       0.0449      2.00000
    335       0.0474      2.00000
    336       0.0487      2.00000
    337       0.0503      2.00000
    338       0.0941      2.00000
    339       0.1056      2.00000
    340       0.1228      2.00000
    341       0.1235      2.00000
    342       0.1289      2.00000
    343       0.1413      2.00000
    344       0.1773      2.00000
    345       0.1790      2.00000
    346       0.1809      2.00000
    347       0.1935      2.00000
    348       0.2002      2.00000
    349       0.2022      2.00000
    350       0.2023      2.00000
    351       0.2315      2.00000
    352       0.2377      2.00000
    353       0.2544      2.00000
    354       0.2688      2.00000
    355       0.2724      2.00000
    356       0.2810      2.00000
    357       0.2844      2.00000
    358       0.3048      2.00000
    359       0.3781      2.00000
    360       0.3900      2.00000
    361       0.4000      2.00000
    362       0.4057      2.00000
    363       0.4249      2.00000
    364       0.4594      2.00000
    365       0.4701      2.00000
    366       0.6834      2.00000
    367       0.8781      2.00000
    368       0.8855      2.00000
    369       0.9253      2.00000
    370       0.9338      2.00000
    371       0.9518      2.00000
    372       0.9654      2.00000
    373       0.9730      2.00000
    374       0.9747      2.00000
    375       0.9899      2.00000
    376       0.9946      2.00000
    377       1.0208      2.00000
    378       1.0322      2.00000
    379       1.0649      2.00000
    380       1.1175      2.00000
    381       1.1382      2.00000
    382       1.1871      2.00000
    383       1.1902      2.00000
    384       1.2087      2.00000
    385       1.2384      2.00000
    386       1.2504      2.00000
    387       1.2525      2.00000
    388       1.2530      2.00000
    389       1.2532      2.00000
    390       1.2609      2.00000
    391       1.2662      2.00000
    392       1.2719      2.00000
    393       1.2943      2.00000
    394       1.3038      2.00000
    395       1.3089      2.00000
    396       1.3110      2.00000
    397       1.3165      2.00000
    398       1.3368      2.00000
    399       1.3573      2.00000
    400       1.3784      2.00000
    401       1.3888      2.00000
    402       1.3920      2.00000
    403       1.3976      2.00000
    404       1.4201      2.00000
    405       1.4268      2.00000
    406       1.4508      2.00000
    407       1.4511      2.00000
    408       1.4839      2.00000
    409       1.4903      2.00000
    410       1.5245      2.00000
    411       1.5363      2.00000
    412       1.5459      2.00000
    413       1.5651      2.00000
    414       1.5742      2.00000
    415       1.6249      2.00000
    416       1.6285      2.00000
    417       1.6485      2.00000
    418       1.6560      2.00000
    419       1.6612      2.00000
    420       1.6751      2.00000
    421       1.6815      2.00000
    422       1.6944      2.00000
    423       1.6997      2.00000
    424       1.7178      2.00000
    425       1.7255      2.00000
    426       1.7282      2.00000
    427       1.7288      2.00000
    428       1.7417      2.00000
    429       1.7716      2.00000
    430       1.7786      2.00000
    431       1.8023      2.00000
    432       1.8093      2.00000
    433       7.1057      0.00000
    434       7.7296      0.00000
    435       7.7785      0.00000
    436       8.1722      0.00000
    437       8.3914      0.00000
    438       8.4760      0.00000
    439       8.4964      0.00000
    440       8.5081      0.00000
    441       8.5503      0.00000
    442       8.5659      0.00000
    443       8.5757      0.00000
    444       8.5829      0.00000
    445       8.5851      0.00000
    446       8.6327      0.00000
    447       8.6399      0.00000
    448       8.6507      0.00000
    449       8.6847      0.00000
    450       8.7065      0.00000
    451       8.7148      0.00000
    452       8.7177      0.00000
    453       8.7229      0.00000
    454       8.7348      0.00000
    455       8.7450      0.00000
    456       8.7681      0.00000
    457       8.8671      0.00000
    458       8.9298      0.00000
    459       8.9299      0.00000
    460       8.9594      0.00000
    461       9.0232      0.00000
    462       9.0324      0.00000
    463       9.0330      0.00000
    464       9.0483      0.00000
    465       9.0561      0.00000
    466       9.0690      0.00000
    467       9.0707      0.00000
    468       9.0834      0.00000
    469       9.0943      0.00000
    470       9.1353      0.00000
    471       9.1455      0.00000
    472       9.1673      0.00000
    473       9.1847      0.00000
    474       9.2088      0.00000
    475       9.2210      0.00000
    476       9.2415      0.00000
    477       9.2435      0.00000
    478       9.2505      0.00000
    479       9.2512      0.00000
    480       9.2607      0.00000
    481       9.2692      0.00000
    482       9.2733      0.00000
    483       9.2862      0.00000
    484       9.2936      0.00000
    485       9.3111      0.00000
    486       9.3323      0.00000
    487       9.3597      0.00000
    488       9.3733      0.00000
    489       9.3836      0.00000
    490       9.4730      0.00000
    491       9.5009      0.00000
    492       9.5053      0.00000
    493       9.5096      0.00000
    494       9.5182      0.00000
    495       9.5190      0.00000
    496       9.5396      0.00000
    497       9.5410      0.00000
    498       9.5523      0.00000
    499       9.5601      0.00000
    500       9.5629      0.00000
    501       9.5668      0.00000
    502       9.5745      0.00000
    503       9.6003      0.00000
    504       9.6061      0.00000
    505       9.6083      0.00000
    506       9.6341      0.00000
    507       9.6386      0.00000
    508       9.6443      0.00000
    509       9.6502      0.00000
    510       9.6546      0.00000
    511       9.6555      0.00000
    512       9.6848      0.00000
    513       9.6925      0.00000
    514       9.7030      0.00000
    515       9.7214      0.00000
    516       9.7248      0.00000
    517       9.7290      0.00000
    518       9.7611      0.00000
    519       9.7662      0.00000
    520       9.7889      0.00000
    521       9.8175      0.00000
    522       9.8238      0.00000

 k-point     2 :       0.5000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -36.0584      2.00000
      2     -36.0572      2.00000
      3     -36.0155      2.00000
      4     -36.0147      2.00000
      5     -35.9951      2.00000
      6     -35.9944      2.00000
      7     -35.9876      2.00000
      8     -35.9865      2.00000
      9     -35.9582      2.00000
     10     -35.9575      2.00000
     11     -35.9151      2.00000
     12     -35.9142      2.00000
     13     -35.8223      2.00000
     14     -35.8218      2.00000
     15     -35.7800      2.00000
     16     -35.7799      2.00000
     17     -35.7569      2.00000
     18     -35.7565      2.00000
     19     -35.7451      2.00000
     20     -35.7450      2.00000
     21     -35.7434      2.00000
     22     -35.7433      2.00000
     23     -35.7348      2.00000
     24     -35.7345      2.00000
     25     -35.7275      2.00000
     26     -35.7270      2.00000
     27     -35.7135      2.00000
     28     -35.7128      2.00000
     29     -35.7109      2.00000
     30     -35.7098      2.00000
     31     -18.3094      2.00000
     32     -18.3088      2.00000
     33     -18.2944      2.00000
     34     -18.2880      2.00000
     35     -18.2837      2.00000
     36     -18.2793      2.00000
     37     -18.2512      2.00000
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    183     -15.0534      2.00000
    184     -15.0483      2.00000
    185     -15.0476      2.00000
    186     -15.0405      2.00000
    187     -15.0394      2.00000
    188     -14.9994      2.00000
    189     -14.9993      2.00000
    190     -14.9744      2.00000
    191     -14.9535      2.00000
    192     -14.9510      2.00000
    193     -14.9041      2.00000
    194     -14.7846      2.00000
    195     -14.7281      2.00000
    196     -14.7142      2.00000
    197     -14.6554      2.00000
    198     -14.6461      2.00000
    199      -5.1931      2.00000
    200      -5.1250      2.00000
    201      -5.0886      2.00000
    202      -5.0743      2.00000
    203      -5.0077      2.00000
    204      -5.0042      2.00000
    205      -4.9947      2.00000
    206      -4.9277      2.00000
    207      -4.9252      2.00000
    208      -4.9242      2.00000
    209      -4.9108      2.00000
    210      -4.9050      2.00000
    211      -4.8574      2.00000
    212      -4.8376      2.00000
    213      -4.8288      2.00000
    214      -4.7933      2.00000
    215      -4.7817      2.00000
    216      -4.7408      2.00000
    217      -3.3137      2.00000
    218      -3.3052      2.00000
    219      -3.2408      2.00000
    220      -3.2259      2.00000
    221      -3.2031      2.00000
    222      -3.1953      2.00000
    223      -3.1761      2.00000
    224      -2.9954      2.00000
    225      -2.9868      2.00000
    226      -2.9772      2.00000
    227      -2.9683      2.00000
    228      -2.9566      2.00000
    229      -2.9511      2.00000
    230      -2.9112      2.00000
    231      -2.8971      2.00000
    232      -2.8900      2.00000
    233      -2.8725      2.00000
    234      -2.8663      2.00000
    235      -2.8550      2.00000
    236      -2.8478      2.00000
    237      -2.8461      2.00000
    238      -2.8250      2.00000
    239      -2.8184      2.00000
    240      -2.8055      2.00000
    241      -2.7915      2.00000
    242      -2.7899      2.00000
    243      -2.7526      2.00000
    244      -2.6736      2.00000
    245      -2.6601      2.00000
    246      -2.6497      2.00000
    247      -2.6330      2.00000
    248      -2.6184      2.00000
    249      -2.6137      2.00000
    250      -2.6094      2.00000
    251      -2.5860      2.00000
    252      -2.5782      2.00000
    253      -2.5618      2.00000
    254      -2.5386      2.00000
    255      -2.4907      2.00000
    256      -2.4735      2.00000
    257      -2.4639      2.00000
    258      -2.4517      2.00000
    259      -2.4511      2.00000
    260      -2.4332      2.00000
    261      -2.4242      2.00000
    262      -2.4191      2.00000
    263      -2.4145      2.00000
    264      -2.3732      2.00000
    265      -2.3716      2.00000
    266      -2.3451      2.00000
    267      -2.3448      2.00000
    268      -2.3343      2.00000
    269      -2.3321      2.00000
    270      -2.3215      2.00000
    271      -2.2818      2.00000
    272      -2.2756      2.00000
    273      -2.2082      2.00000
    274      -2.1468      2.00000
    275      -1.8722      2.00000
    276      -1.7352      2.00000
    277      -1.0625      2.00000
    278      -1.0014      2.00000
    279      -0.9934      2.00000
    280      -0.9803      2.00000
    281      -0.9800      2.00000
    282      -0.9729      2.00000
    283      -0.9529      2.00000
    284      -0.8401      2.00000
    285      -0.8367      2.00000
    286      -0.8162      2.00000
    287      -0.8007      2.00000
    288      -0.7970      2.00000
    289      -0.7775      2.00000
    290      -0.7744      2.00000
    291      -0.7515      2.00000
    292      -0.6846      2.00000
    293      -0.6767      2.00000
    294      -0.6168      2.00000
    295      -0.6143      2.00000
    296      -0.5934      2.00000
    297      -0.5802      2.00000
    298      -0.5757      2.00000
    299      -0.5634      2.00000
    300      -0.5517      2.00000
    301      -0.5490      2.00000
    302      -0.5380      2.00000
    303      -0.5262      2.00000
    304      -0.4897      2.00000
    305      -0.4847      2.00000
    306      -0.4834      2.00000
    307      -0.4739      2.00000
    308      -0.4660      2.00000
    309      -0.4586      2.00000
    310      -0.4545      2.00000
    311      -0.4318      2.00000
    312      -0.4242      2.00000
    313      -0.4164      2.00000
    314      -0.3995      2.00000
    315      -0.3960      2.00000
    316      -0.3500      2.00000
    317      -0.3452      2.00000
    318      -0.3349      2.00000
    319      -0.3202      2.00000
    320      -0.3147      2.00000
    321      -0.3080      2.00000
    322      -0.2953      2.00000
    323      -0.2811      2.00000
    324      -0.2528      2.00000
    325      -0.2490      2.00000
    326      -0.2438      2.00000
    327      -0.2081      2.00000
    328      -0.1988      2.00000
    329      -0.1941      2.00000
    330      -0.1555      2.00000
    331      -0.1045      2.00000
    332      -0.0938      2.00000
    333      -0.0482      2.00000
    334      -0.0466      2.00000
    335      -0.0431      2.00000
    336      -0.0325      2.00000
    337       0.0255      2.00000
    338       0.0463      2.00000
    339       0.0630      2.00000
    340       0.0937      2.00000
    341       0.1125      2.00000
    342       0.1160      2.00000
    343       0.1516      2.00000
    344       0.1521      2.00000
    345       0.1635      2.00000
    346       0.1684      2.00000
    347       0.1720      2.00000
    348       0.1858      2.00000
    349       0.2077      2.00000
    350       0.2214      2.00000
    351       0.2246      2.00000
    352       0.2324      2.00000
    353       0.2744      2.00000
    354       0.3072      2.00000
    355       0.3133      2.00000
    356       0.3373      2.00000
    357       0.3379      2.00000
    358       0.4189      2.00000
    359       0.4357      2.00000
    360       0.4534      2.00000
    361       0.4737      2.00000
    362       0.4971      2.00000
    363       0.5038      2.00000
    364       0.5086      2.00000
    365       0.5194      2.00000
    366       0.5620      2.00000
    367       0.8375      2.00000
    368       0.8776      2.00000
    369       0.9174      2.00000
    370       0.9266      2.00000
    371       0.9371      2.00000
    372       0.9587      2.00000
    373       0.9914      2.00000
    374       1.0364      2.00000
    375       1.0661      2.00000
    376       1.0692      2.00000
    377       1.0924      2.00000
    378       1.1021      2.00000
    379       1.1390      2.00000
    380       1.1478      2.00000
    381       1.1555      2.00000
    382       1.1648      2.00000
    383       1.1756      2.00000
    384       1.1850      2.00000
    385       1.1919      2.00000
    386       1.2149      2.00000
    387       1.2308      2.00000
    388       1.2325      2.00000
    389       1.2392      2.00000
    390       1.2433      2.00000
    391       1.2573      2.00000
    392       1.2718      2.00000
    393       1.2939      2.00000
    394       1.2965      2.00000
    395       1.3136      2.00000
    396       1.3164      2.00000
    397       1.3317      2.00000
    398       1.3433      2.00000
    399       1.3477      2.00000
    400       1.3654      2.00000
    401       1.3723      2.00000
    402       1.3882      2.00000
    403       1.4056      2.00000
    404       1.4144      2.00000
    405       1.4342      2.00000
    406       1.4425      2.00000
    407       1.4718      2.00000
    408       1.4762      2.00000
    409       1.4828      2.00000
    410       1.4830      2.00000
    411       1.5068      2.00000
    412       1.5190      2.00000
    413       1.5457      2.00000
    414       1.5520      2.00000
    415       1.5525      2.00000
    416       1.5678      2.00000
    417       1.5690      2.00000
    418       1.5858      2.00000
    419       1.5957      2.00000
    420       1.6028      2.00000
    421       1.6107      2.00000
    422       1.6322      2.00000
    423       1.6365      2.00000
    424       1.6630      2.00000
    425       1.6660      2.00000
    426       1.7401      2.00000
    427       1.7687      2.00000
    428       1.7837      2.00000
    429       1.7982      2.00000
    430       1.7984      2.00000
    431       1.8042      2.00000
    432       1.8171      2.00000
    433       7.6481      0.00000
    434       8.1101      0.00000
    435       8.1494      0.00000
    436       8.1781      0.00000
    437       8.1902      0.00000
    438       8.4199      0.00000
    439       8.4406      0.00000
    440       8.4502      0.00000
    441       8.4688      0.00000
    442       8.4800      0.00000
    443       8.5219      0.00000
    444       8.5509      0.00000
    445       8.5550      0.00000
    446       8.6018      0.00000
    447       8.6323      0.00000
    448       8.6515      0.00000
    449       8.6641      0.00000
    450       8.7607      0.00000
    451       8.7741      0.00000
    452       8.7925      0.00000
    453       8.8249      0.00000
    454       8.8475      0.00000
    455       8.8718      0.00000
    456       8.8763      0.00000
    457       8.8933      0.00000
    458       8.9047      0.00000
    459       8.9235      0.00000
    460       8.9279      0.00000
    461       8.9383      0.00000
    462       8.9739      0.00000
    463       8.9749      0.00000
    464       8.9854      0.00000
    465       9.0238      0.00000
    466       9.0773      0.00000
    467       9.0778      0.00000
    468       9.0932      0.00000
    469       9.1256      0.00000
    470       9.1443      0.00000
    471       9.1459      0.00000
    472       9.1615      0.00000
    473       9.1658      0.00000
    474       9.1775      0.00000
    475       9.2162      0.00000
    476       9.2306      0.00000
    477       9.2324      0.00000
    478       9.2470      0.00000
    479       9.2582      0.00000
    480       9.2755      0.00000
    481       9.3013      0.00000
    482       9.3210      0.00000
    483       9.3245      0.00000
    484       9.3477      0.00000
    485       9.3554      0.00000
    486       9.3584      0.00000
    487       9.3677      0.00000
    488       9.3825      0.00000
    489       9.3920      0.00000
    490       9.4033      0.00000
    491       9.4059      0.00000
    492       9.4116      0.00000
    493       9.4312      0.00000
    494       9.4412      0.00000
    495       9.4416      0.00000
    496       9.4425      0.00000
    497       9.4621      0.00000
    498       9.4690      0.00000
    499       9.4814      0.00000
    500       9.4873      0.00000
    501       9.4888      0.00000
    502       9.5001      0.00000
    503       9.5134      0.00000
    504       9.5477      0.00000
    505       9.5580      0.00000
    506       9.5787      0.00000
    507       9.5838      0.00000
    508       9.6129      0.00000
    509       9.6394      0.00000
    510       9.6526      0.00000
    511       9.6733      0.00000
    512       9.6922      0.00000
    513       9.7070      0.00000
    514       9.7071      0.00000
    515       9.7386      0.00000
    516       9.7501      0.00000
    517       9.7567      0.00000
    518       9.7873      0.00000
    519       9.8125      0.00000
    520       9.8382      0.00000
    521       9.8404      0.00000
    522       9.8696      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
 12.377 -15.075   0.024  -0.065  -0.043  -0.030   0.082   0.054
-15.075  18.382  -0.031   0.082   0.055   0.039  -0.104  -0.070
  0.024  -0.031  -8.569   0.026   0.020  10.311  -0.035  -0.027
 -0.065   0.082   0.026  -8.643  -0.054  -0.035  10.411   0.072
 -0.043   0.055   0.020  -0.054  -8.600  -0.027   0.072  10.353
 -0.030   0.039  10.311  -0.035  -0.027 -12.258   0.047   0.037
  0.082  -0.104  -0.035  10.411   0.072   0.047 -12.392  -0.097
  0.054  -0.070  -0.027   0.072  10.353   0.037  -0.097 -12.315
 total augmentation occupancy for first ion, spin component:           1
  2.915   0.520  -0.090   0.246   0.167  -0.039   0.108   0.073
  0.520   0.137  -0.085   0.230   0.155  -0.021   0.060   0.040
 -0.090  -0.085   2.209  -0.038  -0.044   0.263  -0.037  -0.031
  0.246   0.230  -0.038   2.371   0.111  -0.037   0.374   0.080
  0.167   0.155  -0.044   0.111   2.261  -0.031   0.080   0.307
 -0.039  -0.021   0.263  -0.037  -0.031   0.036  -0.011  -0.009
  0.108   0.060  -0.037   0.374   0.080  -0.011   0.069   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    0.44: real time    0.44
    STRESS:  cpu time    1.33: real time    1.33
    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  3158.96112  3158.96112  3158.96112
  Ewald  -16829.93884-16858.63994-15854.44270    17.86965    23.64462   -56.75155
  Hartree  5622.95467  5607.37228  6058.87705     8.17849    12.12271   -11.51508
  E(xc)   -4053.13610 -4053.27832 -4048.54341     0.05888     0.01098    -0.26769
  Local   -2054.41268 -2015.86716 -3386.75116   -25.05087   -36.02142    51.07816
  n-local -2180.18087 -2181.04415 -2195.63608    -0.02895     0.45468     0.28033
  augment  1163.92241  1164.38957  1164.13910    -0.02463    -0.01364     1.06073
  Kinetic 15124.98876 15134.30795 15057.54165    -0.57787    -0.42286    16.64920
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total     -46.84153   -43.79865   -45.85443     0.42470    -0.22491     0.53411
  in kB     -45.80507   -42.82952   -44.83981     0.41530    -0.21994     0.52229
  external pressure =      -44.49 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
 -----------------------------------------------------------------------------------------------
   0.863E+02 -.422E+00 0.101E+03   -.104E+03 0.103E+02 -.127E+03   0.177E+02 -.989E+01 0.265E+02   -.819E-03 -.604E-04 -.164E-03
   0.841E+02 -.272E+01 0.916E+02   -.994E+02 0.140E+02 -.119E+03   0.153E+02 -.113E+02 0.276E+02   -.305E-03 0.293E-03 -.854E-04
   0.934E+02 0.587E+01 0.112E+03   -.111E+03 0.323E+01 -.139E+03   0.179E+02 -.911E+01 0.269E+02   -.624E-03 -.212E-03 0.304E-03
   -.934E+02 -.588E+01 -.112E+03   0.111E+03 -.322E+01 0.139E+03   -.179E+02 0.910E+01 -.269E+02   0.585E-03 0.158E-03 -.304E-03
   -.841E+02 0.271E+01 -.916E+02   0.995E+02 -.140E+02 0.119E+03   -.153E+02 0.113E+02 -.277E+02   0.292E-03 -.377E-03 0.118E-03
   -.863E+02 0.435E+00 -.101E+03   0.104E+03 -.103E+02 0.127E+03   -.177E+02 0.989E+01 -.265E+02   0.785E-03 0.235E-04 0.111E-03
   -.443E+02 0.736E+02 0.997E+02   0.440E+02 -.929E+02 -.127E+03   0.266E+00 0.193E+02 0.276E+02   -.354E-03 0.183E-03 0.253E-03
   -.403E+02 0.742E+02 0.931E+02   0.386E+02 -.934E+02 -.121E+03   0.166E+01 0.191E+02 0.276E+02   0.203E-04 0.350E-03 -.296E-03
   -.512E+02 0.776E+02 0.111E+03   0.522E+02 -.974E+02 -.138E+03   -.103E+01 0.198E+02 0.269E+02   -.281E-03 0.130E-03 0.833E-04
   0.512E+02 -.776E+02 -.111E+03   -.522E+02 0.974E+02 0.138E+03   0.103E+01 -.198E+02 -.269E+02   0.353E-03 -.135E-03 -.119E-03
   0.403E+02 -.742E+02 -.931E+02   -.387E+02 0.934E+02 0.121E+03   -.165E+01 -.191E+02 -.276E+02   0.141E-04 -.317E-03 0.334E-03
   0.443E+02 -.736E+02 -.997E+02   -.440E+02 0.929E+02 0.127E+03   -.265E+00 -.193E+02 -.276E+02   0.375E-03 -.167E-03 -.286E-03
   -.429E+02 -.767E+02 0.990E+02   0.602E+02 0.860E+02 -.127E+03   -.173E+02 -.934E+01 0.275E+02   0.652E-05 0.229E-04 0.488E-04
   -.431E+02 -.720E+02 0.928E+02   0.603E+02 0.797E+02 -.121E+03   -.172E+02 -.778E+01 0.278E+02   -.459E-04 -.145E-03 -.435E-04
   -.419E+02 -.847E+02 0.111E+03   0.588E+02 0.951E+02 -.138E+03   -.169E+02 -.104E+02 0.270E+02   -.134E-03 -.159E-03 0.345E-03
   0.419E+02 0.847E+02 -.111E+03   -.588E+02 -.951E+02 0.138E+03   0.169E+02 0.104E+02 -.270E+02   0.798E-04 0.206E-03 -.351E-03
   0.431E+02 0.720E+02 -.929E+02   -.603E+02 -.798E+02 0.121E+03   0.172E+02 0.778E+01 -.278E+02   0.467E-04 0.182E-03 0.700E-04
   0.429E+02 0.767E+02 -.991E+02   -.602E+02 -.860E+02 0.127E+03   0.173E+02 0.934E+01 -.275E+02   0.121E-04 0.241E-04 -.127E-03
   -.864E+02 -.167E+01 0.972E+02   0.103E+03 -.874E+01 -.125E+03   -.162E+02 0.104E+02 0.275E+02   -.333E-03 -.423E-03 -.165E-03
   -.104E+03 -.756E+01 0.106E+03   0.123E+03 -.108E+01 -.132E+03   -.184E+02 0.863E+01 0.265E+02   -.470E-03 -.519E-03 0.186E-04
   -.887E+02 -.445E+01 0.106E+03   0.105E+03 -.603E+01 -.134E+03   -.158E+02 0.105E+02 0.274E+02   -.738E-04 -.225E-04 -.557E-04
   0.887E+02 0.446E+01 -.106E+03   -.105E+03 0.603E+01 0.134E+03   0.158E+02 -.105E+02 -.274E+02   0.458E-04 -.104E-04 -.841E-05
   0.104E+03 0.755E+01 -.106E+03   -.123E+03 0.109E+01 0.132E+03   0.184E+02 -.864E+01 -.265E+02   0.432E-03 0.447E-03 0.184E-03
   0.864E+02 0.167E+01 -.972E+02   -.103E+03 0.874E+01 0.125E+03   0.162E+02 -.104E+02 -.275E+02   0.297E-03 0.363E-03 0.675E-04
   0.443E+02 -.762E+02 0.918E+02   -.429E+02 0.958E+02 -.119E+03   -.139E+01 -.195E+02 0.270E+02   -.186E-03 0.420E-03 0.298E-03
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 -----------------------------------------------------------------------------------------------
   0.110E-01 -.155E-01 0.171E-01   -.460E-12 0.309E-12 0.114E-12   -.119E-01 0.155E-01 -.176E-01   0.748E-04 0.112E-03 -.126E-03
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      2.81842      0.69262      0.50313        -0.000395     -0.006786      0.012994
      2.95321      0.74592      7.35518        -0.005283      0.003937      0.006257
      2.81606      0.67145     14.31976        -0.005774     -0.010343      0.009439
      1.96140      7.60087      6.41490         0.004487      0.009815     -0.010506
      1.82441      7.52654     13.37932         0.006293     -0.005654     -0.003881
      1.95927      7.58001     20.23137         0.000900      0.005920     -0.012615
      7.50867      2.14744      0.45902        -0.011835      0.000804     -0.004433
      7.44180      2.17348      7.36710        -0.001085      0.005110     -0.004296
      7.55907      2.12626     14.31453        -0.007156      0.000404      0.000677
     -2.78157      6.14623      6.41998         0.007688      0.001500      0.001725
     -2.66418      6.09902     13.36743         0.001558     -0.004514      0.005162
     -2.73121      6.12496     20.27558         0.012087     -0.000270      0.004526
      3.94943      5.40972      0.44953        -0.006917     -0.015756      0.010045
      3.94472      5.34457      7.36017        -0.004681     -0.003099      0.004968
      3.94137      5.44967     14.29468         0.007101      0.001216     -0.005992
      0.83617      2.82274      6.43985        -0.007632     -0.000465      0.005822
      0.83292      2.92779     13.37435         0.002361      0.002809     -0.002018
      0.82795      2.86263     20.28496         0.005647      0.015361     -0.007702
      1.86814      7.55284      3.91004         0.000025     -0.012113     -0.010824
      1.98462      7.62327     10.88515        -0.009424     -0.004556     -0.002089
      1.84795      7.53807     17.72864         0.010722     -0.001567     -0.017255
      2.92938      0.73430      3.00592        -0.008949     -0.000344      0.013789
      2.79293      0.64915      9.84937         0.008987      0.003817      0.002497
      2.90944      0.71958     16.82460        -0.000038      0.011072      0.010124
     -2.68193      6.11572      3.92216        -0.006273      0.004957      0.000131
     -2.78147      6.16780     10.86863        -0.005196      0.009081      0.005244
     -2.77355      6.17722     17.77076        -0.008716      0.004925     -0.000658
      7.55093      2.09531      2.96386         0.009098     -0.003658     -0.000716
      7.55916      2.10460      9.86588         0.005962     -0.008887     -0.004963
      7.45946      2.15670     16.81237         0.006557     -0.004359     -0.000382
      0.82567      2.88733      3.93972         0.003957     -0.001989      0.003445
      0.82350      2.74989     10.87905         0.006141     -0.000142     -0.001462
      0.83623      2.77379     17.78304        -0.005241      0.004109     -0.006418
      3.94130      5.49849      2.95150         0.004204     -0.004134      0.005633
      3.95408      5.52254      9.85550        -0.006365      0.000646      0.002248
      3.95185      5.38507     16.79482        -0.005698      0.001315     -0.005947
     -0.85456      4.03159      1.73703        -0.009170      0.005703      0.003320
     -0.84047      4.02109      8.62904         0.009924      0.008854      0.002668
     -0.84763      4.03913     15.57814         0.000046      0.005652      0.001016
      5.62523      4.23324      5.15646         0.002461     -0.003114     -0.001196
      5.61807      4.25136     12.10552        -0.006598     -0.006243     -0.002693
      5.63189      4.24090     18.99755         0.011413     -0.003639     -0.003538
      1.70425      5.50957      1.70578         0.011445      0.005813      0.002131
      1.71286      5.53735      8.62933        -0.010519      0.006245     -0.005661
      1.70700      5.50395     15.54920        -0.006404      0.011470     -0.002310
      3.07061      2.76844      5.18532         0.000240     -0.009125      0.002167
      3.06480      2.73497     12.10521         0.004967     -0.004431      0.005971
      3.07324      2.76294     19.02878        -0.015128     -0.004575     -0.001896
     -0.88243      6.98761      1.73752         0.000497     -0.002702     -0.004813
     -0.87138      6.98307      8.61263         0.000412      0.006185      0.003145
     -0.85555      6.99653     15.55825         0.000779     -0.004881      0.000759
      5.63321      1.27594      5.17638        -0.000403      0.000959     -0.001061
      5.64901      1.28945     12.12194         0.000626     -0.013179     -0.003371
      5.65987      1.28489     18.99697         0.000676     -0.002179      0.004973
      5.03313      1.01045      1.66925        -0.015716     -0.001047      0.008529
      5.02960      1.01548      8.72474         0.010083      0.004739     -0.004885
      5.01385      1.04293     15.50488        -0.013519     -0.012725     -0.001650
     -0.23630      7.22960      5.22963         0.009614      0.009852      0.001592
     -0.25199      7.25701     12.00984        -0.012996     -0.007412      0.004944
     -0.25562      7.26202     19.06553         0.014836     -0.000193     -0.008949
      6.14432      3.80294      1.76105        -0.008688      0.016830      0.003376
      6.15091      3.85006      8.70579         0.013373     -0.006524      0.002927
      6.14649      3.84201     15.51145        -0.003480      0.004060      0.005527
     -1.36890      4.43049      5.22317         0.003903     -0.003108     -0.005426
     -1.37331      4.42240     12.02884        -0.009813      0.005106     -0.003097
     -1.36693      4.46952     18.97341         0.008367     -0.015867     -0.003483
      3.17606      3.41386      1.75551         0.012317     -0.018492      0.004580
      3.14487      3.40768      8.72953        -0.000005      0.002415     -0.000240
      3.15323      3.38924     15.51676         0.004608      0.007951      0.001876
      1.62432      4.88314      5.21770        -0.005468     -0.005356     -0.001928
      1.63277      4.86471     12.00505        -0.001067     -0.001079      0.000748
      1.60124      4.85851     18.97903        -0.012723      0.020221     -0.004604
      0.05607      0.00658      1.61262         0.016249     -0.012570     -0.015107
      0.00090      0.00235      8.26585        -0.005738      0.002915      0.004907
     -4.79046      8.26757     15.79476        -0.001693     -0.000606     -0.016309
      0.01576      0.00483      4.93990         0.001966      0.000787      0.011784
     -4.77543      8.27008     12.46858         0.005637     -0.002890     -0.002026
     -0.05495     -0.00663     19.12193        -0.018317      0.012507      0.020133
      1.20850      2.13621      1.77879        -0.008647      0.009929     -0.004620
      1.18674      2.04267      8.65056         0.003028     -0.002045     -0.001508
      1.18352      2.07288     15.54545         0.000457     -0.002705      0.006123
      3.59397      6.19951      5.18910        -0.000044      0.002575     -0.005653
      3.59086      6.22978     12.08397        -0.002471      0.001656      0.001195
      3.56895      6.13593     18.95572         0.009035     -0.010363      0.004507
      7.18968     -0.01081      1.72603         0.007258      0.005571     -0.011466
      7.19155      0.00396      8.64797         0.003309     -0.001626      0.000257
      7.14313      0.00563     15.53929         0.001870      0.001689     -0.001609
      2.41045     -0.00562      5.19526        -0.001980     -0.000594      0.001583
     -2.41395      8.26847     12.08658        -0.003505      0.002255     -0.000523
      2.36373      0.01084     19.00868        -0.007170     -0.005125      0.011563
     -3.56015      6.14979      1.76047        -0.004864     -0.002156      0.005692
      5.95470      6.22909      8.64433         0.001465     -0.002662     -0.005023
     -3.58109      6.20333     15.53685         0.004399     -0.002027      0.004640
     -1.19354      2.06918      5.19771        -0.005252      0.001497     -0.004504
     -1.17708      2.04334     12.09021        -0.002398      0.002315      0.005070
     -1.21464      2.12279     18.97409         0.004415      0.001876     -0.005965
      0.00569      5.50142      6.92815        -0.003001      0.002585     -0.002922
      0.00479      5.51175     13.81192        -0.005190     -0.005246     -0.000265
     -0.01478      5.50631      0.01218        -0.008805     -0.007244      0.002141
      4.77281      2.76068      6.92265         0.004955      0.005182      0.000214
      4.77196      2.77107     13.80637         0.003232     -0.002826      0.002998
      4.79213      2.76603     20.72245         0.008716      0.007223     -0.002803
      4.76101      2.70806      3.47185         0.010039      0.001919     -0.007876
      4.78873      2.75829     10.40397        -0.004538     -0.007383     -0.001578
      4.77450      2.74580     17.27311         0.006504      0.004388      0.002561
      0.00293      5.52664      3.46143        -0.006586     -0.004694     -0.002540
     -0.01112      5.51412     10.33059         0.004610      0.007481      0.001434
      0.01653      5.56449     17.26269        -0.010258     -0.002367      0.008710
      3.66914      0.24823      1.72691         0.014366      0.008045     -0.027875
      3.67425      0.24439      8.63600        -0.010636     -0.006959      0.002744
      3.66517      0.25257     15.55130         0.022659      0.016627     -0.020008
      1.11232      8.01977      5.18329        -0.017832     -0.008502      0.022058
      1.10332      8.02792     12.09856         0.011533      0.018191     -0.005291
      1.10838      8.02414     19.00762        -0.016840      0.000426      0.031045
      7.50732      3.03840      1.73012         0.020720     -0.000736      0.005034
      7.49659      3.05844      8.64130        -0.021937     -0.002439      0.002836
      7.50092      3.06419     15.55174         0.004735     -0.004576     -0.008797
     -2.72334      5.20833      5.18286        -0.007385     -0.001085      0.006760
     -2.71886      5.21403     12.09327         0.013989      0.000853     -0.003755
     -2.72992      5.23411     19.00443        -0.022219     -0.003415     -0.004046
      3.16054      4.97619      1.71496        -0.011934      0.024486     -0.016245
      3.15569      4.96783      8.64348         0.013942     -0.003522     -0.009927
      3.15229      4.95121     15.53598         0.003356     -0.010435      0.011457
      1.62514      3.32125      5.19849         0.006198      0.005362     -0.008775
      1.62183      3.30458     12.09113        -0.005783      0.000634      0.005707
      1.61679      3.29621     19.01960         0.018276     -0.026527      0.014981
      0.03988      0.01132      3.96043         0.003076     -0.003852     -0.012863
     -4.77032      8.26881     13.44665        -0.004831      0.000333      0.001370
      9.10445     -0.03416     20.01782         0.018172     -0.004237     -0.015479
      0.44731      0.03405      0.71619        -0.015989      0.004296      0.010615
      9.54792      0.00359      7.28784         0.004800     -0.000327     -0.003903
     -4.81467      8.26113     16.77414        -0.003134      0.003789      0.017124
 -----------------------------------------------------------------------------------
    total drift:                               -0.000878      0.000115     -0.000675


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -934.62741073 eV

  energy  without entropy=     -934.62741073  energy(sigma->0) =     -934.62741073
 
 d Force = 0.2871136E-03[ 0.117E-03, 0.457E-03]  d Energy = 0.2958348E-03-0.872E-05
 d Force =-0.8933940E-02[-0.944E-02,-0.842E-02]  d Ewald  =-0.8935739E-02 0.180E-05


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.04: real time    0.04


--------------------------------------------------------------------------------------------------------


 stress matrix after NEB project (eV)
    -46.84153      0.42470      0.53411
      0.42470    -43.79865     -0.22491
      0.53411     -0.22491    -45.85443
  FORCES: max atom, RMS     0.035527    0.014220
  FORCE total and by dimension    0.163376    0.031045
  Stress total and by dimension   78.842322   46.841530


--------------------------------------------------------------------------------------------------------


    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   :      61322.54 KBytes
  max/ min on nodes  :       5747.45       4784.34

    ORTHCH:  cpu time    0.25: real time    0.25
     LOOP+:  cpu time   10.83: real time   10.89


----------------------------------------- Iteration   59(   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    1.79
       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    1.87: real time    1.88

 eigenvalue-minimisations  :  4320
 total energy-change (2. order) :-0.1263468E-03  (-0.2438228E-02)
 number of electron     864.0000022 magnetization 
 augmentation part      122.8603286 magnetization 

 Broyden mixing:
  rms(total) = 0.35789E-02    rms(broyden)= 0.35646E-02
  rms(prec ) = 0.36403E-02
  weight for this iteration     100.00

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      3158.96111844
  Ewald energy   TEWEN  =    -49542.55874024
  -Hartree energ DENC   =    -17289.20637385
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      3631.58825939
  PAW double counting   =    101754.70136380  -101750.95291437
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -8039.84653390
  atomic energy  EATOM  =     67142.68628395
  ---------------------------------------------------
  free energy    TOTEN  =      -934.62753679 eV

  energy without entropy =     -934.62753679  energy(sigma->0) =     -934.62753679


--------------------------------------------------------------------------------------------------------




----------------------------------------- Iteration   59(   2)  ---------------------------------------


    POTLOK:  cpu time    0.03: real time    0.03
    SETDIJ:  cpu time    0.01: real time    0.01
    EDDIAG:  cpu time    0.34: real time    0.34
  RMM-DIIS:  cpu time    0.72: real time    0.73
    ORTHCH:  cpu time    0.12: real time    0.12
       DOS:  cpu time    0.00: real time    0.00
    CHARGE:  cpu time    0.04: real time    0.04
    MIXING:  cpu time    0.00: real time    0.00
    --------------------------------------------
      LOOP:  cpu time    1.28: real time    1.28

 eigenvalue-minimisations  :  4179
 total energy-change (2. order) :-0.5904616E-04  (-0.6736696E-04)
 number of electron     864.0000022 magnetization 
 augmentation part      122.8603099 magnetization 

 Broyden mixing:
  rms(total) = 0.13365E-02    rms(broyden)= 0.13308E-02
  rms(prec ) = 0.14041E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.9891
  0.9891

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      3158.96111844
  Ewald energy   TEWEN  =    -49542.55874024
  -Hartree energ DENC   =    -17289.20841847
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      3631.58823981
  PAW double counting   =    101754.20608304  -101750.45753549
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -8039.84462687
  atomic energy  EATOM  =     67142.68628395
  ---------------------------------------------------
  free energy    TOTEN  =      -934.62759583 eV

  energy without entropy =     -934.62759583  energy(sigma->0) =     -934.62759583


--------------------------------------------------------------------------------------------------------




----------------------------------------- Iteration   59(   3)  ---------------------------------------


    POTLOK:  cpu time    0.03: real time    0.03
    SETDIJ:  cpu time    0.01: real time    0.01
    EDDIAG:  cpu time    0.34: real time    0.34
  RMM-DIIS:  cpu time    0.90: real time    0.91
    ORTHCH:  cpu time    0.12: real time    0.12
       DOS:  cpu time    0.00: real time    0.00
    CHARGE:  cpu time    0.04: real time    0.05
    MIXING:  cpu time    0.00: real time    0.00
    --------------------------------------------
      LOOP:  cpu time    1.45: real time    1.46

 eigenvalue-minimisations  :  5030
 total energy-change (2. order) : 0.5400274E-05  (-0.2403131E-05)
 number of electron     864.0000022 magnetization 
 augmentation part      122.8603024 magnetization 

 Broyden mixing:
  rms(total) = 0.82788E-03    rms(broyden)= 0.82711E-03
  rms(prec ) = 0.87467E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.6440
  1.0564  2.2316

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      3158.96111844
  Ewald energy   TEWEN  =    -49542.55874024
  -Hartree energ DENC   =    -17289.20805868
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      3631.58815237
  PAW double counting   =    101754.08547784  -101750.33679515
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -8039.84502896
  atomic energy  EATOM  =     67142.68628395
  ---------------------------------------------------
  free energy    TOTEN  =      -934.62759043 eV

  energy without entropy =     -934.62759043  energy(sigma->0) =     -934.62759043


--------------------------------------------------------------------------------------------------------




----------------------------------------- Iteration   59(   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    0.73: real time    0.74
    ORTHCH:  cpu time    0.12: real time    0.12
       DOS:  cpu time    0.00: real time    0.00
    CHARGE:  cpu time    0.05: real time    0.04
    MIXING:  cpu time    0.00: real time    0.00
    --------------------------------------------
      LOOP:  cpu time    1.28: real time    1.29

 eigenvalue-minimisations  :  3981
 total energy-change (2. order) : 0.1158623E-05  (-0.1132335E-05)
 number of electron     864.0000022 magnetization 
 augmentation part      122.8602973 magnetization 

 Broyden mixing:
  rms(total) = 0.24193E-03    rms(broyden)= 0.24158E-03
  rms(prec ) = 0.25600E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.3343
  2.2495  0.9902  0.7633

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      3158.96111844
  Ewald energy   TEWEN  =    -49542.55874024
  -Hartree energ DENC   =    -17289.20953506
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      3631.58818695
  PAW double counting   =    101753.92198087  -101750.17305984
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -8039.84382435
  atomic energy  EATOM  =     67142.68628395
  ---------------------------------------------------
  free energy    TOTEN  =      -934.62758928 eV

  energy without entropy =     -934.62758928  energy(sigma->0) =     -934.62758928


--------------------------------------------------------------------------------------------------------




----------------------------------------- Iteration   59(   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    0.96: real time    0.96

 eigenvalue-minimisations  :  2448
 total energy-change (2. order) : 0.2335873E-06  (-0.5016314E-08)
 number of electron     864.0000022 magnetization 
 augmentation part      122.8602973 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      3158.96111844
  Ewald energy   TEWEN  =    -49542.55874024
  -Hartree energ DENC   =    -17289.20990677
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      3631.58821779
  PAW double counting   =    101753.91258712  -101750.16366255
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -8039.84348678
  atomic energy  EATOM  =     67142.68628395
  ---------------------------------------------------
  free energy    TOTEN  =      -934.62758904 eV

  energy without entropy =     -934.62758904  energy(sigma->0) =     -934.62758904


--------------------------------------------------------------------------------------------------------




 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 -71.5125       2 -71.4711       3 -71.4837       4 -71.4834       5 -71.4716
       6 -71.5127       7 -71.5003       8 -71.4698       9 -71.4839      10 -71.4843
      11 -71.4702      12 -71.5005      13 -71.4898      14 -71.4535      15 -71.5099
      16 -71.5097      17 -71.4542      18 -71.4901      19 -71.4691      20 -71.4867
      21 -71.5104      22 -71.5099      23 -71.4865      24 -71.4690      25 -71.4879
      26 -71.4943      27 -71.5283      28 -71.5278      29 -71.4942      30 -71.4878
      31 -71.5125      32 -71.4889      33 -71.5097      34 -71.5095      35 -71.4888
      36 -71.5123      37 -71.7444      38 -71.7410      39 -71.6874      40 -71.6869
      41 -71.7405      42 -71.7443      43 -71.7355      44 -71.7304      45 -71.7109
      46 -71.7099      47 -71.7299      48 -71.7350      49 -71.7150      50 -71.7307
      51 -71.7075      52 -71.7067      53 -71.7300      54 -71.7143      55 -71.6974
      56 -71.6977      57 -71.6922      58 -71.6928      59 -71.6985      60 -71.6974
      61 -71.7486      62 -71.6970      63 -71.6907      64 -71.6907      65 -71.6978
      66 -71.7488      67 -71.7390      68 -71.6898      69 -71.6989      70 -71.6992
      71 -71.6903      72 -71.7393      73 -71.3107      74 -71.0901      75 -71.1495
      76 -71.1495      77 -71.0905      78 -71.3110      79 -44.6525      80 -44.5884
      81 -44.6214      82 -44.6212      83 -44.5885      84 -44.6526      85 -44.7030
      86 -44.6040      87 -44.6096      88 -44.6093      89 -44.6041      90 -44.7036
      91 -44.6150      92 -44.5875      93 -44.6339      94 -44.6335      95 -44.5877
      96 -44.6150      97 -44.7923      98 -44.9510      99 -44.8810     100 -44.9502
     101 -44.7919     102 -44.8807     103 -44.8399     104 -44.8650     105 -44.8997
     106 -44.9001     107 -44.8656     108 -44.8404     109 -86.5600     110 -86.5433
     111 -86.5354     112 -86.5352     113 -86.5435     114 -86.5599     115 -86.5752
     116 -86.5455     117 -86.5324     118 -86.5324     119 -86.5457     120 -86.5754
     121 -86.5642     122 -86.5393     123 -86.5499     124 -86.5498     125 -86.5395
     126 -86.5642     127 -35.7979     128 -35.7676     129 -36.1983     130 -36.1984
     131 -35.7676     132 -35.7985
 
 
 
 E-fermi :   2.0550     XC(G=0): -10.0062     alpha+bet :-11.5698


 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -36.0578      2.00000
      2     -36.0570      2.00000
      3     -36.0156      2.00000
      4     -36.0152      2.00000
      5     -35.9955      2.00000
      6     -35.9951      2.00000
      7     -35.9871      2.00000
      8     -35.9864      2.00000
      9     -35.9577      2.00000
     10     -35.9572      2.00000
     11     -35.9148      2.00000
     12     -35.9143      2.00000
     13     -35.8225      2.00000
     14     -35.8220      2.00000
     15     -35.7808      2.00000
     16     -35.7807      2.00000
     17     -35.7568      2.00000
     18     -35.7564      2.00000
     19     -35.7452      2.00000
     20     -35.7451      2.00000
     21     -35.7435      2.00000
     22     -35.7433      2.00000
     23     -35.7344      2.00000
     24     -35.7341      2.00000
     25     -35.7271      2.00000
     26     -35.7266      2.00000
     27     -35.7132      2.00000
     28     -35.7125      2.00000
     29     -35.7110      2.00000
     30     -35.7098      2.00000
     31     -18.3194      2.00000
     32     -18.3003      2.00000
     33     -18.2958      2.00000
     34     -18.2803      2.00000
     35     -18.2702      2.00000
     36     -18.2596      2.00000
     37     -18.2580      2.00000
     38     -18.2462      2.00000
     39     -18.2458      2.00000
     40     -18.2230      2.00000
     41     -18.2220      2.00000
     42     -18.1737      2.00000
     43     -18.1672      2.00000
     44     -18.1563      2.00000
     45     -18.1519      2.00000
     46     -18.1490      2.00000
     47     -18.0730      2.00000
     48     -18.0638      2.00000
     49     -17.5647      2.00000
     50     -17.4516      2.00000
     51     -17.4443      2.00000
     52     -17.3000      2.00000
     53     -17.2926      2.00000
     54     -17.2746      2.00000
     55     -17.2451      2.00000
     56     -17.2417      2.00000
     57     -17.2356      2.00000
     58     -17.2350      2.00000
     59     -17.2285      2.00000
     60     -17.2282      2.00000
     61     -17.2099      2.00000
     62     -17.1839      2.00000
     63     -17.1828      2.00000
     64     -17.1803      2.00000
     65     -17.1799      2.00000
     66     -17.1733      2.00000
     67     -17.1610      2.00000
     68     -17.1484      2.00000
     69     -17.1303      2.00000
     70     -17.1126      2.00000
     71     -17.1076      2.00000
     72     -17.1045      2.00000
     73     -17.0871      2.00000
     74     -17.0854      2.00000
     75     -17.0811      2.00000
     76     -17.0788      2.00000
     77     -17.0769      2.00000
     78     -17.0722      2.00000
     79     -17.0718      2.00000
     80     -17.0543      2.00000
     81     -17.0523      2.00000
     82     -17.0452      2.00000
     83     -17.0446      2.00000
     84     -17.0390      2.00000
     85     -17.0389      2.00000
     86     -17.0287      2.00000
     87     -17.0270      2.00000
     88     -17.0048      2.00000
     89     -16.9929      2.00000
     90     -16.9620      2.00000
     91     -16.9615      2.00000
     92     -16.9511      2.00000
     93     -16.9346      2.00000
     94     -16.9292      2.00000
     95     -16.9222      2.00000
     96     -16.9205      2.00000
     97     -16.9105      2.00000
     98     -16.8967      2.00000
     99     -16.8928      2.00000
    100     -16.8886      2.00000
    101     -16.8880      2.00000
    102     -16.8823      2.00000
    103     -16.8805      2.00000
    104     -16.8774      2.00000
    105     -16.8742      2.00000
    106     -16.8671      2.00000
    107     -16.8638      2.00000
    108     -16.8620      2.00000
    109     -16.8571      2.00000
    110     -16.8506      2.00000
    111     -16.8505      2.00000
    112     -16.8465      2.00000
    113     -16.8448      2.00000
    114     -16.8396      2.00000
    115     -16.8362      2.00000
    116     -16.8047      2.00000
    117     -16.8037      2.00000
    118     -16.7911      2.00000
    119     -16.7824      2.00000
    120     -16.7774      2.00000
    121     -16.7712      2.00000
    122     -16.7356      2.00000
    123     -16.7293      2.00000
    124     -16.6997      2.00000
    125     -16.6961      2.00000
    126     -16.6945      2.00000
    127     -16.6878      2.00000
    128     -16.6848      2.00000
    129     -16.6829      2.00000
    130     -16.6754      2.00000
    131     -16.6448      2.00000
    132     -16.6439      2.00000
    133     -16.6393      2.00000
    134     -16.6291      2.00000
    135     -16.6151      2.00000
    136     -16.6123      2.00000
    137     -16.5974      2.00000
    138     -16.5931      2.00000
    139     -15.5860      2.00000
    140     -15.4427      2.00000
    141     -15.4421      2.00000
    142     -15.4339      2.00000
    143     -15.4219      2.00000
    144     -15.3909      2.00000
    145     -15.3806      2.00000
    146     -15.3805      2.00000
    147     -15.3726      2.00000
    148     -15.3571      2.00000
    149     -15.3509      2.00000
    150     -15.3472      2.00000
    151     -15.3255      2.00000
    152     -15.3183      2.00000
    153     -15.3157      2.00000
    154     -15.3031      2.00000
    155     -15.2489      2.00000
    156     -15.2439      2.00000
    157     -15.2381      2.00000
    158     -15.2331      2.00000
    159     -15.2311      2.00000
    160     -15.2225      2.00000
    161     -15.2203      2.00000
    162     -15.2052      2.00000
    163     -15.2037      2.00000
    164     -15.1916      2.00000
    165     -15.1894      2.00000
    166     -15.1880      2.00000
    167     -15.1809      2.00000
    168     -15.1781      2.00000
    169     -15.1715      2.00000
    170     -15.1702      2.00000
    171     -15.1697      2.00000
    172     -15.1614      2.00000
    173     -15.1448      2.00000
    174     -15.1405      2.00000
    175     -15.1108      2.00000
    176     -15.1006      2.00000
    177     -15.0916      2.00000
    178     -15.0885      2.00000
    179     -15.0843      2.00000
    180     -15.0829      2.00000
    181     -15.0795      2.00000
    182     -15.0594      2.00000
    183     -15.0553      2.00000
    184     -15.0427      2.00000
    185     -15.0400      2.00000
    186     -15.0347      2.00000
    187     -15.0332      2.00000
    188     -15.0154      2.00000
    189     -15.0130      2.00000
    190     -14.9609      2.00000
    191     -14.9511      2.00000
    192     -14.9489      2.00000
    193     -14.9317      2.00000
    194     -14.8013      2.00000
    195     -14.7441      2.00000
    196     -14.7200      2.00000
    197     -14.6552      2.00000
    198     -14.6420      2.00000
    199      -5.3274      2.00000
    200      -5.1835      2.00000
    201      -5.1759      2.00000
    202      -4.9995      2.00000
    203      -4.9970      2.00000
    204      -4.9346      2.00000
    205      -4.9251      2.00000
    206      -4.9145      2.00000
    207      -4.9058      2.00000
    208      -4.9056      2.00000
    209      -4.8929      2.00000
    210      -4.8518      2.00000
    211      -4.8457      2.00000
    212      -4.8276      2.00000
    213      -4.8217      2.00000
    214      -4.8196      2.00000
    215      -4.8195      2.00000
    216      -4.8149      2.00000
    217      -3.2834      2.00000
    218      -3.1325      2.00000
    219      -3.0809      2.00000
    220      -3.0734      2.00000
    221      -3.0355      2.00000
    222      -3.0204      2.00000
    223      -3.0191      2.00000
    224      -3.0179      2.00000
    225      -3.0047      2.00000
    226      -2.9950      2.00000
    227      -2.9944      2.00000
    228      -2.9808      2.00000
    229      -2.9777      2.00000
    230      -2.9707      2.00000
    231      -2.9650      2.00000
    232      -2.9334      2.00000
    233      -2.9299      2.00000
    234      -2.9271      2.00000
    235      -2.8658      2.00000
    236      -2.8434      2.00000
    237      -2.8160      2.00000
    238      -2.7791      2.00000
    239      -2.7744      2.00000
    240      -2.7521      2.00000
    241      -2.7487      2.00000
    242      -2.7196      2.00000
    243      -2.6900      2.00000
    244      -2.6583      2.00000
    245      -2.6538      2.00000
    246      -2.6401      2.00000
    247      -2.6380      2.00000
    248      -2.6317      2.00000
    249      -2.6054      2.00000
    250      -2.6004      2.00000
    251      -2.5736      2.00000
    252      -2.5591      2.00000
    253      -2.5526      2.00000
    254      -2.5488      2.00000
    255      -2.5450      2.00000
    256      -2.5412      2.00000
    257      -2.4878      2.00000
    258      -2.4821      2.00000
    259      -2.4713      2.00000
    260      -2.4663      2.00000
    261      -2.4597      2.00000
    262      -2.4517      2.00000
    263      -2.4429      2.00000
    264      -2.4364      2.00000
    265      -2.4215      2.00000
    266      -2.4193      2.00000
    267      -2.4125      2.00000
    268      -2.4102      2.00000
    269      -2.4001      2.00000
    270      -2.3590      2.00000
    271      -2.3395      2.00000
    272      -2.3176      2.00000
    273      -2.3140      2.00000
    274      -2.1555      2.00000
    275      -1.8702      2.00000
    276      -1.7588      2.00000
    277      -1.1052      2.00000
    278      -1.0848      2.00000
    279      -1.0841      2.00000
    280      -1.0645      2.00000
    281      -1.0447      2.00000
    282      -1.0116      2.00000
    283      -0.8844      2.00000
    284      -0.8697      2.00000
    285      -0.8694      2.00000
    286      -0.8611      2.00000
    287      -0.7939      2.00000
    288      -0.7864      2.00000
    289      -0.7410      2.00000
    290      -0.7379      2.00000
    291      -0.7180      2.00000
    292      -0.6937      2.00000
    293      -0.6840      2.00000
    294      -0.6789      2.00000
    295      -0.6762      2.00000
    296      -0.6685      2.00000
    297      -0.6592      2.00000
    298      -0.6149      2.00000
    299      -0.5297      2.00000
    300      -0.5181      2.00000
    301      -0.5095      2.00000
    302      -0.5072      2.00000
    303      -0.5051      2.00000
    304      -0.4969      2.00000
    305      -0.4893      2.00000
    306      -0.4687      2.00000
    307      -0.4631      2.00000
    308      -0.4623      2.00000
    309      -0.4602      2.00000
    310      -0.4496      2.00000
    311      -0.4371      2.00000
    312      -0.4044      2.00000
    313      -0.3985      2.00000
    314      -0.3849      2.00000
    315      -0.3704      2.00000
    316      -0.3551      2.00000
    317      -0.3529      2.00000
    318      -0.3480      2.00000
    319      -0.3458      2.00000
    320      -0.3295      2.00000
    321      -0.3170      2.00000
    322      -0.3098      2.00000
    323      -0.2986      2.00000
    324      -0.2773      2.00000
    325      -0.2677      2.00000
    326      -0.2659      2.00000
    327      -0.2600      2.00000
    328      -0.2449      2.00000
    329      -0.0644      2.00000
    330      -0.0537      2.00000
    331       0.0115      2.00000
    332       0.0212      2.00000
    333       0.0404      2.00000
    334       0.0451      2.00000
    335       0.0474      2.00000
    336       0.0487      2.00000
    337       0.0503      2.00000
    338       0.0941      2.00000
    339       0.1054      2.00000
    340       0.1228      2.00000
    341       0.1235      2.00000
    342       0.1289      2.00000
    343       0.1414      2.00000
    344       0.1774      2.00000
    345       0.1790      2.00000
    346       0.1808      2.00000
    347       0.1936      2.00000
    348       0.2002      2.00000
    349       0.2021      2.00000
    350       0.2023      2.00000
    351       0.2316      2.00000
    352       0.2377      2.00000
    353       0.2544      2.00000
    354       0.2688      2.00000
    355       0.2724      2.00000
    356       0.2810      2.00000
    357       0.2845      2.00000
    358       0.3050      2.00000
    359       0.3780      2.00000
    360       0.3900      2.00000
    361       0.3999      2.00000
    362       0.4058      2.00000
    363       0.4247      2.00000
    364       0.4597      2.00000
    365       0.4700      2.00000
    366       0.6834      2.00000
    367       0.8775      2.00000
    368       0.8850      2.00000
    369       0.9248      2.00000
    370       0.9339      2.00000
    371       0.9519      2.00000
    372       0.9655      2.00000
    373       0.9730      2.00000
    374       0.9748      2.00000
    375       0.9898      2.00000
    376       0.9946      2.00000
    377       1.0209      2.00000
    378       1.0323      2.00000
    379       1.0648      2.00000
    380       1.1174      2.00000
    381       1.1383      2.00000
    382       1.1872      2.00000
    383       1.1904      2.00000
    384       1.2087      2.00000
    385       1.2383      2.00000
    386       1.2505      2.00000
    387       1.2524      2.00000
    388       1.2528      2.00000
    389       1.2532      2.00000
    390       1.2609      2.00000
    391       1.2662      2.00000
    392       1.2718      2.00000
    393       1.2945      2.00000
    394       1.3039      2.00000
    395       1.3090      2.00000
    396       1.3111      2.00000
    397       1.3163      2.00000
    398       1.3367      2.00000
    399       1.3574      2.00000
    400       1.3784      2.00000
    401       1.3888      2.00000
    402       1.3921      2.00000
    403       1.3976      2.00000
    404       1.4203      2.00000
    405       1.4269      2.00000
    406       1.4505      2.00000
    407       1.4512      2.00000
    408       1.4836      2.00000
    409       1.4905      2.00000
    410       1.5243      2.00000
    411       1.5363      2.00000
    412       1.5458      2.00000
    413       1.5652      2.00000
    414       1.5743      2.00000
    415       1.6249      2.00000
    416       1.6285      2.00000
    417       1.6486      2.00000
    418       1.6559      2.00000
    419       1.6612      2.00000
    420       1.6752      2.00000
    421       1.6816      2.00000
    422       1.6944      2.00000
    423       1.6997      2.00000
    424       1.7180      2.00000
    425       1.7255      2.00000
    426       1.7281      2.00000
    427       1.7288      2.00000
    428       1.7418      2.00000
    429       1.7717      2.00000
    430       1.7786      2.00000
    431       1.8025      2.00000
    432       1.8094      2.00000
    433       7.1057      0.00000
    434       7.7298      0.00000
    435       7.7784      0.00000
    436       8.1722      0.00000
    437       8.3914      0.00000
    438       8.4758      0.00000
    439       8.4964      0.00000
    440       8.5080      0.00000
    441       8.5504      0.00000
    442       8.5662      0.00000
    443       8.5758      0.00000
    444       8.5830      0.00000
    445       8.5851      0.00000
    446       8.6328      0.00000
    447       8.6400      0.00000
    448       8.6507      0.00000
    449       8.6846      0.00000
    450       8.7064      0.00000
    451       8.7149      0.00000
    452       8.7178      0.00000
    453       8.7231      0.00000
    454       8.7348      0.00000
    455       8.7451      0.00000
    456       8.7680      0.00000
    457       8.8671      0.00000
    458       8.9297      0.00000
    459       8.9300      0.00000
    460       8.9593      0.00000
    461       9.0229      0.00000
    462       9.0325      0.00000
    463       9.0331      0.00000
    464       9.0482      0.00000
    465       9.0561      0.00000
    466       9.0689      0.00000
    467       9.0706      0.00000
    468       9.0833      0.00000
    469       9.0943      0.00000
    470       9.1354      0.00000
    471       9.1456      0.00000
    472       9.1675      0.00000
    473       9.1844      0.00000
    474       9.2088      0.00000
    475       9.2210      0.00000
    476       9.2416      0.00000
    477       9.2434      0.00000
    478       9.2505      0.00000
    479       9.2511      0.00000
    480       9.2607      0.00000
    481       9.2691      0.00000
    482       9.2734      0.00000
    483       9.2862      0.00000
    484       9.2937      0.00000
    485       9.3110      0.00000
    486       9.3323      0.00000
    487       9.3598      0.00000
    488       9.3733      0.00000
    489       9.3837      0.00000
    490       9.4729      0.00000
    491       9.5009      0.00000
    492       9.5055      0.00000
    493       9.5094      0.00000
    494       9.5182      0.00000
    495       9.5190      0.00000
    496       9.5396      0.00000
    497       9.5410      0.00000
    498       9.5522      0.00000
    499       9.5602      0.00000
    500       9.5629      0.00000
    501       9.5668      0.00000
    502       9.5743      0.00000
    503       9.6004      0.00000
    504       9.6060      0.00000
    505       9.6083      0.00000
    506       9.6342      0.00000
    507       9.6386      0.00000
    508       9.6443      0.00000
    509       9.6501      0.00000
    510       9.6547      0.00000
    511       9.6556      0.00000
    512       9.6849      0.00000
    513       9.6926      0.00000
    514       9.7030      0.00000
    515       9.7215      0.00000
    516       9.7248      0.00000
    517       9.7292      0.00000
    518       9.7612      0.00000
    519       9.7663      0.00000
    520       9.7889      0.00000
    521       9.8175      0.00000
    522       9.8240      0.00000

 k-point     2 :       0.5000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -36.0578      2.00000
      2     -36.0570      2.00000
      3     -36.0156      2.00000
      4     -36.0152      2.00000
      5     -35.9955      2.00000
      6     -35.9951      2.00000
      7     -35.9871      2.00000
      8     -35.9864      2.00000
      9     -35.9577      2.00000
     10     -35.9572      2.00000
     11     -35.9148      2.00000
     12     -35.9143      2.00000
     13     -35.8225      2.00000
     14     -35.8220      2.00000
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    162     -15.2157      2.00000
    163     -15.2128      2.00000
    164     -15.2091      2.00000
    165     -15.1966      2.00000
    166     -15.1898      2.00000
    167     -15.1803      2.00000
    168     -15.1753      2.00000
    169     -15.1654      2.00000
    170     -15.1636      2.00000
    171     -15.1281      2.00000
    172     -15.1251      2.00000
    173     -15.1168      2.00000
    174     -15.1094      2.00000
    175     -15.1089      2.00000
    176     -15.0973      2.00000
    177     -15.0859      2.00000
    178     -15.0845      2.00000
    179     -15.0710      2.00000
    180     -15.0685      2.00000
    181     -15.0656      2.00000
    182     -15.0590      2.00000
    183     -15.0532      2.00000
    184     -15.0484      2.00000
    185     -15.0477      2.00000
    186     -15.0401      2.00000
    187     -15.0395      2.00000
    188     -14.9995      2.00000
    189     -14.9992      2.00000
    190     -14.9743      2.00000
    191     -14.9542      2.00000
    192     -14.9510      2.00000
    193     -14.9040      2.00000
    194     -14.7852      2.00000
    195     -14.7277      2.00000
    196     -14.7140      2.00000
    197     -14.6550      2.00000
    198     -14.6457      2.00000
    199      -5.1932      2.00000
    200      -5.1250      2.00000
    201      -5.0886      2.00000
    202      -5.0742      2.00000
    203      -5.0076      2.00000
    204      -5.0042      2.00000
    205      -4.9948      2.00000
    206      -4.9278      2.00000
    207      -4.9254      2.00000
    208      -4.9244      2.00000
    209      -4.9107      2.00000
    210      -4.9049      2.00000
    211      -4.8576      2.00000
    212      -4.8375      2.00000
    213      -4.8286      2.00000
    214      -4.7934      2.00000
    215      -4.7815      2.00000
    216      -4.7407      2.00000
    217      -3.3139      2.00000
    218      -3.3057      2.00000
    219      -3.2407      2.00000
    220      -3.2259      2.00000
    221      -3.2029      2.00000
    222      -3.1952      2.00000
    223      -3.1764      2.00000
    224      -2.9952      2.00000
    225      -2.9871      2.00000
    226      -2.9774      2.00000
    227      -2.9681      2.00000
    228      -2.9565      2.00000
    229      -2.9510      2.00000
    230      -2.9113      2.00000
    231      -2.8971      2.00000
    232      -2.8901      2.00000
    233      -2.8726      2.00000
    234      -2.8663      2.00000
    235      -2.8548      2.00000
    236      -2.8478      2.00000
    237      -2.8461      2.00000
    238      -2.8248      2.00000
    239      -2.8183      2.00000
    240      -2.8055      2.00000
    241      -2.7915      2.00000
    242      -2.7899      2.00000
    243      -2.7526      2.00000
    244      -2.6735      2.00000
    245      -2.6600      2.00000
    246      -2.6496      2.00000
    247      -2.6329      2.00000
    248      -2.6183      2.00000
    249      -2.6138      2.00000
    250      -2.6095      2.00000
    251      -2.5860      2.00000
    252      -2.5781      2.00000
    253      -2.5618      2.00000
    254      -2.5384      2.00000
    255      -2.4907      2.00000
    256      -2.4737      2.00000
    257      -2.4639      2.00000
    258      -2.4518      2.00000
    259      -2.4509      2.00000
    260      -2.4332      2.00000
    261      -2.4242      2.00000
    262      -2.4191      2.00000
    263      -2.4144      2.00000
    264      -2.3734      2.00000
    265      -2.3719      2.00000
    266      -2.3449      2.00000
    267      -2.3447      2.00000
    268      -2.3343      2.00000
    269      -2.3319      2.00000
    270      -2.3215      2.00000
    271      -2.2817      2.00000
    272      -2.2757      2.00000
    273      -2.2080      2.00000
    274      -2.1470      2.00000
    275      -1.8720      2.00000
    276      -1.7352      2.00000
    277      -1.0625      2.00000
    278      -1.0014      2.00000
    279      -0.9937      2.00000
    280      -0.9802      2.00000
    281      -0.9799      2.00000
    282      -0.9728      2.00000
    283      -0.9529      2.00000
    284      -0.8402      2.00000
    285      -0.8369      2.00000
    286      -0.8163      2.00000
    287      -0.8006      2.00000
    288      -0.7967      2.00000
    289      -0.7776      2.00000
    290      -0.7744      2.00000
    291      -0.7515      2.00000
    292      -0.6848      2.00000
    293      -0.6766      2.00000
    294      -0.6170      2.00000
    295      -0.6142      2.00000
    296      -0.5934      2.00000
    297      -0.5804      2.00000
    298      -0.5758      2.00000
    299      -0.5633      2.00000
    300      -0.5516      2.00000
    301      -0.5489      2.00000
    302      -0.5380      2.00000
    303      -0.5262      2.00000
    304      -0.4897      2.00000
    305      -0.4847      2.00000
    306      -0.4835      2.00000
    307      -0.4740      2.00000
    308      -0.4662      2.00000
    309      -0.4586      2.00000
    310      -0.4545      2.00000
    311      -0.4317      2.00000
    312      -0.4243      2.00000
    313      -0.4163      2.00000
    314      -0.3993      2.00000
    315      -0.3960      2.00000
    316      -0.3499      2.00000
    317      -0.3452      2.00000
    318      -0.3350      2.00000
    319      -0.3200      2.00000
    320      -0.3147      2.00000
    321      -0.3079      2.00000
    322      -0.2952      2.00000
    323      -0.2813      2.00000
    324      -0.2529      2.00000
    325      -0.2490      2.00000
    326      -0.2437      2.00000
    327      -0.2080      2.00000
    328      -0.1988      2.00000
    329      -0.1942      2.00000
    330      -0.1555      2.00000
    331      -0.1045      2.00000
    332      -0.0938      2.00000
    333      -0.0484      2.00000
    334      -0.0467      2.00000
    335      -0.0431      2.00000
    336      -0.0325      2.00000
    337       0.0255      2.00000
    338       0.0465      2.00000
    339       0.0628      2.00000
    340       0.0937      2.00000
    341       0.1124      2.00000
    342       0.1160      2.00000
    343       0.1517      2.00000
    344       0.1522      2.00000
    345       0.1636      2.00000
    346       0.1683      2.00000
    347       0.1719      2.00000
    348       0.1859      2.00000
    349       0.2077      2.00000
    350       0.2214      2.00000
    351       0.2247      2.00000
    352       0.2325      2.00000
    353       0.2742      2.00000
    354       0.3074      2.00000
    355       0.3134      2.00000
    356       0.3373      2.00000
    357       0.3379      2.00000
    358       0.4189      2.00000
    359       0.4358      2.00000
    360       0.4532      2.00000
    361       0.4738      2.00000
    362       0.4969      2.00000
    363       0.5039      2.00000
    364       0.5086      2.00000
    365       0.5195      2.00000
    366       0.5622      2.00000
    367       0.8367      2.00000
    368       0.8771      2.00000
    369       0.9175      2.00000
    370       0.9266      2.00000
    371       0.9373      2.00000
    372       0.9587      2.00000
    373       0.9911      2.00000
    374       1.0360      2.00000
    375       1.0662      2.00000
    376       1.0693      2.00000
    377       1.0925      2.00000
    378       1.1022      2.00000
    379       1.1391      2.00000
    380       1.1479      2.00000
    381       1.1552      2.00000
    382       1.1647      2.00000
    383       1.1758      2.00000
    384       1.1849      2.00000
    385       1.1918      2.00000
    386       1.2149      2.00000
    387       1.2306      2.00000
    388       1.2325      2.00000
    389       1.2393      2.00000
    390       1.2434      2.00000
    391       1.2574      2.00000
    392       1.2715      2.00000
    393       1.2940      2.00000
    394       1.2966      2.00000
    395       1.3136      2.00000
    396       1.3164      2.00000
    397       1.3316      2.00000
    398       1.3435      2.00000
    399       1.3479      2.00000
    400       1.3654      2.00000
    401       1.3725      2.00000
    402       1.3884      2.00000
    403       1.4057      2.00000
    404       1.4144      2.00000
    405       1.4342      2.00000
    406       1.4424      2.00000
    407       1.4720      2.00000
    408       1.4761      2.00000
    409       1.4827      2.00000
    410       1.4830      2.00000
    411       1.5070      2.00000
    412       1.5190      2.00000
    413       1.5459      2.00000
    414       1.5522      2.00000
    415       1.5523      2.00000
    416       1.5678      2.00000
    417       1.5691      2.00000
    418       1.5856      2.00000
    419       1.5958      2.00000
    420       1.6025      2.00000
    421       1.6107      2.00000
    422       1.6323      2.00000
    423       1.6365      2.00000
    424       1.6629      2.00000
    425       1.6662      2.00000
    426       1.7402      2.00000
    427       1.7685      2.00000
    428       1.7836      2.00000
    429       1.7983      2.00000
    430       1.7984      2.00000
    431       1.8044      2.00000
    432       1.8172      2.00000
    433       7.6481      0.00000
    434       8.1101      0.00000
    435       8.1496      0.00000
    436       8.1782      0.00000
    437       8.1900      0.00000
    438       8.4198      0.00000
    439       8.4406      0.00000
    440       8.4501      0.00000
    441       8.4687      0.00000
    442       8.4801      0.00000
    443       8.5220      0.00000
    444       8.5509      0.00000
    445       8.5550      0.00000
    446       8.6018      0.00000
    447       8.6324      0.00000
    448       8.6515      0.00000
    449       8.6641      0.00000
    450       8.7609      0.00000
    451       8.7741      0.00000
    452       8.7924      0.00000
    453       8.8250      0.00000
    454       8.8477      0.00000
    455       8.8717      0.00000
    456       8.8761      0.00000
    457       8.8933      0.00000
    458       8.9047      0.00000
    459       8.9234      0.00000
    460       8.9278      0.00000
    461       8.9384      0.00000
    462       8.9739      0.00000
    463       8.9749      0.00000
    464       8.9854      0.00000
    465       9.0239      0.00000
    466       9.0773      0.00000
    467       9.0779      0.00000
    468       9.0932      0.00000
    469       9.1257      0.00000
    470       9.1444      0.00000
    471       9.1460      0.00000
    472       9.1614      0.00000
    473       9.1657      0.00000
    474       9.1774      0.00000
    475       9.2160      0.00000
    476       9.2305      0.00000
    477       9.2324      0.00000
    478       9.2469      0.00000
    479       9.2582      0.00000
    480       9.2755      0.00000
    481       9.3012      0.00000
    482       9.3210      0.00000
    483       9.3246      0.00000
    484       9.3476      0.00000
    485       9.3554      0.00000
    486       9.3584      0.00000
    487       9.3677      0.00000
    488       9.3824      0.00000
    489       9.3918      0.00000
    490       9.4033      0.00000
    491       9.4060      0.00000
    492       9.4115      0.00000
    493       9.4312      0.00000
    494       9.4413      0.00000
    495       9.4417      0.00000
    496       9.4426      0.00000
    497       9.4622      0.00000
    498       9.4691      0.00000
    499       9.4815      0.00000
    500       9.4873      0.00000
    501       9.4888      0.00000
    502       9.5001      0.00000
    503       9.5135      0.00000
    504       9.5478      0.00000
    505       9.5579      0.00000
    506       9.5788      0.00000
    507       9.5837      0.00000
    508       9.6130      0.00000
    509       9.6396      0.00000
    510       9.6525      0.00000
    511       9.6733      0.00000
    512       9.6921      0.00000
    513       9.7070      0.00000
    514       9.7071      0.00000
    515       9.7387      0.00000
    516       9.7502      0.00000
    517       9.7568      0.00000
    518       9.7874      0.00000
    519       9.8125      0.00000
    520       9.8383      0.00000
    521       9.8406      0.00000
    522       9.8696      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
 12.377 -15.075   0.024  -0.065  -0.043  -0.030   0.082   0.055
-15.075  18.382  -0.031   0.082   0.055   0.039  -0.104  -0.070
  0.024  -0.031  -8.569   0.026   0.020  10.311  -0.035  -0.027
 -0.065   0.082   0.026  -8.644  -0.054  -0.035  10.411   0.072
 -0.043   0.055   0.020  -0.054  -8.600  -0.027   0.072  10.353
 -0.030   0.039  10.311  -0.035  -0.027 -12.258   0.047   0.037
  0.082  -0.104  -0.035  10.411   0.072   0.047 -12.392  -0.097
  0.055  -0.070  -0.027   0.072  10.353   0.037  -0.097 -12.315
 total augmentation occupancy for first ion, spin component:           1
  2.915   0.520  -0.090   0.246   0.167  -0.039   0.108   0.073
  0.520   0.137  -0.085   0.230   0.155  -0.021   0.060   0.040
 -0.090  -0.085   2.209  -0.038  -0.044   0.263  -0.037  -0.031
  0.246   0.230  -0.038   2.372   0.111  -0.037   0.374   0.080
  0.167   0.155  -0.044   0.111   2.261  -0.031   0.080   0.307
 -0.039  -0.021   0.263  -0.037  -0.031   0.036  -0.011  -0.009
  0.108   0.060  -0.037   0.374   0.080  -0.011   0.069   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    0.44: real time    0.44
    STRESS:  cpu time    1.33: real time    1.33
    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  3158.96112  3158.96112  3158.96112
  Ewald  -16830.10612-16858.20521-15854.71635    17.73315    23.89526   -56.42996
  Hartree  5622.80621  5607.62338  6058.78104     8.15036    12.31070   -11.42705
  E(xc)   -4053.13575 -4053.27680 -4048.54297     0.05826     0.01163    -0.26747
  Local   -2054.08849 -2016.53478 -3386.40524   -24.89562   -36.46328    50.68058
  n-local -2180.17531 -2181.04035 -2195.64512    -0.03018     0.44802     0.29483
  augment  1163.92129  1164.38726  1164.14060    -0.02352    -0.01336     1.05947
  Kinetic 15124.98317 15134.26894 15057.57932    -0.55653    -0.41958    16.61510
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total     -46.83389   -43.81644   -45.84760     0.43592    -0.23061     0.52548
  in kB     -45.79760   -42.84692   -44.83313     0.42628    -0.22551     0.51385
  external pressure =      -44.49 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
 -----------------------------------------------------------------------------------------------
   0.863E+02 -.453E+00 0.101E+03   -.104E+03 0.103E+02 -.127E+03   0.177E+02 -.989E+01 0.265E+02   -.957E-03 -.261E-03 -.147E-03
   0.841E+02 -.272E+01 0.916E+02   -.995E+02 0.140E+02 -.119E+03   0.153E+02 -.113E+02 0.276E+02   -.442E-03 0.157E-03 0.147E-03
   0.934E+02 0.586E+01 0.112E+03   -.111E+03 0.323E+01 -.139E+03   0.179E+02 -.910E+01 0.269E+02   -.642E-03 -.403E-03 0.714E-03
   -.934E+02 -.586E+01 -.112E+03   0.111E+03 -.323E+01 0.139E+03   -.179E+02 0.910E+01 -.269E+02   0.659E-03 0.505E-03 -.694E-03
   -.841E+02 0.271E+01 -.916E+02   0.995E+02 -.140E+02 0.119E+03   -.154E+02 0.113E+02 -.276E+02   0.512E-03 -.661E-04 -.111E-03
   -.862E+02 0.469E+00 -.101E+03   0.104E+03 -.103E+02 0.127E+03   -.177E+02 0.989E+01 -.265E+02   0.100E-02 0.364E-03 0.143E-03
   -.443E+02 0.736E+02 0.998E+02   0.440E+02 -.929E+02 -.127E+03   0.275E+00 0.193E+02 0.276E+02   -.729E-03 0.496E-03 0.128E-03
   -.403E+02 0.742E+02 0.931E+02   0.387E+02 -.933E+02 -.121E+03   0.166E+01 0.191E+02 0.277E+02   -.289E-03 0.689E-03 0.777E-04
   -.512E+02 0.776E+02 0.111E+03   0.522E+02 -.974E+02 -.138E+03   -.102E+01 0.198E+02 0.269E+02   -.527E-03 0.536E-04 -.235E-03
   0.512E+02 -.776E+02 -.111E+03   -.522E+02 0.974E+02 0.138E+03   0.103E+01 -.198E+02 -.269E+02   0.436E-03 -.522E-04 0.290E-03
   0.403E+02 -.742E+02 -.931E+02   -.387E+02 0.933E+02 0.121E+03   -.165E+01 -.191E+02 -.277E+02   0.165E-03 -.706E-03 -.826E-04
   0.443E+02 -.736E+02 -.998E+02   -.440E+02 0.929E+02 0.127E+03   -.276E+00 -.193E+02 -.276E+02   0.617E-03 -.511E-03 -.148E-03
   -.429E+02 -.767E+02 0.991E+02   0.602E+02 0.860E+02 -.127E+03   -.173E+02 -.934E+01 0.275E+02   0.187E-03 -.256E-03 0.154E-03
   -.431E+02 -.720E+02 0.928E+02   0.603E+02 0.798E+02 -.121E+03   -.172E+02 -.778E+01 0.278E+02   0.234E-03 -.493E-04 -.964E-05
   -.419E+02 -.847E+02 0.111E+03   0.588E+02 0.951E+02 -.138E+03   -.169E+02 -.104E+02 0.270E+02   0.187E-03 -.273E-03 0.293E-03
   0.419E+02 0.847E+02 -.111E+03   -.588E+02 -.951E+02 0.138E+03   0.169E+02 0.104E+02 -.270E+02   -.127E-03 0.202E-03 -.266E-03
   0.431E+02 0.720E+02 -.929E+02   -.603E+02 -.798E+02 0.121E+03   0.172E+02 0.778E+01 -.278E+02   -.200E-03 -.578E-04 0.587E-04
   0.429E+02 0.767E+02 -.991E+02   -.602E+02 -.860E+02 0.127E+03   0.173E+02 0.934E+01 -.275E+02   -.120E-03 0.186E-03 -.166E-03
   -.864E+02 -.168E+01 0.972E+02   0.103E+03 -.872E+01 -.125E+03   -.162E+02 0.104E+02 0.275E+02   -.430E-03 -.595E-03 -.920E-03
   -.104E+03 -.755E+01 0.106E+03   0.123E+03 -.109E+01 -.132E+03   -.184E+02 0.864E+01 0.265E+02   -.805E-03 -.184E-03 -.246E-03
   -.887E+02 -.445E+01 0.106E+03   0.105E+03 -.603E+01 -.134E+03   -.158E+02 0.105E+02 0.274E+02   -.104E-03 0.152E-03 0.249E-03
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   0.128E+01 0.272E+00 -.722E+02   -.148E+01 -.317E+00 0.801E+02   0.194E+00 0.478E-01 -.785E+01   0.875E-05 0.123E-04 0.506E-04
 -----------------------------------------------------------------------------------------------
   0.156E-01 -.131E-01 0.148E-01   -.294E-12 0.268E-12 -.682E-12   -.162E-01 0.138E-01 -.150E-01   -.141E-03 -.811E-04 0.101E-03
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      2.81820      0.69243      0.50326         0.000118     -0.006540      0.010979
      2.95306      0.74593      7.35528        -0.004959      0.003349      0.006346
      2.81575      0.67120     14.31998        -0.005681     -0.009761      0.008530
      1.96170      7.60111      6.41468         0.004694      0.009488     -0.009352
      1.82456      7.52651     13.37923         0.005610     -0.004470     -0.004828
      1.95949      7.58020     20.23125         0.000336      0.005916     -0.010872
      7.50836      2.14765      0.45900        -0.010722      0.000571     -0.006057
      7.44174      2.17368      7.36705        -0.001071      0.004483     -0.004178
      7.55886      2.12631     14.31442        -0.007178      0.000599     -0.000554
     -2.78135      6.14618      6.42009         0.007565      0.000831      0.002318
     -2.66413      6.09883     13.36748         0.001386     -0.004311      0.004703
     -2.73091      6.12477     20.27561         0.010913     -0.000228      0.005864
      3.94951      5.40958      0.44956        -0.005507     -0.014602      0.005933
      3.94480      5.34456      7.36016        -0.003424     -0.002271      0.002518
      3.94144      5.44962     14.29469         0.006153      0.000677     -0.005269
      0.83609      2.82280      6.43984        -0.006293     -0.000126      0.004949
      0.83284      2.92780     13.37437         0.001799      0.002141     -0.000588
      0.82787      2.86277     20.28493         0.004615      0.014282     -0.004142
      1.86790      7.55273      3.90985        -0.001841     -0.010402     -0.008090
      1.98432      7.62312     10.88504        -0.008593     -0.005066     -0.002907
      1.84790      7.53816     17.72857         0.008237     -0.000271     -0.012536
      2.92943      0.73421      3.00598        -0.006936     -0.001124      0.009985
      2.79322      0.64929      9.84948         0.008320      0.004552      0.003270
      2.90969      0.71968     16.82479         0.001751      0.009748      0.007694
     -2.68203      6.11595      3.92231        -0.006695      0.004891      0.000034
     -2.78162      6.16811     10.86870        -0.005472      0.008107      0.005133
     -2.77370      6.17743     17.77093        -0.008977      0.004323     -0.001521
      7.55108      2.09510      2.96369         0.009346     -0.003497      0.000604
      7.55931      2.10429      9.86581         0.005997     -0.007893     -0.004815
      7.45956      2.15647     16.81222         0.006692     -0.004559      0.000009
      0.82574      2.88725      3.93977         0.003975     -0.001955      0.001752
      0.82367      2.74986     10.87907         0.005990     -0.000627     -0.001028
      0.83624      2.77377     17.78308        -0.004165      0.004163     -0.005545
      3.94127      5.49851      2.95145         0.003464     -0.004154      0.005031
      3.95392      5.52258      9.85548        -0.006055      0.000980      0.001730
      3.95177      5.38515     16.79477        -0.005058      0.001452     -0.003516
     -0.85458      4.03160      1.73708        -0.006738      0.006409      0.003302
     -0.84047      4.02117      8.62916         0.007421      0.006427      0.003435
     -0.84768      4.03911     15.57820        -0.000062      0.004718      0.000302
      5.62529      4.23327      5.15640         0.001458     -0.003230     -0.000484
      5.61809      4.25130     12.10541        -0.005541     -0.005034     -0.003444
      5.63192      4.24090     18.99749         0.008026     -0.005227     -0.003517
      1.70436      5.50973      1.70565         0.009365      0.004609      0.001474
      1.71279      5.53742      8.62909        -0.007201      0.005016     -0.005649
      1.70696      5.50411     15.54910        -0.003807      0.009276     -0.002017
      3.07063      2.76829      5.18541        -0.000175     -0.007754      0.001900
      3.06485      2.73492     12.10545         0.003582     -0.003849      0.005893
      3.07311      2.76279     19.02892        -0.011450     -0.003954     -0.001341
     -0.88232      6.98748      1.73763         0.000486     -0.000389     -0.006420
     -0.87142      6.98311      8.61275         0.000517      0.005168      0.002318
     -0.85548      6.99642     15.55826         0.000229     -0.001823      0.001229
      5.63314      1.27604      5.17636        -0.000051     -0.000388     -0.001563
      5.64905      1.28939     12.12182         0.000069     -0.009747     -0.002431
      5.65976      1.28500     18.99686         0.000275     -0.002553      0.006523
      5.03309      1.01045      1.66923        -0.014372     -0.000550      0.006569
      5.02971      1.01546      8.72456         0.008477      0.003969     -0.005502
      5.01380      1.04288     15.50462        -0.010740     -0.010934     -0.001817
     -0.23625      7.22964      5.22989         0.007782      0.008875      0.001817
     -0.25211      7.25702     12.01002        -0.010466     -0.005835      0.005586
     -0.25558      7.26201     19.06554         0.013917     -0.000242     -0.006876
      6.14436      3.80308      1.76128        -0.007163      0.015445      0.003941
      6.15099      3.84998      8.70600         0.010117     -0.004965      0.004019
      6.14648      3.84201     15.51176        -0.003619      0.003518      0.004749
     -1.36889      4.43049      5.22286         0.003695     -0.002772     -0.004737
     -1.37338      4.42248     12.02863        -0.007627      0.003940     -0.004164
     -1.36696      4.46937     18.97317         0.006606     -0.014476     -0.003911
      3.17627      3.41373      1.75557         0.009544     -0.013794      0.003636
      3.14491      3.40771      8.72946        -0.000425      0.002026     -0.000380
      3.15330      3.38926     15.51681         0.003107      0.006234      0.001984
      1.62424      4.88313      5.21765        -0.003655     -0.004636     -0.001963
      1.63273      4.86469     12.00513        -0.000415     -0.001421      0.000816
      1.60104      4.85864     18.97898        -0.009770      0.014919     -0.003701
      0.05614      0.00650      1.61242         0.013440     -0.012078     -0.010301
      0.00089      0.00237      8.26587        -0.005397      0.002581      0.003180
     -4.79046      8.26759     15.79473        -0.001901     -0.000735     -0.010555
      0.01577      0.00481      4.93992         0.002121      0.000888      0.007371
     -4.77543      8.27005     12.46858         0.005289     -0.002569     -0.001177
     -0.05502     -0.00655     19.12215        -0.014832      0.012109      0.013831
      1.20844      2.13621      1.77878        -0.007672      0.009325     -0.003789
      1.18679      2.04263      8.65056         0.002706     -0.001446     -0.001669
      1.18352      2.07276     15.54555         0.000702     -0.002462      0.006088
      3.59397      6.19962      5.18900        -0.000480      0.002448     -0.005771
      3.59081      6.22982     12.08397        -0.002419      0.001236      0.001398
      3.56900      6.13592     18.95573         0.007859     -0.009575      0.003661
      7.18970     -0.01076      1.72575         0.007054      0.005451     -0.009603
      7.19158      0.00390      8.64788         0.003295     -0.001739      0.000334
      7.14307      0.00560     15.53930         0.001982      0.000998     -0.001599
      2.41051     -0.00558      5.19526        -0.002052     -0.000355      0.001562
     -2.41399      8.26852     12.08668        -0.003500      0.002090     -0.000514
      2.36371      0.01079     19.00896        -0.007068     -0.005237      0.009743
     -3.56020      6.14985      1.76056        -0.003987     -0.002326      0.006107
      5.95474      6.22907      8.64435         0.001253     -0.002672     -0.004666
     -3.58103      6.20337     15.53689         0.004339     -0.001997      0.004035
     -1.19360      2.06914      5.19767        -0.004883      0.001652     -0.003963
     -1.17713      2.04336     12.09018        -0.001830      0.002477      0.004728
     -1.21458      2.12272     18.97399         0.003793      0.002109     -0.006300
      0.00555      5.50136      6.92812        -0.003469      0.001573     -0.002442
      0.00467      5.51166     13.81192        -0.005290     -0.004934     -0.000199
     -0.01496      5.50611      0.01220        -0.009350     -0.007201      0.001356
      4.77293      2.76078      6.92265         0.005144      0.004890      0.000177
      4.77209      2.77113     13.80640         0.003632     -0.001748      0.002544
      4.79231      2.76623     20.72243         0.009307      0.007207     -0.001822
      4.76095      2.70801      3.47176         0.009747      0.002001     -0.006996
      4.78854      2.75801     10.40397        -0.004766     -0.006929     -0.001579
      4.77431      2.74584     17.27316         0.006656      0.003503      0.001551
      0.00312      5.52661      3.46138        -0.006743     -0.003752     -0.001513
     -0.01093      5.51440     10.33059         0.004815      0.006992      0.001407
      0.01659      5.56454     17.26279        -0.009885     -0.002362      0.007592
      3.66921      0.24816      1.72681         0.010482      0.005987     -0.019170
      3.67427      0.24440      8.63600        -0.008579     -0.004877      0.002864
      3.66525      0.25255     15.55129         0.017582      0.012617     -0.015712
      1.11226      8.01983      5.18330        -0.014003     -0.007501      0.017137
      1.10330      8.02796     12.09856         0.009311      0.012073     -0.004678
      1.10830      8.02424     19.00773        -0.012258     -0.000718      0.021488
      7.50736      3.03845      1.73019         0.015935     -0.000646      0.004167
      7.49656      3.05839      8.64143        -0.015899     -0.001345      0.001074
      7.50090      3.06412     15.55170         0.004704     -0.002928     -0.006114
     -2.72333      5.20838      5.18289        -0.005600     -0.000653      0.004510
     -2.71886      5.21407     12.09313         0.010802      0.000768     -0.001585
     -2.72997      5.23405     19.00435        -0.016254     -0.001895     -0.003440
      3.16053      4.97620      1.71486        -0.008721      0.019262     -0.011213
      3.15571      4.96785      8.64337         0.009698     -0.002645     -0.007543
      3.15226      4.95118     15.53599         0.002144     -0.006297      0.008017
      1.62521      3.32125      5.19848         0.003849      0.003124     -0.005999
      1.62184      3.30455     12.09123        -0.004526      0.001038      0.004555
      1.61683      3.29619     19.01969         0.012530     -0.020401      0.010414
      0.04006      0.01123      3.96036         0.002885     -0.003711     -0.008670
     -4.77039      8.26880     13.44666        -0.004865      0.000312      0.000556
      9.10446     -0.03410     20.01791         0.015113     -0.004429     -0.009457
      0.44730      0.03399      0.71608        -0.013568      0.004441      0.006017
      9.54800      0.00360      7.28782         0.004832     -0.000302     -0.002253
     -4.81485      8.26122     16.77422        -0.002929      0.003637      0.011665
 -----------------------------------------------------------------------------------
    total drift:                               -0.000691      0.000629     -0.000070


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -934.62758904 eV

  energy  without entropy=     -934.62758904  energy(sigma->0) =     -934.62758904
 
 d Force = 0.1755845E-03[ 0.163E-03, 0.188E-03]  d Energy = 0.1783152E-03-0.273E-05
 d Force = 0.6202777E-02[ 0.617E-02, 0.623E-02]  d Ewald  = 0.6202979E-02-0.201E-06


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.04: real time    0.04


--------------------------------------------------------------------------------------------------------


 stress matrix after NEB project (eV)
    -46.83389      0.43592      0.52548
      0.43592    -43.81644     -0.23061
      0.52548     -0.23061    -45.84760
  FORCES: max atom, RMS     0.026743    0.011508
  FORCE total and by dimension    0.132213    0.021488
  Stress total and by dimension   78.843739   46.833889
 Conjugate gradient step on ions:
 trial-energy change:   -0.000178  1 .order   -0.000176   -0.000188   -0.000163
  (g-gl).g = 0.459E-03      g.g   = 0.515E-03  gl.gl    = 0.289E-03
 g(Force)  = 0.515E-03   g(Stress)= 0.000E+00 ortho     = 0.603E-04
 gamma     =   1.58930
 trial     =   0.30738
 opt step  =   1.22951  (harmonic =   2.36519) maximal distance =0.00123935
 next E    =  -934.628133   (d E  =  -0.00072)


--------------------------------------------------------------------------------------------------------


    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   :      61322.06 KBytes
  max/ min on nodes  :       5747.59       4784.55

    ORTHCH:  cpu time    0.24: real time    0.25
     LOOP+:  cpu time    9.10: real time    9.14


----------------------------------------- Iteration   60(   1)  ---------------------------------------


    POTLOK:  cpu time    0.03: real time    0.03
    SETDIJ:  cpu time    0.01: real time    0.01
     EDDAV:  cpu time    1.74: real time    1.75
       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    1.83: real time    1.83

 eigenvalue-minimisations  :  4176
 total energy-change (2. order) : 0.8873933E-04  (-0.2195365E-01)
 number of electron     864.0000020 magnetization 
 augmentation part      122.8602400 magnetization 

 Broyden mixing:
  rms(total) = 0.10679E-01    rms(broyden)= 0.10636E-01
  rms(prec ) = 0.10863E-01
  weight for this iteration     100.00

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      3158.96111844
  Ewald energy   TEWEN  =    -49542.57699771
  -Hartree energ DENC   =    -17289.21637362
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      3631.58661146
  PAW double counting   =    101753.90033309  -101750.15139075
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -8039.81708539
  atomic energy  EATOM  =     67142.68628395
  ---------------------------------------------------
  free energy    TOTEN  =      -934.62750054 eV

  energy without entropy =     -934.62750054  energy(sigma->0) =     -934.62750054


--------------------------------------------------------------------------------------------------------




----------------------------------------- Iteration   60(   2)  ---------------------------------------


    POTLOK:  cpu time    0.03: real time    0.03
    SETDIJ:  cpu time    0.01: real time    0.01
    EDDIAG:  cpu time    0.34: real time    0.34
  RMM-DIIS:  cpu time    0.73: real time    0.73
    ORTHCH:  cpu time    0.12: real time    0.12
       DOS:  cpu time    0.00: real time    0.00
    CHARGE:  cpu time    0.04: real time    0.04
    MIXING:  cpu time    0.00: real time    0.00
    --------------------------------------------
      LOOP:  cpu time    1.27: real time    1.28

 eigenvalue-minimisations  :  4176
 total energy-change (2. order) :-0.5205240E-03  (-0.5950128E-03)
 number of electron     864.0000020 magnetization 
 augmentation part      122.8602123 magnetization 

 Broyden mixing:
  rms(total) = 0.40723E-02    rms(broyden)= 0.40553E-02
  rms(prec ) = 0.42801E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.9840
  0.9840

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      3158.96111844
  Ewald energy   TEWEN  =    -49542.57699771
  -Hartree energ DENC   =    -17289.21872092
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      3631.58629330
  PAW double counting   =    101752.44244403  -101748.69351248
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -8039.81492966
  atomic energy  EATOM  =     67142.68628395
  ---------------------------------------------------
  free energy    TOTEN  =      -934.62802106 eV

  energy without entropy =     -934.62802106  energy(sigma->0) =     -934.62802106


--------------------------------------------------------------------------------------------------------




----------------------------------------- Iteration   60(   3)  ---------------------------------------


    POTLOK:  cpu time    0.03: real time    0.03
    SETDIJ:  cpu time    0.01: real time    0.01
    EDDIAG:  cpu time    0.34: real time    0.34
  RMM-DIIS:  cpu time    0.90: real time    0.91
    ORTHCH:  cpu time    0.12: real time    0.12
       DOS:  cpu time    0.00: real time    0.00
    CHARGE:  cpu time    0.04: real time    0.04
    MIXING:  cpu time    0.00: real time    0.00
    --------------------------------------------
      LOOP:  cpu time    1.45: real time    1.46

 eigenvalue-minimisations  :  5099
 total energy-change (2. order) : 0.4457442E-04  (-0.1953162E-04)
 number of electron     864.0000020 magnetization 
 augmentation part      122.8601809 magnetization 

 Broyden mixing:
  rms(total) = 0.25134E-02    rms(broyden)= 0.25111E-02
  rms(prec ) = 0.26554E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.6347
  1.0529  2.2165

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      3158.96111844
  Ewald energy   TEWEN  =    -49542.57699771
  -Hartree energ DENC   =    -17289.21945552
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      3631.58616065
  PAW double counting   =    101752.05655773  -101748.30739800
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -8039.81424601
  atomic energy  EATOM  =     67142.68628395
  ---------------------------------------------------
  free energy    TOTEN  =      -934.62797649 eV

  energy without entropy =     -934.62797649  energy(sigma->0) =     -934.62797649


--------------------------------------------------------------------------------------------------------




----------------------------------------- Iteration   60(   4)  ---------------------------------------


    POTLOK:  cpu time    0.03: real time    0.03
    SETDIJ:  cpu time    0.01: real time    0.01
    EDDIAG:  cpu time    0.34: real time    0.34
  RMM-DIIS:  cpu time    0.78: real time    0.78
    ORTHCH:  cpu time    0.12: real time    0.12
       DOS:  cpu time    0.00: real time    0.00
    CHARGE:  cpu time    0.04: real time    0.04
    MIXING:  cpu time    0.00: real time    0.00
    --------------------------------------------
      LOOP:  cpu time    1.32: real time    1.32

 eigenvalue-minimisations  :  4392
 total energy-change (2. order) : 0.1113190E-04  (-0.9957208E-05)
 number of electron     864.0000020 magnetization 
 augmentation part      122.8601538 magnetization 

 Broyden mixing:
  rms(total) = 0.73718E-03    rms(broyden)= 0.73611E-03
  rms(prec ) = 0.78085E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.3352
  2.2066  0.9458  0.8531

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      3158.96111844
  Ewald energy   TEWEN  =    -49542.57699771
  -Hartree energ DENC   =    -17289.22554804
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      3631.58638539
  PAW double counting   =    101751.52530679  -101747.77559224
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -8039.80892193
  atomic energy  EATOM  =     67142.68628395
  ---------------------------------------------------
  free energy    TOTEN  =      -934.62796535 eV

  energy without entropy =     -934.62796535  energy(sigma->0) =     -934.62796535


--------------------------------------------------------------------------------------------------------




----------------------------------------- Iteration   60(   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    0.80: real time    0.80
    ORTHCH:  cpu time    0.12: real time    0.12
       DOS:  cpu time    0.00: real time    0.00
    CHARGE:  cpu time    0.04: real time    0.04
    MIXING:  cpu time    0.00: real time    0.00
    --------------------------------------------
      LOOP:  cpu time    1.34: real time    1.35

 eigenvalue-minimisations  :  4307
 total energy-change (2. order) : 0.1564898E-05  (-0.7391909E-06)
 number of electron     864.0000020 magnetization 
 augmentation part      122.8601405 magnetization 

 Broyden mixing:
  rms(total) = 0.42847E-03    rms(broyden)= 0.42838E-03
  rms(prec ) = 0.45271E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.4346
  2.2062  0.8962  1.3179  1.3179

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      3158.96111844
  Ewald energy   TEWEN  =    -49542.57699771
  -Hartree energ DENC   =    -17289.22599867
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      3631.58643330
  PAW double counting   =    101751.49558636  -101747.74584334
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -8039.80854611
  atomic energy  EATOM  =     67142.68628395
  ---------------------------------------------------
  free energy    TOTEN  =      -934.62796379 eV

  energy without entropy =     -934.62796379  energy(sigma->0) =     -934.62796379


--------------------------------------------------------------------------------------------------------




----------------------------------------- Iteration   60(   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    0.81: real time    0.81
    ORTHCH:  cpu time    0.12: real time    0.12
       DOS:  cpu time    0.00: real time    0.00
    --------------------------------------------
      LOOP:  cpu time    1.31: real time    1.32

 eigenvalue-minimisations  :  4355
 total energy-change (2. order) :-0.2367742E-06  (-0.6873789E-06)
 number of electron     864.0000020 magnetization 
 augmentation part      122.8601405 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      3158.96111844
  Ewald energy   TEWEN  =    -49542.57699771
  -Hartree energ DENC   =    -17289.22615342
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      3631.58647345
  PAW double counting   =    101751.44589832  -101747.69603505
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -8039.80855201
  atomic energy  EATOM  =     67142.68628395
  ---------------------------------------------------
  free energy    TOTEN  =      -934.62796403 eV

  energy without entropy =     -934.62796403  energy(sigma->0) =     -934.62796403


--------------------------------------------------------------------------------------------------------




 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 -71.5158       2 -71.4707       3 -71.4833       4 -71.4832       5 -71.4704
       6 -71.5158       7 -71.5013       8 -71.4676       9 -71.4852      10 -71.4850
      11 -71.4674      12 -71.5012      13 -71.4933      14 -71.4547      15 -71.5074
      16 -71.5071      17 -71.4543      18 -71.4932      19 -71.4667      20 -71.4859
      21 -71.5066      22 -71.5068      23 -71.4861      24 -71.4670      25 -71.4864
      26 -71.4943      27 -71.5293      28 -71.5293      29 -71.4946      30 -71.4867
      31 -71.5122      32 -71.4871      33 -71.5091      34 -71.5091      35 -71.4872
      36 -71.5126      37 -71.7479      38 -71.7374      39 -71.6859      40 -71.6866
      41 -71.7380      42 -71.7485      43 -71.7389      44 -71.7289      45 -71.7096
      46 -71.7103      47 -71.7295      48 -71.7396      49 -71.7159      50 -71.7307
      51 -71.7061      52 -71.7066      53 -71.7314      54 -71.7164      55 -71.6999
      56 -71.6968      57 -71.6939      58 -71.6934      59 -71.6965      60 -71.6996
      61 -71.7486      62 -71.6969      63 -71.6900      64 -71.6896      65 -71.6967
      66 -71.7486      67 -71.7396      68 -71.6892      69 -71.7001      70 -71.6996
      71 -71.6889      72 -71.7395      73 -71.3120      74 -71.0896      75 -71.1494
      76 -71.1494      77 -71.0897      78 -71.3123      79 -44.6548      80 -44.5873
      81 -44.6213      82 -44.6214      83 -44.5872      84 -44.6550      85 -44.7038
      86 -44.6028      87 -44.6082      88 -44.6082      89 -44.6026      90 -44.7044
      91 -44.6154      92 -44.5880      93 -44.6334      94 -44.6333      95 -44.5881
      96 -44.6155      97 -44.7914      98 -44.9490      99 -44.8826     100 -44.9495
     101 -44.7921     102 -44.8831     103 -44.8392     104 -44.8646     105 -44.9010
     106 -44.9004     107 -44.8640     108 -44.8387     109 -86.5613     110 -86.5427
     111 -86.5350     112 -86.5349     113 -86.5427     114 -86.5613     115 -86.5763
     116 -86.5443     117 -86.5318     118 -86.5318     119 -86.5442     120 -86.5765
     121 -86.5660     122 -86.5387     123 -86.5495     124 -86.5494     125 -86.5387
     126 -86.5660     127 -35.7951     128 -35.7661     129 -36.2053     130 -36.2042
     131 -35.7658     132 -35.7946
 
 
 
 E-fermi :   2.0555     XC(G=0): -10.0062     alpha+bet :-11.5698


 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -36.0563      2.00000
      2     -36.0558      2.00000
      3     -36.0167      2.00000
      4     -36.0161      2.00000
      5     -35.9973      2.00000
      6     -35.9968      2.00000
      7     -35.9860      2.00000
      8     -35.9855      2.00000
      9     -35.9566      2.00000
     10     -35.9561      2.00000
     11     -35.9145      2.00000
     12     -35.9139      2.00000
     13     -35.8234      2.00000
     14     -35.8228      2.00000
     15     -35.7832      2.00000
     16     -35.7830      2.00000
     17     -35.7562      2.00000
     18     -35.7561      2.00000
     19     -35.7456      2.00000
     20     -35.7455      2.00000
     21     -35.7435      2.00000
     22     -35.7435      2.00000
     23     -35.7330      2.00000
     24     -35.7330      2.00000
     25     -35.7258      2.00000
     26     -35.7252      2.00000
     27     -35.7127      2.00000
     28     -35.7116      2.00000
     29     -35.7111      2.00000
     30     -35.7095      2.00000
     31     -18.3200      2.00000
     32     -18.3003      2.00000
     33     -18.2955      2.00000
     34     -18.2814      2.00000
     35     -18.2706      2.00000
     36     -18.2594      2.00000
     37     -18.2570      2.00000
     38     -18.2460      2.00000
     39     -18.2454      2.00000
     40     -18.2227      2.00000
     41     -18.2220      2.00000
     42     -18.1733      2.00000
     43     -18.1674      2.00000
     44     -18.1559      2.00000
     45     -18.1519      2.00000
     46     -18.1486      2.00000
     47     -18.0727      2.00000
     48     -18.0636      2.00000
     49     -17.5647      2.00000
     50     -17.4520      2.00000
     51     -17.4439      2.00000
     52     -17.3003      2.00000
     53     -17.2937      2.00000
     54     -17.2738      2.00000
     55     -17.2454      2.00000
     56     -17.2424      2.00000
     57     -17.2352      2.00000
     58     -17.2347      2.00000
     59     -17.2283      2.00000
     60     -17.2278      2.00000
     61     -17.2103      2.00000
     62     -17.1840      2.00000
     63     -17.1833      2.00000
     64     -17.1803      2.00000
     65     -17.1799      2.00000
     66     -17.1734      2.00000
     67     -17.1609      2.00000
     68     -17.1480      2.00000
     69     -17.1303      2.00000
     70     -17.1123      2.00000
     71     -17.1073      2.00000
     72     -17.1048      2.00000
     73     -17.0873      2.00000
     74     -17.0856      2.00000
     75     -17.0813      2.00000
     76     -17.0780      2.00000
     77     -17.0763      2.00000
     78     -17.0722      2.00000
     79     -17.0712      2.00000
     80     -17.0545      2.00000
     81     -17.0527      2.00000
     82     -17.0451      2.00000
     83     -17.0444      2.00000
     84     -17.0389      2.00000
     85     -17.0388      2.00000
     86     -17.0286      2.00000
     87     -17.0274      2.00000
     88     -17.0043      2.00000
     89     -16.9928      2.00000
     90     -16.9621      2.00000
     91     -16.9614      2.00000
     92     -16.9510      2.00000
     93     -16.9346      2.00000
     94     -16.9299      2.00000
     95     -16.9225      2.00000
     96     -16.9215      2.00000
     97     -16.9111      2.00000
     98     -16.8966      2.00000
     99     -16.8925      2.00000
    100     -16.8889      2.00000
    101     -16.8878      2.00000
    102     -16.8817      2.00000
    103     -16.8809      2.00000
    104     -16.8771      2.00000
    105     -16.8737      2.00000
    106     -16.8669      2.00000
    107     -16.8636      2.00000
    108     -16.8618      2.00000
    109     -16.8571      2.00000
    110     -16.8505      2.00000
    111     -16.8502      2.00000
    112     -16.8462      2.00000
    113     -16.8442      2.00000
    114     -16.8393      2.00000
    115     -16.8359      2.00000
    116     -16.8044      2.00000
    117     -16.8031      2.00000
    118     -16.7911      2.00000
    119     -16.7820      2.00000
    120     -16.7767      2.00000
    121     -16.7709      2.00000
    122     -16.7361      2.00000
    123     -16.7296      2.00000
    124     -16.6996      2.00000
    125     -16.6965      2.00000
    126     -16.6946      2.00000
    127     -16.6877      2.00000
    128     -16.6845      2.00000
    129     -16.6823      2.00000
    130     -16.6753      2.00000
    131     -16.6443      2.00000
    132     -16.6437      2.00000
    133     -16.6395      2.00000
    134     -16.6299      2.00000
    135     -16.6148      2.00000
    136     -16.6118      2.00000
    137     -16.5967      2.00000
    138     -16.5924      2.00000
    139     -15.5864      2.00000
    140     -15.4438      2.00000
    141     -15.4426      2.00000
    142     -15.4345      2.00000
    143     -15.4222      2.00000
    144     -15.3906      2.00000
    145     -15.3813      2.00000
    146     -15.3812      2.00000
    147     -15.3725      2.00000
    148     -15.3576      2.00000
    149     -15.3512      2.00000
    150     -15.3475      2.00000
    151     -15.3251      2.00000
    152     -15.3187      2.00000
    153     -15.3153      2.00000
    154     -15.3026      2.00000
    155     -15.2498      2.00000
    156     -15.2444      2.00000
    157     -15.2378      2.00000
    158     -15.2329      2.00000
    159     -15.2307      2.00000
    160     -15.2229      2.00000
    161     -15.2203      2.00000
    162     -15.2055      2.00000
    163     -15.2036      2.00000
    164     -15.1918      2.00000
    165     -15.1892      2.00000
    166     -15.1881      2.00000
    167     -15.1814      2.00000
    168     -15.1778      2.00000
    169     -15.1706      2.00000
    170     -15.1700      2.00000
    171     -15.1692      2.00000
    172     -15.1618      2.00000
    173     -15.1448      2.00000
    174     -15.1405      2.00000
    175     -15.1102      2.00000
    176     -15.1000      2.00000
    177     -15.0924      2.00000
    178     -15.0874      2.00000
    179     -15.0835      2.00000
    180     -15.0827      2.00000
    181     -15.0800      2.00000
    182     -15.0587      2.00000
    183     -15.0546      2.00000
    184     -15.0428      2.00000
    185     -15.0398      2.00000
    186     -15.0351      2.00000
    187     -15.0322      2.00000
    188     -15.0162      2.00000
    189     -15.0121      2.00000
    190     -14.9622      2.00000
    191     -14.9503      2.00000
    192     -14.9490      2.00000
    193     -14.9314      2.00000
    194     -14.8030      2.00000
    195     -14.7427      2.00000
    196     -14.7196      2.00000
    197     -14.6539      2.00000
    198     -14.6408      2.00000
    199      -5.3277      2.00000
    200      -5.1838      2.00000
    201      -5.1758      2.00000
    202      -4.9998      2.00000
    203      -4.9971      2.00000
    204      -4.9349      2.00000
    205      -4.9249      2.00000
    206      -4.9145      2.00000
    207      -4.9060      2.00000
    208      -4.9059      2.00000
    209      -4.8927      2.00000
    210      -4.8524      2.00000
    211      -4.8461      2.00000
    212      -4.8275      2.00000
    213      -4.8211      2.00000
    214      -4.8193      2.00000
    215      -4.8190      2.00000
    216      -4.8143      2.00000
    217      -3.2850      2.00000
    218      -3.1325      2.00000
    219      -3.0813      2.00000
    220      -3.0736      2.00000
    221      -3.0363      2.00000
    222      -3.0205      2.00000
    223      -3.0193      2.00000
    224      -3.0177      2.00000
    225      -3.0043      2.00000
    226      -2.9951      2.00000
    227      -2.9945      2.00000
    228      -2.9803      2.00000
    229      -2.9780      2.00000
    230      -2.9704      2.00000
    231      -2.9646      2.00000
    232      -2.9332      2.00000
    233      -2.9294      2.00000
    234      -2.9268      2.00000
    235      -2.8658      2.00000
    236      -2.8431      2.00000
    237      -2.8158      2.00000
    238      -2.7791      2.00000
    239      -2.7743      2.00000
    240      -2.7523      2.00000
    241      -2.7486      2.00000
    242      -2.7187      2.00000
    243      -2.6911      2.00000
    244      -2.6586      2.00000
    245      -2.6535      2.00000
    246      -2.6399      2.00000
    247      -2.6381      2.00000
    248      -2.6320      2.00000
    249      -2.6058      2.00000
    250      -2.6005      2.00000
    251      -2.5736      2.00000
    252      -2.5590      2.00000
    253      -2.5528      2.00000
    254      -2.5486      2.00000
    255      -2.5453      2.00000
    256      -2.5409      2.00000
    257      -2.4881      2.00000
    258      -2.4815      2.00000
    259      -2.4714      2.00000
    260      -2.4659      2.00000
    261      -2.4596      2.00000
    262      -2.4513      2.00000
    263      -2.4430      2.00000
    264      -2.4371      2.00000
    265      -2.4211      2.00000
    266      -2.4188      2.00000
    267      -2.4126      2.00000
    268      -2.4103      2.00000
    269      -2.4002      2.00000
    270      -2.3585      2.00000
    271      -2.3393      2.00000
    272      -2.3175      2.00000
    273      -2.3137      2.00000
    274      -2.1559      2.00000
    275      -1.8696      2.00000
    276      -1.7589      2.00000
    277      -1.1055      2.00000
    278      -1.0859      2.00000
    279      -1.0839      2.00000
    280      -1.0641      2.00000
    281      -1.0442      2.00000
    282      -1.0107      2.00000
    283      -0.8852      2.00000
    284      -0.8693      2.00000
    285      -0.8693      2.00000
    286      -0.8616      2.00000
    287      -0.7935      2.00000
    288      -0.7865      2.00000
    289      -0.7414      2.00000
    290      -0.7379      2.00000
    291      -0.7178      2.00000
    292      -0.6939      2.00000
    293      -0.6840      2.00000
    294      -0.6790      2.00000
    295      -0.6758      2.00000
    296      -0.6686      2.00000
    297      -0.6593      2.00000
    298      -0.6147      2.00000
    299      -0.5294      2.00000
    300      -0.5179      2.00000
    301      -0.5090      2.00000
    302      -0.5080      2.00000
    303      -0.5048      2.00000
    304      -0.4972      2.00000
    305      -0.4894      2.00000
    306      -0.4683      2.00000
    307      -0.4627      2.00000
    308      -0.4626      2.00000
    309      -0.4600      2.00000
    310      -0.4496      2.00000
    311      -0.4366      2.00000
    312      -0.4043      2.00000
    313      -0.3987      2.00000
    314      -0.3849      2.00000
    315      -0.3702      2.00000
    316      -0.3544      2.00000
    317      -0.3529      2.00000
    318      -0.3482      2.00000
    319      -0.3459      2.00000
    320      -0.3298      2.00000
    321      -0.3171      2.00000
    322      -0.3102      2.00000
    323      -0.2992      2.00000
    324      -0.2769      2.00000
    325      -0.2670      2.00000
    326      -0.2657      2.00000
    327      -0.2595      2.00000
    328      -0.2449      2.00000
    329      -0.0643      2.00000
    330      -0.0537      2.00000
    331       0.0118      2.00000
    332       0.0205      2.00000
    333       0.0403      2.00000
    334       0.0456      2.00000
    335       0.0473      2.00000
    336       0.0490      2.00000
    337       0.0503      2.00000
    338       0.0941      2.00000
    339       0.1047      2.00000
    340       0.1225      2.00000
    341       0.1234      2.00000
    342       0.1289      2.00000
    343       0.1416      2.00000
    344       0.1778      2.00000
    345       0.1791      2.00000
    346       0.1807      2.00000
    347       0.1938      2.00000
    348       0.2003      2.00000
    349       0.2018      2.00000
    350       0.2025      2.00000
    351       0.2318      2.00000
    352       0.2377      2.00000
    353       0.2547      2.00000
    354       0.2689      2.00000
    355       0.2725      2.00000
    356       0.2811      2.00000
    357       0.2845      2.00000
    358       0.3055      2.00000
    359       0.3778      2.00000
    360       0.3899      2.00000
    361       0.3998      2.00000
    362       0.4063      2.00000
    363       0.4238      2.00000
    364       0.4606      2.00000
    365       0.4700      2.00000
    366       0.6836      2.00000
    367       0.8754      2.00000
    368       0.8834      2.00000
    369       0.9232      2.00000
    370       0.9345      2.00000
    371       0.9522      2.00000
    372       0.9657      2.00000
    373       0.9728      2.00000
    374       0.9751      2.00000
    375       0.9894      2.00000
    376       0.9949      2.00000
    377       1.0213      2.00000
    378       1.0326      2.00000
    379       1.0644      2.00000
    380       1.1170      2.00000
    381       1.1384      2.00000
    382       1.1878      2.00000
    383       1.1909      2.00000
    384       1.2087      2.00000
    385       1.2379      2.00000
    386       1.2502      2.00000
    387       1.2522      2.00000
    388       1.2522      2.00000
    389       1.2539      2.00000
    390       1.2609      2.00000
    391       1.2661      2.00000
    392       1.2716      2.00000
    393       1.2950      2.00000
    394       1.3041      2.00000
    395       1.3092      2.00000
    396       1.3115      2.00000
    397       1.3160      2.00000
    398       1.3364      2.00000
    399       1.3575      2.00000
    400       1.3783      2.00000
    401       1.3888      2.00000
    402       1.3926      2.00000
    403       1.3980      2.00000
    404       1.4208      2.00000
    405       1.4272      2.00000
    406       1.4496      2.00000
    407       1.4514      2.00000
    408       1.4824      2.00000
    409       1.4911      2.00000
    410       1.5237      2.00000
    411       1.5363      2.00000
    412       1.5457      2.00000
    413       1.5657      2.00000
    414       1.5745      2.00000
    415       1.6248      2.00000
    416       1.6284      2.00000
    417       1.6488      2.00000
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    419       1.6612      2.00000
    420       1.6755      2.00000
    421       1.6820      2.00000
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    423       1.6997      2.00000
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    428       1.7422      2.00000
    429       1.7722      2.00000
    430       1.7787      2.00000
    431       1.8030      2.00000
    432       1.8096      2.00000
    433       7.1056      0.00000
    434       7.7301      0.00000
    435       7.7782      0.00000
    436       8.1724      0.00000
    437       8.3915      0.00000
    438       8.4753      0.00000
    439       8.4963      0.00000
    440       8.5074      0.00000
    441       8.5507      0.00000
    442       8.5668      0.00000
    443       8.5760      0.00000
    444       8.5834      0.00000
    445       8.5850      0.00000
    446       8.6331      0.00000
    447       8.6402      0.00000
    448       8.6505      0.00000
    449       8.6842      0.00000
    450       8.7058      0.00000
    451       8.7154      0.00000
    452       8.7182      0.00000
    453       8.7237      0.00000
    454       8.7349      0.00000
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    457       8.8669      0.00000
    458       8.9294      0.00000
    459       8.9303      0.00000
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    461       9.0221      0.00000
    462       9.0326      0.00000
    463       9.0332      0.00000
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    472       9.1681      0.00000
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    521       9.8174      0.00000
    522       9.8245      0.00000

 k-point     2 :       0.5000    0.0000    0.0000
  band No.  band energies     occupation 
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      2     -36.0558      2.00000
      3     -36.0167      2.00000
      4     -36.0161      2.00000
      5     -35.9973      2.00000
      6     -35.9968      2.00000
      7     -35.9860      2.00000
      8     -35.9855      2.00000
      9     -35.9566      2.00000
     10     -35.9561      2.00000
     11     -35.9145      2.00000
     12     -35.9139      2.00000
     13     -35.8234      2.00000
     14     -35.8228      2.00000
     15     -35.7832      2.00000
     16     -35.7830      2.00000
     17     -35.7562      2.00000
     18     -35.7561      2.00000
     19     -35.7456      2.00000
     20     -35.7455      2.00000
     21     -35.7435      2.00000
     22     -35.7435      2.00000
     23     -35.7330      2.00000
     24     -35.7330      2.00000
     25     -35.7258      2.00000
     26     -35.7252      2.00000
     27     -35.7127      2.00000
     28     -35.7116      2.00000
     29     -35.7111      2.00000
     30     -35.7095      2.00000
     31     -18.3107      2.00000
     32     -18.3092      2.00000
     33     -18.2936      2.00000
     34     -18.2885      2.00000
     35     -18.2828      2.00000
     36     -18.2786      2.00000
     37     -18.2517      2.00000
     38     -18.2515      2.00000
     39     -18.2321      2.00000
     40     -18.2307      2.00000
     41     -18.2136      2.00000
     42     -18.2127      2.00000
     43     -18.1672      2.00000
     44     -18.1563      2.00000
     45     -18.1251      2.00000
     46     -18.1239      2.00000
     47     -18.1217      2.00000
     48     -18.0264      2.00000
     49     -17.4158      2.00000
     50     -17.3928      2.00000
     51     -17.3709      2.00000
     52     -17.3676      2.00000
     53     -17.3496      2.00000
     54     -17.3410      2.00000
     55     -17.2643      2.00000
     56     -17.2502      2.00000
     57     -17.2396      2.00000
     58     -17.2365      2.00000
     59     -17.2250      2.00000
     60     -17.2159      2.00000
     61     -17.2126      2.00000
     62     -17.2048      2.00000
     63     -17.1880      2.00000
     64     -17.1820      2.00000
     65     -17.1820      2.00000
     66     -17.1626      2.00000
     67     -17.1517      2.00000
     68     -17.1456      2.00000
     69     -17.1378      2.00000
     70     -17.1298      2.00000
     71     -17.1210      2.00000
     72     -17.1162      2.00000
     73     -17.1156      2.00000
     74     -17.1090      2.00000
     75     -17.1084      2.00000
     76     -17.0868      2.00000
     77     -17.0786      2.00000
     78     -17.0588      2.00000
     79     -17.0568      2.00000
     80     -17.0495      2.00000
     81     -17.0461      2.00000
     82     -17.0454      2.00000
     83     -17.0383      2.00000
     84     -17.0290      2.00000
     85     -17.0188      2.00000
     86     -17.0187      2.00000
     87     -17.0058      2.00000
     88     -16.9906      2.00000
     89     -16.9880      2.00000
     90     -16.9742      2.00000
     91     -16.9576      2.00000
     92     -16.9469      2.00000
     93     -16.9360      2.00000
     94     -16.9244      2.00000
     95     -16.9236      2.00000
     96     -16.9157      2.00000
     97     -16.9078      2.00000
     98     -16.9004      2.00000
     99     -16.8984      2.00000
    100     -16.8981      2.00000
    101     -16.8916      2.00000
    102     -16.8903      2.00000
    103     -16.8839      2.00000
    104     -16.8765      2.00000
    105     -16.8741      2.00000
    106     -16.8716      2.00000
    107     -16.8689      2.00000
    108     -16.8651      2.00000
    109     -16.8551      2.00000
    110     -16.8501      2.00000
    111     -16.8494      2.00000
    112     -16.8383      2.00000
    113     -16.8362      2.00000
    114     -16.8301      2.00000
    115     -16.8211      2.00000
    116     -16.8023      2.00000
    117     -16.7955      2.00000
    118     -16.7926      2.00000
    119     -16.7816      2.00000
    120     -16.7781      2.00000
    121     -16.7774      2.00000
    122     -16.7651      2.00000
    123     -16.7353      2.00000
    124     -16.7282      2.00000
    125     -16.7118      2.00000
    126     -16.7103      2.00000
    127     -16.6814      2.00000
    128     -16.6774      2.00000
    129     -16.6602      2.00000
    130     -16.6601      2.00000
    131     -16.6406      2.00000
    132     -16.6403      2.00000
    133     -16.6292      2.00000
    134     -16.6233      2.00000
    135     -16.6178      2.00000
    136     -16.6166      2.00000
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    139     -15.5171      2.00000
    140     -15.4820      2.00000
    141     -15.4324      2.00000
    142     -15.4215      2.00000
    143     -15.4203      2.00000
    144     -15.4201      2.00000
    145     -15.3867      2.00000
    146     -15.3810      2.00000
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    148     -15.3564      2.00000
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    150     -15.3464      2.00000
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    152     -15.3236      2.00000
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    159     -15.2541      2.00000
    160     -15.2450      2.00000
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    162     -15.2192      2.00000
    163     -15.2129      2.00000
    164     -15.2068      2.00000
    165     -15.1948      2.00000
    166     -15.1885      2.00000
    167     -15.1786      2.00000
    168     -15.1770      2.00000
    169     -15.1656      2.00000
    170     -15.1644      2.00000
    171     -15.1329      2.00000
    172     -15.1187      2.00000
    173     -15.1148      2.00000
    174     -15.1137      2.00000
    175     -15.1072      2.00000
    176     -15.0927      2.00000
    177     -15.0825      2.00000
    178     -15.0768      2.00000
    179     -15.0750      2.00000
    180     -15.0666      2.00000
    181     -15.0647      2.00000
    182     -15.0612      2.00000
    183     -15.0533      2.00000
    184     -15.0512      2.00000
    185     -15.0450      2.00000
    186     -15.0414      2.00000
    187     -15.0377      2.00000
    188     -15.0023      2.00000
    189     -14.9956      2.00000
    190     -14.9741      2.00000
    191     -14.9572      2.00000
    192     -14.9502      2.00000
    193     -14.9027      2.00000
    194     -14.7883      2.00000
    195     -14.7261      2.00000
    196     -14.7133      2.00000
    197     -14.6539      2.00000
    198     -14.6446      2.00000
    199      -5.1930      2.00000
    200      -5.1249      2.00000
    201      -5.0799      2.00000
    202      -5.0798      2.00000
    203      -5.0086      2.00000
    204      -5.0073      2.00000
    205      -4.9882      2.00000
    206      -4.9334      2.00000
    207      -4.9317      2.00000
    208      -4.9207      2.00000
    209      -4.9175      2.00000
    210      -4.9043      2.00000
    211      -4.8536      2.00000
    212      -4.8331      2.00000
    213      -4.8254      2.00000
    214      -4.7944      2.00000
    215      -4.7819      2.00000
    216      -4.7405      2.00000
    217      -3.3034      2.00000
    218      -3.2709      2.00000
    219      -3.2530      2.00000
    220      -3.2158      2.00000
    221      -3.2101      2.00000
    222      -3.2051      2.00000
    223      -3.1861      2.00000
    224      -3.0036      2.00000
    225      -2.9936      2.00000
    226      -2.9885      2.00000
    227      -2.9685      2.00000
    228      -2.9651      2.00000
    229      -2.9526      2.00000
    230      -2.9214      2.00000
    231      -2.8883      2.00000
    232      -2.8871      2.00000
    233      -2.8664      2.00000
    234      -2.8596      2.00000
    235      -2.8530      2.00000
    236      -2.8467      2.00000
    237      -2.8399      2.00000
    238      -2.8303      2.00000
    239      -2.8225      2.00000
    240      -2.7935      2.00000
    241      -2.7907      2.00000
    242      -2.7887      2.00000
    243      -2.7484      2.00000
    244      -2.6733      2.00000
    245      -2.6608      2.00000
    246      -2.6421      2.00000
    247      -2.6379      2.00000
    248      -2.6300      2.00000
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    250      -2.6183      2.00000
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    252      -2.5838      2.00000
    253      -2.5591      2.00000
    254      -2.5460      2.00000
    255      -2.4854      2.00000
    256      -2.4681      2.00000
    257      -2.4532      2.00000
    258      -2.4526      2.00000
    259      -2.4418      2.00000
    260      -2.4357      2.00000
    261      -2.4334      2.00000
    262      -2.4271      2.00000
    263      -2.4034      2.00000
    264      -2.3896      2.00000
    265      -2.3672      2.00000
    266      -2.3554      2.00000
    267      -2.3350      2.00000
    268      -2.3339      2.00000
    269      -2.3218      2.00000
    270      -2.3196      2.00000
    271      -2.2933      2.00000
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    274      -2.1281      2.00000
    275      -1.8722      2.00000
    276      -1.7336      2.00000
    277      -1.0566      2.00000
    278      -0.9912      2.00000
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    280      -0.9831      2.00000
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    282      -0.9663      2.00000
    283      -0.9460      2.00000
    284      -0.8430      2.00000
    285      -0.8385      2.00000
    286      -0.8164      2.00000
    287      -0.7990      2.00000
    288      -0.7965      2.00000
    289      -0.7875      2.00000
    290      -0.7793      2.00000
    291      -0.7581      2.00000
    292      -0.6743      2.00000
    293      -0.6678      2.00000
    294      -0.6159      2.00000
    295      -0.6147      2.00000
    296      -0.5882      2.00000
    297      -0.5754      2.00000
    298      -0.5637      2.00000
    299      -0.5569      2.00000
    300      -0.5522      2.00000
    301      -0.5512      2.00000
    302      -0.5470      2.00000
    303      -0.5462      2.00000
    304      -0.4851      2.00000
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    310      -0.4570      2.00000
    311      -0.4398      2.00000
    312      -0.4245      2.00000
    313      -0.4204      2.00000
    314      -0.3970      2.00000
    315      -0.3932      2.00000
    316      -0.3547      2.00000
    317      -0.3490      2.00000
    318      -0.3260      2.00000
    319      -0.3189      2.00000
    320      -0.3185      2.00000
    321      -0.3148      2.00000
    322      -0.2967      2.00000
    323      -0.2766      2.00000
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    327      -0.2167      2.00000
    328      -0.1934      2.00000
    329      -0.1905      2.00000
    330      -0.1471      2.00000
    331      -0.1036      2.00000
    332      -0.0930      2.00000
    333      -0.0499      2.00000
    334      -0.0455      2.00000
    335      -0.0434      2.00000
    336      -0.0428      2.00000
    337       0.0305      2.00000
    338       0.0474      2.00000
    339       0.0673      2.00000
    340       0.0907      2.00000
    341       0.0996      2.00000
    342       0.1131      2.00000
    343       0.1443      2.00000
    344       0.1510      2.00000
    345       0.1670      2.00000
    346       0.1697      2.00000
    347       0.1772      2.00000
    348       0.1832      2.00000
    349       0.2076      2.00000
    350       0.2131      2.00000
    351       0.2322      2.00000
    352       0.2325      2.00000
    353       0.2771      2.00000
    354       0.2971      2.00000
    355       0.3188      2.00000
    356       0.3325      2.00000
    357       0.3401      2.00000
    358       0.4225      2.00000
    359       0.4343      2.00000
    360       0.4495      2.00000
    361       0.4765      2.00000
    362       0.4907      2.00000
    363       0.5012      2.00000
    364       0.5049      2.00000
    365       0.5239      2.00000
    366       0.5642      2.00000
    367       0.8418      2.00000
    368       0.8815      2.00000
    369       0.9167      2.00000
    370       0.9241      2.00000
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    372       0.9683      2.00000
    373       0.9965      2.00000
    374       1.0251      2.00000
    375       1.0684      2.00000
    376       1.0712      2.00000
    377       1.0877      2.00000
    378       1.1041      2.00000
    379       1.1323      2.00000
    380       1.1349      2.00000
    381       1.1544      2.00000
    382       1.1599      2.00000
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    387       1.2159      2.00000
    388       1.2178      2.00000
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    392       1.2708      2.00000
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    394       1.3100      2.00000
    395       1.3104      2.00000
    396       1.3224      2.00000
    397       1.3358      2.00000
    398       1.3390      2.00000
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    400       1.3671      2.00000
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    522       9.8684      0.00000

 k-point     3 :       0.0000    0.5000    0.0000
  band No.  band energies     occupation 
      1     -36.0563      2.00000
      2     -36.0558      2.00000
      3     -36.0167      2.00000
      4     -36.0161      2.00000
      5     -35.9973      2.00000
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    422       1.6326      2.00000
    423       1.6368      2.00000
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    426       1.7407      2.00000
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    429       1.7980      2.00000
    430       1.7990      2.00000
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    456       8.8754      0.00000
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    471       9.1461      0.00000
    472       9.1611      0.00000
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    474       9.1770      0.00000
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    476       9.2302      0.00000
    477       9.2325      0.00000
    478       9.2466      0.00000
    479       9.2583      0.00000
    480       9.2753      0.00000
    481       9.3011      0.00000
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    483       9.3251      0.00000
    484       9.3473      0.00000
    485       9.3556      0.00000
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    511       9.6733      0.00000
    512       9.6920      0.00000
    513       9.7068      0.00000
    514       9.7074      0.00000
    515       9.7389      0.00000
    516       9.7506      0.00000
    517       9.7573      0.00000
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    520       9.8387      0.00000
    521       9.8412      0.00000
    522       9.8699      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
 12.378 -15.076   0.024  -0.065  -0.043  -0.030   0.082   0.055
-15.076  18.383  -0.031   0.082   0.055   0.039  -0.104  -0.070
  0.024  -0.031  -8.569   0.026   0.020  10.312  -0.035  -0.027
 -0.065   0.082   0.026  -8.644  -0.054  -0.035  10.412   0.072
 -0.043   0.055   0.020  -0.054  -8.601  -0.027   0.072  10.354
 -0.030   0.039  10.312  -0.035  -0.027 -12.259   0.047   0.037
  0.082  -0.104  -0.035  10.412   0.072   0.047 -12.394  -0.097
  0.055  -0.070  -0.027   0.072  10.354   0.037  -0.097 -12.317
 total augmentation occupancy for first ion, spin component:           1
  2.916   0.520  -0.090   0.246   0.167  -0.039   0.108   0.073
  0.520   0.137  -0.085   0.230   0.155  -0.021   0.060   0.040
 -0.090  -0.085   2.209  -0.038  -0.044   0.263  -0.037  -0.031
  0.246   0.230  -0.038   2.372   0.111  -0.037   0.374   0.080
  0.167   0.155  -0.044   0.111   2.262  -0.031   0.081   0.307
 -0.039  -0.021   0.263  -0.037  -0.031   0.036  -0.011  -0.009
  0.108   0.060  -0.037   0.374   0.081  -0.011   0.069   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    0.44: real time    0.44
    STRESS:  cpu time    1.33: real time    1.34
    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  3158.96112  3158.96112  3158.96112
  Ewald  -16830.60536-16856.90043-15855.54015    17.32513    24.64759   -55.46552
  Hartree  5622.35822  5608.38112  6058.48680     8.06873    12.86924   -11.15922
  E(xc)   -4053.13471 -4053.27234 -4048.54176     0.05645     0.01344    -0.26684
  Local   -2053.11530 -2018.54910 -3385.35736   -24.43187   -37.78098    49.48493
  n-local -2180.16134 -2181.03051 -2195.67274    -0.03252     0.42809     0.33880
  augment  1163.91853  1164.38051  1164.14583    -0.02008    -0.01246     1.05573
  Kinetic 15124.96379 15134.14454 15057.69281    -0.49198    -0.40607    16.51380
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total     -46.81506   -43.88508   -45.82545     0.47387    -0.24115     0.50169
  in kB     -45.77919   -42.91404   -44.81147     0.46338    -0.23581     0.49059
  external pressure =      -44.50 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
 -----------------------------------------------------------------------------------------------
   0.862E+02 -.547E+00 0.100E+03   -.104E+03 0.104E+02 -.127E+03   0.177E+02 -.989E+01 0.264E+02   -.260E-03 0.855E-04 -.319E-03
   0.841E+02 -.272E+01 0.916E+02   -.995E+02 0.140E+02 -.119E+03   0.154E+02 -.113E+02 0.276E+02   -.781E-04 0.128E-03 0.124E-03
   0.935E+02 0.583E+01 0.112E+03   -.111E+03 0.325E+01 -.139E+03   0.179E+02 -.908E+01 0.269E+02   -.145E-03 0.193E-03 0.206E-04
   -.935E+02 -.583E+01 -.112E+03   0.111E+03 -.325E+01 0.139E+03   -.179E+02 0.909E+01 -.269E+02   0.185E-03 -.123E-03 0.310E-04
   -.841E+02 0.271E+01 -.916E+02   0.995E+02 -.140E+02 0.119E+03   -.154E+02 0.113E+02 -.276E+02   0.958E-04 -.393E-04 -.133E-03
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   0.413E+02 0.137E+02 -.851E+01   -.412E+02 -.125E+02 0.842E+01   -.425E-01 -.119E+01 0.803E-01   -.265E-03 -.399E-03 -.429E-03
   0.399E+02 0.116E+02 0.659E+01   -.397E+02 -.102E+02 -.644E+01   -.198E+00 -.136E+01 -.147E+00   0.168E-03 -.489E-03 0.561E-03
   0.377E+02 0.112E+02 0.489E+01   -.377E+02 -.986E+01 -.475E+01   0.180E-01 -.133E+01 -.145E+00   -.152E-03 0.333E-03 0.743E-03
   0.296E+02 -.288E+02 -.380E+01   -.284E+02 0.295E+02 0.368E+01   -.121E+01 -.667E+00 0.123E+00   -.623E-04 0.360E-03 -.249E-03
   0.306E+02 -.284E+02 -.785E+01   -.293E+02 0.289E+02 0.766E+01   -.131E+01 -.528E+00 0.193E+00   0.395E-03 -.142E-03 0.603E-03
   0.311E+02 -.299E+02 0.884E+01   -.301E+02 0.304E+02 -.877E+01   -.102E+01 -.478E+00 -.738E-01   0.445E-03 -.202E-03 0.535E-03
   -.311E+02 0.299E+02 -.884E+01   0.301E+02 -.304E+02 0.877E+01   0.101E+01 0.479E+00 0.741E-01   -.368E-03 0.156E-03 -.456E-03
   -.306E+02 0.283E+02 0.785E+01   0.293E+02 -.289E+02 -.765E+01   0.131E+01 0.531E+00 -.192E+00   -.273E-03 0.511E-04 -.687E-03
   -.296E+02 0.288E+02 0.381E+01   0.283E+02 -.295E+02 -.369E+01   0.120E+01 0.669E+00 -.123E+00   0.167E-03 -.428E-03 0.263E-03
   -.129E+01 -.270E+00 0.722E+02   0.149E+01 0.314E+00 -.800E+02   -.197E+00 -.464E-01 0.784E+01   -.742E-05 -.568E-06 -.171E-03
   -.126E+00 0.127E+00 -.707E+02   0.157E+00 -.135E+00 0.786E+02   -.367E-01 0.802E-02 -.789E+01   0.186E-04 0.527E-05 0.615E-05
   0.215E+02 0.849E+00 -.651E+02   -.247E+02 -.108E+01 0.723E+02   0.316E+01 0.223E+00 -.712E+01   0.439E-04 0.401E-07 -.151E-04
   -.215E+02 -.853E+00 0.652E+02   0.246E+02 0.108E+01 -.723E+02   -.315E+01 -.223E+00 0.713E+01   -.407E-04 0.199E-05 0.122E-05
   0.128E+00 -.125E+00 0.707E+02   -.160E+00 0.133E+00 -.786E+02   0.367E-01 -.775E-02 0.789E+01   -.209E-04 -.384E-05 -.450E-05
   0.130E+01 0.267E+00 -.722E+02   -.150E+01 -.310E+00 0.800E+02   0.198E+00 0.461E-01 -.784E+01   0.754E-05 0.282E-05 0.194E-03
 -----------------------------------------------------------------------------------------------
   0.295E-01 -.610E-02 0.864E-02   0.204E-12 -.259E-12 0.711E-13   -.301E-01 0.604E-02 -.895E-02   -.907E-04 -.898E-04 0.985E-05
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      2.81755      0.69186      0.50365         0.001701     -0.005746      0.004815
      2.95262      0.74598      7.35557        -0.004129      0.001524      0.006714
      2.81484      0.67047     14.32066        -0.005476     -0.007610      0.005012
      1.96260      7.60184      6.41401         0.005368      0.008067     -0.005256
      1.82501      7.52643     13.37897         0.003460     -0.000608     -0.007572
      1.96014      7.58077     20.23087        -0.001640      0.005888     -0.005249
      7.50743      2.14825      0.45893        -0.007033     -0.000945     -0.011785
      7.44159      2.17429      7.36689        -0.001170      0.002448     -0.004012
      7.55821      2.12647     14.31411        -0.007240      0.001196     -0.003960
     -2.78068      6.14603      6.42043         0.006819     -0.001464      0.003832
     -2.66397      6.09824     13.36764         0.000722     -0.003186      0.003553
     -2.72999      6.12417     20.27567         0.006998      0.000419      0.010656
      3.94976      5.40916      0.44966        -0.001730     -0.011219     -0.006358
      3.94503      5.34451      7.36013         0.000213      0.000007     -0.004309
      3.94166      5.44944     14.29472         0.003565     -0.000886     -0.003159
      0.83586      2.82299      6.43981        -0.002441      0.000956      0.002502
      0.83259      2.92784     13.37444         0.000415      0.000258      0.003113
      0.82763      2.86319     20.28485         0.001992      0.011059      0.006475
      1.86716      7.55239      3.90928        -0.007118     -0.005046      0.000394
      1.98342      7.62270     10.88469        -0.005795     -0.006255     -0.005537
      1.84776      7.53843     17.72835         0.001074      0.003437      0.001731
      2.92959      0.73392      3.00617        -0.001121     -0.003041     -0.001505
      2.79409      0.64971      9.84984         0.005802      0.006663      0.005460
      2.91042      0.72000     16.82535         0.007121      0.005745      0.000459
     -2.68232      6.11664      3.92275        -0.007867      0.004569     -0.000591
     -2.78206      6.16904     10.86892        -0.006165      0.004181      0.005326
     -2.77416      6.17808     17.77143        -0.010062      0.002284     -0.004055
      7.55154      2.09447      2.96318         0.010106     -0.002772      0.004714
      7.55974      2.10336      9.86560         0.005921     -0.004280     -0.005253
      7.45986      2.15579     16.81177         0.007176     -0.005224      0.001393
      0.82596      2.88699      3.93990         0.003639     -0.002034     -0.003982
      0.82416      2.74975     10.87912         0.004879     -0.002495     -0.000445
      0.83630      2.77372     17.78322        -0.001069      0.004144     -0.002956
      3.94120      5.49856      2.95130         0.001487     -0.004060      0.003375
      3.95342      5.52268      9.85544        -0.004359      0.002383      0.000648
      3.95153      5.38540     16.79461        -0.002648      0.001724      0.004578
     -0.85464      4.03162      1.73724         0.000463      0.008457      0.003167
     -0.84047      4.02140      8.62949        -0.000214     -0.000825      0.005666
     -0.84784      4.03904     15.57837         0.000006      0.002340     -0.001871
      5.62549      4.23337      5.15621        -0.002349     -0.004140      0.001795
      5.61814      4.25111     12.10507        -0.002570     -0.001696     -0.005656
      5.63202      4.24092     18.99733        -0.002193     -0.010270     -0.003429
      1.70470      5.51018      1.70524         0.002811      0.001143     -0.000625
      1.71257      5.53762      8.62836         0.003434      0.001167     -0.005542
      1.70683      5.50457     15.54882         0.004593      0.002406     -0.000991
      3.07070      2.76785      5.18569        -0.001894     -0.003307      0.001145
      3.06500      2.73474     12.10618        -0.000746     -0.002052      0.005558
      3.07272      2.76236     19.02934         0.000173     -0.002176      0.000316
     -0.88199      6.98710      1.73798         0.000159      0.007877     -0.011934
     -0.87152      6.98322      8.61310         0.000812      0.001994     -0.000336
     -0.85527      6.99609     15.55830        -0.001773      0.008519      0.002895
      5.63292      1.27632      5.17630         0.001257     -0.005533     -0.002957
      5.64916      1.28919     12.12146        -0.001425      0.000937      0.000426
      5.65945      1.28531     18.99653        -0.000738     -0.004710      0.011813
      5.03297      1.01046      1.66919        -0.010520      0.000891      0.000265
      5.03005      1.01542      8.72402         0.003205      0.001590     -0.007134
      5.01363      1.04272     15.50383        -0.002331     -0.005379     -0.002071
     -0.23610      7.22977      5.23068         0.002219      0.005706      0.002201
     -0.25249      7.25702     12.01056        -0.002403     -0.000574      0.007356
     -0.25548      7.26199     19.06557         0.011187     -0.000219     -0.000317
      6.14448      3.80351      1.76199        -0.002528      0.011243      0.005194
      6.15123      3.84973      8.70663        -0.000277      0.000137      0.007351
      6.14646      3.84203     15.51268        -0.003979      0.001829      0.002415
     -1.36885      4.43049      5.22193         0.002835     -0.001815     -0.002394
     -1.37359      4.42272     12.02797        -0.000567     -0.000128     -0.007390
     -1.36706      4.46894     18.97247         0.000895     -0.010466     -0.005129
      3.17687      3.41335      1.75572         0.001035      0.000699      0.000440
      3.14503      3.40781      8.72924        -0.001492      0.000718     -0.000673
      3.15353      3.38934     15.51696        -0.001198      0.000763      0.002453
      1.62401      4.88307      5.21750         0.001836     -0.002205     -0.002277
      1.63260      4.86462     12.00536         0.001564     -0.002490      0.000884
      1.60043      4.85904     18.97884        -0.000753     -0.001317     -0.000597
      0.05634      0.00625      1.61181         0.004759     -0.010745      0.003891
      0.00088      0.00246      8.26592        -0.004335      0.001263     -0.001842
     -4.79048      8.26764     15.79463        -0.002517     -0.001051      0.006342
      0.01579      0.00476      4.93997         0.002585      0.001142     -0.005492
     -4.77542      8.26997     12.46856         0.004215     -0.001293      0.001290
     -0.05523     -0.00631     19.12280        -0.004036      0.010920     -0.004815
      1.20828      2.13623      1.77875        -0.004944      0.007677     -0.001404
      1.18695      2.04250      8.65058         0.001753      0.000418     -0.002026
      1.18353      2.07242     15.54584         0.001414     -0.001250      0.005571
      3.59397      6.19996      5.18871        -0.001796      0.001623     -0.005666
      3.59064      6.22994     12.08395        -0.002177     -0.000097      0.001950
      3.56917      6.13590     18.95575         0.004612     -0.007388      0.001248
      7.18975     -0.01061      1.72491         0.006566      0.004966     -0.003699
      7.19168      0.00375      8.64760         0.003226     -0.001963      0.000675
      7.14289      0.00553     15.53933         0.002510     -0.000740     -0.001879
      2.41068     -0.00549      5.19523        -0.002450      0.000165      0.001820
     -2.41410      8.26868     12.08696        -0.003476      0.001597     -0.000589
      2.36366      0.01064     19.00980        -0.006764     -0.005402      0.003817
     -3.56037      6.15004      1.76083        -0.001390     -0.002928      0.007006
      5.95486      6.22900      8.64443         0.000433     -0.002826     -0.003702
     -3.58086      6.20348     15.53701         0.003926     -0.002036      0.002220
     -1.19378      2.06901      5.19755        -0.003578      0.002288     -0.002320
     -1.17727      2.04343     12.09011        -0.000053      0.003025      0.003891
     -1.21442      2.12253     18.97371         0.001911      0.002944     -0.006940
      0.00514      5.50118      6.92804        -0.004409     -0.001007     -0.001171
      0.00432      5.51136     13.81192        -0.005427     -0.004143     -0.000061
     -0.01551      5.50550      0.01224        -0.010447     -0.006406     -0.000897
      4.77328      2.76108      6.92265         0.005500      0.004084      0.000220
      4.77251      2.77131     13.80650         0.004444      0.001026      0.001281
      4.79285      2.76685     20.72237         0.010572      0.006511      0.000954
      4.76076      2.70786      3.47149         0.009359      0.002325     -0.004052
      4.78795      2.75719     10.40398        -0.004921     -0.004649     -0.001508
      4.77375      2.74593     17.27332         0.007634      0.000913     -0.001511
      0.00369      5.52650      3.46122        -0.007581     -0.000955      0.001562
     -0.01034      5.51523     10.33059         0.004945      0.004796      0.001339
      0.01678      5.56468     17.26307        -0.009258     -0.002469      0.003919
      3.66943      0.24794      1.72649        -0.001172      0.000125      0.006921
      3.67433      0.24442      8.63598        -0.002595      0.001341      0.003077
      3.66548      0.25248     15.55126         0.002879      0.000498     -0.003150
      1.11207      8.02000      5.18335        -0.002620     -0.004703      0.002534
      1.10324      8.02806     12.09856         0.002817     -0.006276     -0.002588
      1.10806      8.02455     19.00809         0.001428     -0.004272     -0.007023
      7.50750      3.03857      1.73042         0.001735     -0.000520      0.001670
      7.49648      3.05823      8.64183         0.002246      0.002048     -0.004232
      7.50082      3.06392     15.55157         0.004730      0.002206      0.001853
     -2.72330      5.20851      5.18300        -0.000316      0.000457     -0.002152
     -2.71887      5.21421     12.09273         0.001176      0.000676      0.004753
     -2.73013      5.23388     19.00413         0.001671      0.002883     -0.001640
      3.16048      4.97626      1.71458         0.000579      0.003705      0.003723
      3.15577      4.96791      8.64302        -0.003068     -0.000166     -0.000184
      3.15216      4.95111     15.53604        -0.001606      0.005776     -0.002545
      1.62543      3.32126      5.19846        -0.003126     -0.003486      0.002392
      1.62188      3.30447     12.09153        -0.000909      0.002314      0.001146
      1.61696      3.29611     19.01995        -0.004252     -0.002045     -0.003507
      0.04060      0.01094      3.96015         0.002354     -0.003272      0.003904
     -4.77062      8.26877     13.44670        -0.004947      0.000230     -0.001882
      9.10450     -0.03393     20.01817         0.005943     -0.005024      0.008713
      0.44729      0.03382      0.71577        -0.006335      0.004914     -0.007851
      9.54824      0.00363      7.28777         0.004930     -0.000184      0.002609
     -4.81539      8.26151     16.77447        -0.002280      0.003246     -0.004747
 -----------------------------------------------------------------------------------
    total drift:                               -0.000657     -0.000146     -0.000300


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -934.62796403 eV

  energy  without entropy=     -934.62796403  energy(sigma->0) =     -934.62796403
 
 d Force = 0.3696876E-03[ 0.249E-03, 0.490E-03]  d Energy = 0.3749838E-03-0.530E-05
 d Force = 0.1825779E-01[ 0.180E-01, 0.185E-01]  d Ewald  = 0.1825747E-01 0.317E-06


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.04: real time    0.04


--------------------------------------------------------------------------------------------------------


 stress matrix after NEB project (eV)
    -46.81506      0.47387      0.50169
      0.47387    -43.88508     -0.24115
      0.50169     -0.24115    -45.82545
  FORCES: max atom, RMS     0.014300    0.007470
  FORCE total and by dimension    0.085829    0.011934
  Stress total and by dimension   78.858043   46.815061


--------------------------------------------------------------------------------------------------------


    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   :      61321.75 KBytes
  max/ min on nodes  :       5747.35       4784.39

    ORTHCH:  cpu time    0.24: real time    0.25
     LOOP+:  cpu time   10.78: real time   10.84


----------------------------------------- Iteration   61(   1)  ---------------------------------------


    POTLOK:  cpu time    0.03: real time    0.03
    SETDIJ:  cpu time    0.01: real time    0.01
     EDDAV:  cpu time    1.74: real time    1.75
       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    1.83: real time    1.83

 eigenvalue-minimisations  :  4176
 total energy-change (2. order) : 0.1811252E-02  (-0.8773555E-01)
 number of electron     864.0000017 magnetization 
 augmentation part      122.8601381 magnetization 

 Broyden mixing:
  rms(total) = 0.21371E-01    rms(broyden)= 0.21285E-01
  rms(prec ) = 0.21739E-01
  weight for this iteration     100.00

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      3158.96111844
  Ewald energy   TEWEN  =    -49542.61193215
  -Hartree energ DENC   =    -17289.23934506
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      3631.58299367
  PAW double counting   =    101751.44502884  -101747.69511730
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -8039.75518293
  atomic energy  EATOM  =     67142.68628395
  ---------------------------------------------------
  free energy    TOTEN  =      -934.62615254 eV

  energy without entropy =     -934.62615254  energy(sigma->0) =     -934.62615254


--------------------------------------------------------------------------------------------------------




----------------------------------------- Iteration   61(   2)  ---------------------------------------


    POTLOK:  cpu time    0.03: real time    0.03
    SETDIJ:  cpu time    0.01: real time    0.01
    EDDIAG:  cpu time    0.34: real time    0.34
  RMM-DIIS:  cpu time    0.73: real time    0.73
    ORTHCH:  cpu time    0.12: real time    0.12
       DOS:  cpu time    0.00: real time    0.00
    CHARGE:  cpu time    0.04: real time    0.05
    MIXING:  cpu time    0.00: real time    0.00
    --------------------------------------------
      LOOP:  cpu time    1.27: real time    1.28

 eigenvalue-minimisations  :  4176
 total energy-change (2. order) :-0.2065378E-02  (-0.2365311E-02)
 number of electron     864.0000017 magnetization 
 augmentation part      122.8600999 magnetization 

 Broyden mixing:
  rms(total) = 0.80833E-02    rms(broyden)= 0.80494E-02
  rms(prec ) = 0.84947E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.9865
  0.9865

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      3158.96111844
  Ewald energy   TEWEN  =    -49542.61193215
  -Hartree energ DENC   =    -17289.23498447
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      3631.58174586
  PAW double counting   =    101748.66739823  -101744.91813266
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -8039.75971511
  atomic energy  EATOM  =     67142.68628395
  ---------------------------------------------------
  free energy    TOTEN  =      -934.62821791 eV

  energy without entropy =     -934.62821791  energy(sigma->0) =     -934.62821791


--------------------------------------------------------------------------------------------------------




----------------------------------------- Iteration   61(   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  :  5105
 total energy-change (2. order) : 0.1722121E-03  (-0.7740001E-04)
 number of electron     864.0000017 magnetization 
 augmentation part      122.8599874 magnetization 

 Broyden mixing:
  rms(total) = 0.49995E-02    rms(broyden)= 0.49949E-02
  rms(prec ) = 0.52822E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.6389
  1.0547  2.2232

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      3158.96111844
  Ewald energy   TEWEN  =    -49542.61193215
  -Hartree energ DENC   =    -17289.24339598
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      3631.58195786
  PAW double counting   =    101747.81467855  -101744.06508869
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -8039.75166769
  atomic energy  EATOM  =     67142.68628395
  ---------------------------------------------------
  free energy    TOTEN  =      -934.62804570 eV

  energy without entropy =     -934.62804570  energy(sigma->0) =     -934.62804570


--------------------------------------------------------------------------------------------------------




----------------------------------------- Iteration   61(   4)  ---------------------------------------


    POTLOK:  cpu time    0.03: real time    0.03
    SETDIJ:  cpu time    0.01: real time    0.01
    EDDIAG:  cpu time    0.34: real time    0.34
  RMM-DIIS:  cpu time    0.78: real time    0.78
    ORTHCH:  cpu time    0.12: real time    0.12
       DOS:  cpu time    0.00: real time    0.00
    CHARGE:  cpu time    0.05: real time    0.04
    MIXING:  cpu time    0.00: real time    0.00
    --------------------------------------------
      LOOP:  cpu time    1.32: real time    1.33

 eigenvalue-minimisations  :  4459
 total energy-change (2. order) : 0.4380121E-04  (-0.3926760E-04)
 number of electron     864.0000017 magnetization 
 augmentation part      122.8598650 magnetization 

 Broyden mixing:
  rms(total) = 0.14653E-02    rms(broyden)= 0.14631E-02
  rms(prec ) = 0.15522E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.3330
  2.2259  0.9746  0.7987

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      3158.96111844
  Ewald energy   TEWEN  =    -49542.61193215
  -Hartree energ DENC   =    -17289.26151587
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      3631.58281068
  PAW double counting   =    101746.60661792  -101742.85577820
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -8039.73560668
  atomic energy  EATOM  =     67142.68628395
  ---------------------------------------------------
  free energy    TOTEN  =      -934.62800190 eV

  energy without entropy =     -934.62800190  energy(sigma->0) =     -934.62800190


--------------------------------------------------------------------------------------------------------




----------------------------------------- Iteration   61(   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    1.14: real time    1.15
    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    1.68: real time    1.70

 eigenvalue-minimisations  :  6451
 total energy-change (2. order) : 0.5805443E-05  (-0.3282250E-05)
 number of electron     864.0000017 magnetization 
 augmentation part      122.8598361 magnetization 

 Broyden mixing:
  rms(total) = 0.87824E-03    rms(broyden)= 0.87804E-03
  rms(prec ) = 0.92711E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.4306
  2.2207  0.8887  1.3065  1.3065

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      3158.96111844
  Ewald energy   TEWEN  =    -49542.61193215
  -Hartree energ DENC   =    -17289.26068501
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      3631.58277934
  PAW double counting   =    101746.53287201  -101742.78184461
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -8039.73658807
  atomic energy  EATOM  =     67142.68628395
  ---------------------------------------------------
  free energy    TOTEN  =      -934.62799610 eV

  energy without entropy =     -934.62799610  energy(sigma->0) =     -934.62799610


--------------------------------------------------------------------------------------------------------




----------------------------------------- Iteration   61(   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    1.01: real time    1.01
    ORTHCH:  cpu time    0.12: real time    0.12
       DOS:  cpu time    0.00: real time    0.00
    CHARGE:  cpu time    0.04: real time    0.04
    MIXING:  cpu time    0.00: real time    0.00
    --------------------------------------------
      LOOP:  cpu time    1.55: real time    1.56

 eigenvalue-minimisations  :  5706
 total energy-change (2. order) :-0.5104084E-06  (-0.2303674E-05)
 number of electron     864.0000017 magnetization 
 augmentation part      122.8598499 magnetization 

 Broyden mixing:
  rms(total) = 0.40885E-03    rms(broyden)= 0.40831E-03
  rms(prec ) = 0.43850E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.4070
  2.4063  1.1124  1.1124  1.2020  1.2020

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      3158.96111844
  Ewald energy   TEWEN  =    -49542.61193215
  -Hartree energ DENC   =    -17289.25927175
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      3631.58273029
  PAW double counting   =    101746.41339015  -101742.66187783
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -8039.73843770
  atomic energy  EATOM  =     67142.68628395
  ---------------------------------------------------
  free energy    TOTEN  =      -934.62799661 eV

  energy without entropy =     -934.62799661  energy(sigma->0) =     -934.62799661


--------------------------------------------------------------------------------------------------------




----------------------------------------- Iteration   61(   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    0.75: real time    0.75
    ORTHCH:  cpu time    0.12: real time    0.12
       DOS:  cpu time    0.00: real time    0.00
    --------------------------------------------
      LOOP:  cpu time    1.24: real time    1.25

 eigenvalue-minimisations  :  3934
 total energy-change (2. order) :-0.8876668E-09  (-0.5972176E-06)
 number of electron     864.0000017 magnetization 
 augmentation part      122.8598499 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      3158.96111844
  Ewald energy   TEWEN  =    -49542.61193215
  -Hartree energ DENC   =    -17289.26072555
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      3631.58283383
  PAW double counting   =    101746.41763968  -101742.66597921
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -8039.73723560
  atomic energy  EATOM  =     67142.68628395
  ---------------------------------------------------
  free energy    TOTEN  =      -934.62799661 eV

  energy without entropy =     -934.62799661  energy(sigma->0) =     -934.62799661


--------------------------------------------------------------------------------------------------------




 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 -71.5229       2 -71.4701       3 -71.4832       4 -71.4836       5 -71.4682
       6 -71.5224       7 -71.5041       8 -71.4639       9 -71.4871      10 -71.4858
      11 -71.4624      12 -71.5034      13 -71.5002      14 -71.4563      15 -71.5026
      16 -71.5021      17 -71.4538      18 -71.4992      19 -71.4618      20 -71.4846
      21 -71.4997      22 -71.5014      23 -71.4853      24 -71.4627      25 -71.4833
      26 -71.4930      27 -71.5314      28 -71.5324      29 -71.4939      30 -71.4845
      31 -71.5119      32 -71.4846      33 -71.5083      34 -71.5088      35 -71.4851
      36 -71.5135      37 -71.7543      38 -71.7305      39 -71.6836      40 -71.6867
      41 -71.7331      42 -71.7567      43 -71.7462      44 -71.7251      45 -71.7063
      46 -71.7105      47 -71.7280      48 -71.7491      49 -71.7162      50 -71.7309
      51 -71.7023      52 -71.7055      53 -71.7346      54 -71.7194      55 -71.7054
      56 -71.6940      57 -71.6974      58 -71.6948      59 -71.6917      60 -71.7042
      61 -71.7481      62 -71.6975      63 -71.6885      64 -71.6874      65 -71.6953
      66 -71.7478      67 -71.7402      68 -71.6882      69 -71.7025      70 -71.7007
      71 -71.6863      72 -71.7393      73 -71.3151      74 -71.0885      75 -71.1489
      76 -71.1492      77 -71.0880      78 -71.3154      79 -44.6596      80 -44.5850
      81 -44.6209      82 -44.6216      83 -44.5846      84 -44.6601      85 -44.7053
      86 -44.6002      87 -44.6053      88 -44.6057      89 -44.5997      90 -44.7060
      91 -44.6162      92 -44.5890      93 -44.6324      94 -44.6328      95 -44.5889
      96 -44.6167      97 -44.7896      98 -44.9448      99 -44.8859     100 -44.9481
     101 -44.7925     102 -44.8881     103 -44.8377     104 -44.8637     105 -44.9038
     106 -44.9009     107 -44.8608     108 -44.8352     109 -86.5641     110 -86.5416
     111 -86.5344     112 -86.5344     113 -86.5412     114 -86.5641     115 -86.5787
     116 -86.5417     117 -86.5306     118 -86.5305     119 -86.5411     120 -86.5788
     121 -86.5697     122 -86.5376     123 -86.5484     124 -86.5487     125 -86.5371
     126 -86.5697     127 -35.7894     128 -35.7632     129 -36.2192     130 -36.2156
     131 -35.7623     132 -35.7868
 
 
 
 E-fermi :   2.0562     XC(G=0): -10.0062     alpha+bet :-11.5698


 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -36.0550      2.00000
      2     -36.0518      2.00000
      3     -36.0198      2.00000
      4     -36.0171      2.00000
      5     -36.0017      2.00000
      6     -35.9995      2.00000
      7     -35.9852      2.00000
      8     -35.9822      2.00000
      9     -35.9554      2.00000
     10     -35.9529      2.00000
     11     -35.9149      2.00000
     12     -35.9120      2.00000
     13     -35.8251      2.00000
     14     -35.8244      2.00000
     15     -35.7881      2.00000
     16     -35.7876      2.00000
     17     -35.7555      2.00000
     18     -35.7551      2.00000
     19     -35.7466      2.00000
     20     -35.7462      2.00000
     21     -35.7439      2.00000
     22     -35.7433      2.00000
     23     -35.7307      2.00000
     24     -35.7302      2.00000
     25     -35.7233      2.00000
     26     -35.7225      2.00000
     27     -35.7125      2.00000
     28     -35.7123      2.00000
     29     -35.7088      2.00000
     30     -35.7079      2.00000
     31     -18.3215      2.00000
     32     -18.3003      2.00000
     33     -18.2947      2.00000
     34     -18.2838      2.00000
     35     -18.2715      2.00000
     36     -18.2591      2.00000
     37     -18.2550      2.00000
     38     -18.2456      2.00000
     39     -18.2448      2.00000
     40     -18.2221      2.00000
     41     -18.2219      2.00000
     42     -18.1725      2.00000
     43     -18.1680      2.00000
     44     -18.1551      2.00000
     45     -18.1519      2.00000
     46     -18.1477      2.00000
     47     -18.0720      2.00000
     48     -18.0630      2.00000
     49     -17.5648      2.00000
     50     -17.4529      2.00000
     51     -17.4429      2.00000
     52     -17.3011      2.00000
     53     -17.2960      2.00000
     54     -17.2723      2.00000
     55     -17.2463      2.00000
     56     -17.2444      2.00000
     57     -17.2343      2.00000
     58     -17.2336      2.00000
     59     -17.2274      2.00000
     60     -17.2268      2.00000
     61     -17.2112      2.00000
     62     -17.1845      2.00000
     63     -17.1843      2.00000
     64     -17.1804      2.00000
     65     -17.1798      2.00000
     66     -17.1734      2.00000
     67     -17.1606      2.00000
     68     -17.1471      2.00000
     69     -17.1303      2.00000
     70     -17.1117      2.00000
     71     -17.1068      2.00000
     72     -17.1053      2.00000
     73     -17.0877      2.00000
     74     -17.0860      2.00000
     75     -17.0816      2.00000
     76     -17.0763      2.00000
     77     -17.0751      2.00000
     78     -17.0723      2.00000
     79     -17.0699      2.00000
     80     -17.0548      2.00000
     81     -17.0535      2.00000
     82     -17.0449      2.00000
     83     -17.0441      2.00000
     84     -17.0389      2.00000
     85     -17.0383      2.00000
     86     -17.0286      2.00000
     87     -17.0278      2.00000
     88     -17.0033      2.00000
     89     -16.9925      2.00000
     90     -16.9623      2.00000
     91     -16.9613      2.00000
     92     -16.9509      2.00000
     93     -16.9347      2.00000
     94     -16.9314      2.00000
     95     -16.9234      2.00000
     96     -16.9230      2.00000
     97     -16.9123      2.00000
     98     -16.8966      2.00000
     99     -16.8916      2.00000
    100     -16.8897      2.00000
    101     -16.8872      2.00000
    102     -16.8816      2.00000
    103     -16.8806      2.00000
    104     -16.8767      2.00000
    105     -16.8727      2.00000
    106     -16.8664      2.00000
    107     -16.8632      2.00000
    108     -16.8615      2.00000
    109     -16.8570      2.00000
    110     -16.8507      2.00000
    111     -16.8493      2.00000
    112     -16.8455      2.00000
    113     -16.8426      2.00000
    114     -16.8386      2.00000
    115     -16.8352      2.00000
    116     -16.8039      2.00000
    117     -16.8017      2.00000
    118     -16.7911      2.00000
    119     -16.7812      2.00000
    120     -16.7752      2.00000
    121     -16.7701      2.00000
    122     -16.7373      2.00000
    123     -16.7304      2.00000
    124     -16.6993      2.00000
    125     -16.6975      2.00000
    126     -16.6948      2.00000
    127     -16.6877      2.00000
    128     -16.6838      2.00000
    129     -16.6811      2.00000
    130     -16.6750      2.00000
    131     -16.6433      2.00000
    132     -16.6432      2.00000
    133     -16.6400      2.00000
    134     -16.6313      2.00000
    135     -16.6141      2.00000
    136     -16.6106      2.00000
    137     -16.5951      2.00000
    138     -16.5909      2.00000
    139     -15.5873      2.00000
    140     -15.4464      2.00000
    141     -15.4435      2.00000
    142     -15.4359      2.00000
    143     -15.4228      2.00000
    144     -15.3898      2.00000
    145     -15.3832      2.00000
    146     -15.3824      2.00000
    147     -15.3723      2.00000
    148     -15.3585      2.00000
    149     -15.3517      2.00000
    150     -15.3481      2.00000
    151     -15.3239      2.00000
    152     -15.3192      2.00000
    153     -15.3145      2.00000
    154     -15.3019      2.00000
    155     -15.2518      2.00000
    156     -15.2457      2.00000
    157     -15.2375      2.00000
    158     -15.2326      2.00000
    159     -15.2301      2.00000
    160     -15.2235      2.00000
    161     -15.2205      2.00000
    162     -15.2061      2.00000
    163     -15.2034      2.00000
    164     -15.1929      2.00000
    165     -15.1890      2.00000
    166     -15.1879      2.00000
    167     -15.1833      2.00000
    168     -15.1766      2.00000
    169     -15.1696      2.00000
    170     -15.1686      2.00000
    171     -15.1680      2.00000
    172     -15.1622      2.00000
    173     -15.1451      2.00000
    174     -15.1400      2.00000
    175     -15.1092      2.00000
    176     -15.0991      2.00000
    177     -15.0941      2.00000
    178     -15.0855      2.00000
    179     -15.0821      2.00000
    180     -15.0817      2.00000
    181     -15.0805      2.00000
    182     -15.0573      2.00000
    183     -15.0534      2.00000
    184     -15.0428      2.00000
    185     -15.0392      2.00000
    186     -15.0357      2.00000
    187     -15.0300      2.00000
    188     -15.0176      2.00000
    189     -15.0102      2.00000
    190     -14.9647      2.00000
    191     -14.9493      2.00000
    192     -14.9481      2.00000
    193     -14.9307      2.00000
    194     -14.8068      2.00000
    195     -14.7400      2.00000
    196     -14.7184      2.00000
    197     -14.6513      2.00000
    198     -14.6384      2.00000
    199      -5.3283      2.00000
    200      -5.1842      2.00000
    201      -5.1756      2.00000
    202      -5.0006      2.00000
    203      -4.9974      2.00000
    204      -4.9357      2.00000
    205      -4.9244      2.00000
    206      -4.9144      2.00000
    207      -4.9065      2.00000
    208      -4.9063      2.00000
    209      -4.8925      2.00000
    210      -4.8535      2.00000
    211      -4.8468      2.00000
    212      -4.8272      2.00000
    213      -4.8199      2.00000
    214      -4.8189      2.00000
    215      -4.8177      2.00000
    216      -4.8132      2.00000
    217      -3.2882      2.00000
    218      -3.1325      2.00000
    219      -3.0823      2.00000
    220      -3.0741      2.00000
    221      -3.0380      2.00000
    222      -3.0207      2.00000
    223      -3.0195      2.00000
    224      -3.0176      2.00000
    225      -3.0036      2.00000
    226      -2.9953      2.00000
    227      -2.9946      2.00000
    228      -2.9792      2.00000
    229      -2.9785      2.00000
    230      -2.9698      2.00000
    231      -2.9637      2.00000
    232      -2.9326      2.00000
    233      -2.9285      2.00000
    234      -2.9261      2.00000
    235      -2.8659      2.00000
    236      -2.8424      2.00000
    237      -2.8154      2.00000
    238      -2.7793      2.00000
    239      -2.7742      2.00000
    240      -2.7527      2.00000
    241      -2.7485      2.00000
    242      -2.7171      2.00000
    243      -2.6932      2.00000
    244      -2.6593      2.00000
    245      -2.6528      2.00000
    246      -2.6395      2.00000
    247      -2.6384      2.00000
    248      -2.6326      2.00000
    249      -2.6066      2.00000
    250      -2.6010      2.00000
    251      -2.5734      2.00000
    252      -2.5587      2.00000
    253      -2.5528      2.00000
    254      -2.5483      2.00000
    255      -2.5456      2.00000
    256      -2.5403      2.00000
    257      -2.4887      2.00000
    258      -2.4803      2.00000
    259      -2.4715      2.00000
    260      -2.4651      2.00000
    261      -2.4594      2.00000
    262      -2.4505      2.00000
    263      -2.4432      2.00000
    264      -2.4385      2.00000
    265      -2.4202      2.00000
    266      -2.4179      2.00000
    267      -2.4126      2.00000
    268      -2.4107      2.00000
    269      -2.4003      2.00000
    270      -2.3577      2.00000
    271      -2.3389      2.00000
    272      -2.3172      2.00000
    273      -2.3129      2.00000
    274      -2.1567      2.00000
    275      -1.8681      2.00000
    276      -1.7589      2.00000
    277      -1.1065      2.00000
    278      -1.0879      2.00000
    279      -1.0834      2.00000
    280      -1.0631      2.00000
    281      -1.0433      2.00000
    282      -1.0091      2.00000
    283      -0.8868      2.00000
    284      -0.8690      2.00000
    285      -0.8686      2.00000
    286      -0.8626      2.00000
    287      -0.7927      2.00000
    288      -0.7867      2.00000
    289      -0.7422      2.00000
    290      -0.7379      2.00000
    291      -0.7173      2.00000
    292      -0.6942      2.00000
    293      -0.6840      2.00000
    294      -0.6792      2.00000
    295      -0.6750      2.00000
    296      -0.6688      2.00000
    297      -0.6596      2.00000
    298      -0.6142      2.00000
    299      -0.5289      2.00000
    300      -0.5176      2.00000
    301      -0.5097      2.00000
    302      -0.5085      2.00000
    303      -0.5041      2.00000
    304      -0.4976      2.00000
    305      -0.4895      2.00000
    306      -0.4676      2.00000
    307      -0.4632      2.00000
    308      -0.4618      2.00000
    309      -0.4597      2.00000
    310      -0.4494      2.00000
    311      -0.4355      2.00000
    312      -0.4041      2.00000
    313      -0.3991      2.00000
    314      -0.3849      2.00000
    315      -0.3698      2.00000
    316      -0.3533      2.00000
    317      -0.3530      2.00000
    318      -0.3485      2.00000
    319      -0.3461      2.00000
    320      -0.3303      2.00000
    321      -0.3173      2.00000
    322      -0.3110      2.00000
    323      -0.3004      2.00000
    324      -0.2762      2.00000
    325      -0.2657      2.00000
    326      -0.2654      2.00000
    327      -0.2584      2.00000
    328      -0.2449      2.00000
    329      -0.0642      2.00000
    330      -0.0537      2.00000
    331       0.0124      2.00000
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    490       9.3984      0.00000
    491       9.4110      0.00000
    492       9.4118      0.00000
    493       9.4282      0.00000
    494       9.4317      0.00000
    495       9.4452      0.00000
    496       9.4491      0.00000
    497       9.4592      0.00000
    498       9.4629      0.00000
    499       9.4706      0.00000
    500       9.4883      0.00000
    501       9.4979      0.00000
    502       9.5132      0.00000
    503       9.5150      0.00000
    504       9.5396      0.00000
    505       9.5543      0.00000
    506       9.5788      0.00000
    507       9.6117      0.00000
    508       9.6126      0.00000
    509       9.6303      0.00000
    510       9.6613      0.00000
    511       9.6773      0.00000
    512       9.6790      0.00000
    513       9.7046      0.00000
    514       9.7216      0.00000
    515       9.7414      0.00000
    516       9.7559      0.00000
    517       9.7661      0.00000
    518       9.7976      0.00000
    519       9.8067      0.00000
    520       9.8427      0.00000
    521       9.8430      0.00000
    522       9.8624      0.00000

 k-point     4 :       0.5000    0.5000    0.0000
  band No.  band energies     occupation 
      1     -36.0550      2.00000
      2     -36.0517      2.00000
      3     -36.0198      2.00000
      4     -36.0171      2.00000
      5     -36.0017      2.00000
      6     -35.9995      2.00000
      7     -35.9852      2.00000
      8     -35.9822      2.00000
      9     -35.9554      2.00000
     10     -35.9529      2.00000
     11     -35.9149      2.00000
     12     -35.9120      2.00000
     13     -35.8251      2.00000
     14     -35.8244      2.00000
     15     -35.7881      2.00000
     16     -35.7876      2.00000
     17     -35.7555      2.00000
     18     -35.7551      2.00000
     19     -35.7466      2.00000
     20     -35.7462      2.00000
     21     -35.7439      2.00000
     22     -35.7433      2.00000
     23     -35.7307      2.00000
     24     -35.7302      2.00000
     25     -35.7233      2.00000
     26     -35.7225      2.00000
     27     -35.7125      2.00000
     28     -35.7123      2.00000
     29     -35.7088      2.00000
     30     -35.7079      2.00000
     31     -18.3174      2.00000
     32     -18.3173      2.00000
     33     -18.2954      2.00000
     34     -18.2933      2.00000
     35     -18.2824      2.00000
     36     -18.2797      2.00000
     37     -18.2349      2.00000
     38     -18.2329      2.00000
     39     -18.2289      2.00000
     40     -18.2257      2.00000
     41     -18.2202      2.00000
     42     -18.2082      2.00000
     43     -18.1700      2.00000
     44     -18.1681      2.00000
     45     -18.1291      2.00000
     46     -18.1255      2.00000
     47     -18.1177      2.00000
     48     -18.0281      2.00000
     49     -17.4137      2.00000
     50     -17.3989      2.00000
     51     -17.3709      2.00000
     52     -17.3636      2.00000
     53     -17.3505      2.00000
     54     -17.3466      2.00000
     55     -17.2494      2.00000
     56     -17.2479      2.00000
     57     -17.2406      2.00000
     58     -17.2338      2.00000
     59     -17.2206      2.00000
     60     -17.2189      2.00000
     61     -17.2076      2.00000
     62     -17.2014      2.00000
     63     -17.1945      2.00000
     64     -17.1842      2.00000
     65     -17.1770      2.00000
     66     -17.1574      2.00000
     67     -17.1522      2.00000
     68     -17.1465      2.00000
     69     -17.1398      2.00000
     70     -17.1357      2.00000
     71     -17.1304      2.00000
     72     -17.1182      2.00000
     73     -17.1119      2.00000
     74     -17.1095      2.00000
     75     -17.1076      2.00000
     76     -17.0883      2.00000
     77     -17.0736      2.00000
     78     -17.0608      2.00000
     79     -17.0593      2.00000
     80     -17.0533      2.00000
     81     -17.0502      2.00000
     82     -17.0411      2.00000
     83     -17.0356      2.00000
     84     -17.0316      2.00000
     85     -17.0188      2.00000
     86     -17.0160      2.00000
     87     -17.0087      2.00000
     88     -16.9902      2.00000
     89     -16.9889      2.00000
     90     -16.9750      2.00000
     91     -16.9511      2.00000
     92     -16.9473      2.00000
     93     -16.9371      2.00000
     94     -16.9295      2.00000
     95     -16.9237      2.00000
     96     -16.9121      2.00000
     97     -16.9080      2.00000
     98     -16.9006      2.00000
     99     -16.8994      2.00000
    100     -16.8965      2.00000
    101     -16.8950      2.00000
    102     -16.8879      2.00000
    103     -16.8832      2.00000
    104     -16.8826      2.00000
    105     -16.8784      2.00000
    106     -16.8745      2.00000
    107     -16.8712      2.00000
    108     -16.8629      2.00000
    109     -16.8517      2.00000
    110     -16.8495      2.00000
    111     -16.8489      2.00000
    112     -16.8404      2.00000
    113     -16.8389      2.00000
    114     -16.8274      2.00000
    115     -16.8188      2.00000
    116     -16.8058      2.00000
    117     -16.7985      2.00000
    118     -16.7878      2.00000
    119     -16.7784      2.00000
    120     -16.7774      2.00000
    121     -16.7733      2.00000
    122     -16.7587      2.00000
    123     -16.7282      2.00000
    124     -16.7241      2.00000
    125     -16.7074      2.00000
    126     -16.7053      2.00000
    127     -16.6860      2.00000
    128     -16.6757      2.00000
    129     -16.6716      2.00000
    130     -16.6616      2.00000
    131     -16.6441      2.00000
    132     -16.6419      2.00000
    133     -16.6283      2.00000
    134     -16.6243      2.00000
    135     -16.6148      2.00000
    136     -16.6118      2.00000
    137     -16.6023      2.00000
    138     -16.5956      2.00000
    139     -15.5212      2.00000
    140     -15.4866      2.00000
    141     -15.4421      2.00000
    142     -15.4280      2.00000
    143     -15.4179      2.00000
    144     -15.4114      2.00000
    145     -15.3911      2.00000
    146     -15.3868      2.00000
    147     -15.3725      2.00000
    148     -15.3590      2.00000
    149     -15.3470      2.00000
    150     -15.3456      2.00000
    151     -15.3407      2.00000
    152     -15.3139      2.00000
    153     -15.3118      2.00000
    154     -15.3075      2.00000
    155     -15.3040      2.00000
    156     -15.2979      2.00000
    157     -15.2689      2.00000
    158     -15.2576      2.00000
    159     -15.2508      2.00000
    160     -15.2440      2.00000
    161     -15.2161      2.00000
    162     -15.2148      2.00000
    163     -15.2139      2.00000
    164     -15.2084      2.00000
    165     -15.1957      2.00000
    166     -15.1885      2.00000
    167     -15.1814      2.00000
    168     -15.1766      2.00000
    169     -15.1646      2.00000
    170     -15.1614      2.00000
    171     -15.1320      2.00000
    172     -15.1218      2.00000
    173     -15.1149      2.00000
    174     -15.1080      2.00000
    175     -15.1065      2.00000
    176     -15.0981      2.00000
    177     -15.0890      2.00000
    178     -15.0844      2.00000
    179     -15.0704      2.00000
    180     -15.0677      2.00000
    181     -15.0640      2.00000
    182     -15.0577      2.00000
    183     -15.0517      2.00000
    184     -15.0479      2.00000
    185     -15.0473      2.00000
    186     -15.0394      2.00000
    187     -15.0362      2.00000
    188     -14.9998      2.00000
    189     -14.9977      2.00000
    190     -14.9726      2.00000
    191     -14.9603      2.00000
    192     -14.9501      2.00000
    193     -14.9026      2.00000
    194     -14.7919      2.00000
    195     -14.7232      2.00000
    196     -14.7115      2.00000
    197     -14.6513      2.00000
    198     -14.6420      2.00000
    199      -5.1940      2.00000
    200      -5.1254      2.00000
    201      -5.0890      2.00000
    202      -5.0739      2.00000
    203      -5.0075      2.00000
    204      -5.0041      2.00000
    205      -4.9951      2.00000
    206      -4.9284      2.00000
    207      -4.9283      2.00000
    208      -4.9248      2.00000
    209      -4.9091      2.00000
    210      -4.9045      2.00000
    211      -4.8596      2.00000
    212      -4.8364      2.00000
    213      -4.8264      2.00000
    214      -4.7946      2.00000
    215      -4.7803      2.00000
    216      -4.7395      2.00000
    217      -3.3163      2.00000
    218      -3.3105      2.00000
    219      -3.2401      2.00000
    220      -3.2259      2.00000
    221      -3.2011      2.00000
    222      -3.1938      2.00000
    223      -3.1792      2.00000
    224      -2.9936      2.00000
    225      -2.9898      2.00000
    226      -2.9795      2.00000
    227      -2.9664      2.00000
    228      -2.9562      2.00000
    229      -2.9496      2.00000
    230      -2.9116      2.00000
    231      -2.8971      2.00000
    232      -2.8917      2.00000
    233      -2.8733      2.00000
    234      -2.8654      2.00000
    235      -2.8532      2.00000
    236      -2.8477      2.00000
    237      -2.8459      2.00000
    238      -2.8228      2.00000
    239      -2.8179      2.00000
    240      -2.8052      2.00000
    241      -2.7915      2.00000
    242      -2.7891      2.00000
    243      -2.7524      2.00000
    244      -2.6723      2.00000
    245      -2.6589      2.00000
    246      -2.6494      2.00000
    247      -2.6326      2.00000
    248      -2.6179      2.00000
    249      -2.6145      2.00000
    250      -2.6100      2.00000
    251      -2.5862      2.00000
    252      -2.5776      2.00000
    253      -2.5617      2.00000
    254      -2.5368      2.00000
    255      -2.4909      2.00000
    256      -2.4751      2.00000
    257      -2.4643      2.00000
    258      -2.4523      2.00000
    259      -2.4491      2.00000
    260      -2.4327      2.00000
    261      -2.4243      2.00000
    262      -2.4186      2.00000
    263      -2.4136      2.00000
    264      -2.3755      2.00000
    265      -2.3742      2.00000
    266      -2.3435      2.00000
    267      -2.3434      2.00000
    268      -2.3337      2.00000
    269      -2.3297      2.00000
    270      -2.3212      2.00000
    271      -2.2811      2.00000
    272      -2.2769      2.00000
    273      -2.2067      2.00000
    274      -2.1489      2.00000
    275      -1.8700      2.00000
    276      -1.7354      2.00000
    277      -1.0622      2.00000
    278      -1.0013      2.00000
    279      -0.9970      2.00000
    280      -0.9792      2.00000
    281      -0.9786      2.00000
    282      -0.9717      2.00000
    283      -0.9528      2.00000
    284      -0.8414      2.00000
    285      -0.8386      2.00000
    286      -0.8173      2.00000
    287      -0.7996      2.00000
    288      -0.7936      2.00000
    289      -0.7779      2.00000
    290      -0.7749      2.00000
    291      -0.7519      2.00000
    292      -0.6869      2.00000
    293      -0.6765      2.00000
    294      -0.6187      2.00000
    295      -0.6135      2.00000
    296      -0.5927      2.00000
    297      -0.5819      2.00000
    298      -0.5765      2.00000
    299      -0.5621      2.00000
    300      -0.5507      2.00000
    301      -0.5475      2.00000
    302      -0.5376      2.00000
    303      -0.5258      2.00000
    304      -0.4894      2.00000
    305      -0.4843      2.00000
    306      -0.4839      2.00000
    307      -0.4743      2.00000
    308      -0.4680      2.00000
    309      -0.4577      2.00000
    310      -0.4539      2.00000
    311      -0.4310      2.00000
    312      -0.4245      2.00000
    313      -0.4153      2.00000
    314      -0.3980      2.00000
    315      -0.3963      2.00000
    316      -0.3495      2.00000
    317      -0.3451      2.00000
    318      -0.3356      2.00000
    319      -0.3187      2.00000
    320      -0.3148      2.00000
    321      -0.3068      2.00000
    322      -0.2945      2.00000
    323      -0.2824      2.00000
    324      -0.2539      2.00000
    325      -0.2494      2.00000
    326      -0.2426      2.00000
    327      -0.2068      2.00000
    328      -0.1987      2.00000
    329      -0.1949      2.00000
    330      -0.1548      2.00000
    331      -0.1043      2.00000
    332      -0.0942      2.00000
    333      -0.0498      2.00000
    334      -0.0469      2.00000
    335      -0.0427      2.00000
    336      -0.0323      2.00000
    337       0.0251      2.00000
    338       0.0480      2.00000
    339       0.0612      2.00000
    340       0.0936      2.00000
    341       0.1119      2.00000
    342       0.1159      2.00000
    343       0.1523      2.00000
    344       0.1533      2.00000
    345       0.1646      2.00000
    346       0.1678      2.00000
    347       0.1711      2.00000
    348       0.1871      2.00000
    349       0.2074      2.00000
    350       0.2217      2.00000
    351       0.2257      2.00000
    352       0.2330      2.00000
    353       0.2725      2.00000
    354       0.3098      2.00000
    355       0.3137      2.00000
    356       0.3375      2.00000
    357       0.3383      2.00000
    358       0.4181      2.00000
    359       0.4369      2.00000
    360       0.4518      2.00000
    361       0.4748      2.00000
    362       0.4960      2.00000
    363       0.5056      2.00000
    364       0.5094      2.00000
    365       0.5200      2.00000
    366       0.5636      2.00000
    367       0.8296      2.00000
    368       0.8723      2.00000
    369       0.9182      2.00000
    370       0.9275      2.00000
    371       0.9393      2.00000
    372       0.9582      2.00000
    373       0.9882      2.00000
    374       1.0320      2.00000
    375       1.0669      2.00000
    376       1.0702      2.00000
    377       1.0939      2.00000
    378       1.1028      2.00000
    379       1.1406      2.00000
    380       1.1482      2.00000
    381       1.1527      2.00000
    382       1.1638      2.00000
    383       1.1778      2.00000
    384       1.1833      2.00000
    385       1.1909      2.00000
    386       1.2150      2.00000
    387       1.2291      2.00000
    388       1.2321      2.00000
    389       1.2410      2.00000
    390       1.2444      2.00000
    391       1.2581      2.00000
    392       1.2687      2.00000
    393       1.2944      2.00000
    394       1.2976      2.00000
    395       1.3128      2.00000
    396       1.3165      2.00000
    397       1.3310      2.00000
    398       1.3456      2.00000
    399       1.3492      2.00000
    400       1.3652      2.00000
    401       1.3739      2.00000
    402       1.3906      2.00000
    403       1.4069      2.00000
    404       1.4148      2.00000
    405       1.4340      2.00000
    406       1.4413      2.00000
    407       1.4729      2.00000
    408       1.4753      2.00000
    409       1.4824      2.00000
    410       1.4828      2.00000
    411       1.5081      2.00000
    412       1.5191      2.00000
    413       1.5474      2.00000
    414       1.5493      2.00000
    415       1.5542      2.00000
    416       1.5678      2.00000
    417       1.5704      2.00000
    418       1.5838      2.00000
    419       1.5966      2.00000
    420       1.6009      2.00000
    421       1.6109      2.00000
    422       1.6333      2.00000
    423       1.6373      2.00000
    424       1.6616      2.00000
    425       1.6681      2.00000
    426       1.7416      2.00000
    427       1.7665      2.00000
    428       1.7828      2.00000
    429       1.7974      2.00000
    430       1.8002      2.00000
    431       1.8066      2.00000
    432       1.8184      2.00000
    433       7.6482      0.00000
    434       8.1102      0.00000
    435       8.1515      0.00000
    436       8.1788      0.00000
    437       8.1889      0.00000
    438       8.4185      0.00000
    439       8.4399      0.00000
    440       8.4492      0.00000
    441       8.4679      0.00000
    442       8.4810      0.00000
    443       8.5223      0.00000
    444       8.5514      0.00000
    445       8.5554      0.00000
    446       8.6018      0.00000
    447       8.6332      0.00000
    448       8.6513      0.00000
    449       8.6650      0.00000
    450       8.7618      0.00000
    451       8.7744      0.00000
    452       8.7911      0.00000
    453       8.8260      0.00000
    454       8.8489      0.00000
    455       8.8713      0.00000
    456       8.8739      0.00000
    457       8.8927      0.00000
    458       8.9050      0.00000
    459       8.9225      0.00000
    460       8.9264      0.00000
    461       8.9396      0.00000
    462       8.9739      0.00000
    463       8.9748      0.00000
    464       8.9854      0.00000
    465       9.0254      0.00000
    466       9.0773      0.00000
    467       9.0783      0.00000
    468       9.0930      0.00000
    469       9.1262      0.00000
    470       9.1448      0.00000
    471       9.1464      0.00000
    472       9.1607      0.00000
    473       9.1644      0.00000
    474       9.1761      0.00000
    475       9.2144      0.00000
    476       9.2295      0.00000
    477       9.2326      0.00000
    478       9.2461      0.00000
    479       9.2584      0.00000
    480       9.2750      0.00000
    481       9.3006      0.00000
    482       9.3212      0.00000
    483       9.3260      0.00000
    484       9.3467      0.00000
    485       9.3560      0.00000
    486       9.3584      0.00000
    487       9.3676      0.00000
    488       9.3810      0.00000
    489       9.3902      0.00000
    490       9.4025      0.00000
    491       9.4074      0.00000
    492       9.4117      0.00000
    493       9.4307      0.00000
    494       9.4421      0.00000
    495       9.4426      0.00000
    496       9.4437      0.00000
    497       9.4630      0.00000
    498       9.4695      0.00000
    499       9.4820      0.00000
    500       9.4877      0.00000
    501       9.4889      0.00000
    502       9.4995      0.00000
    503       9.5143      0.00000
    504       9.5487      0.00000
    505       9.5566      0.00000
    506       9.5791      0.00000
    507       9.5827      0.00000
    508       9.6140      0.00000
    509       9.6405      0.00000
    510       9.6516      0.00000
    511       9.6733      0.00000
    512       9.6919      0.00000
    513       9.7064      0.00000
    514       9.7080      0.00000
    515       9.7394      0.00000
    516       9.7514      0.00000
    517       9.7582      0.00000
    518       9.7877      0.00000
    519       9.8126      0.00000
    520       9.8396      0.00000
    521       9.8423      0.00000
    522       9.8705      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
 12.379 -15.077   0.024  -0.065  -0.044  -0.030   0.081   0.055
-15.077  18.385  -0.031   0.082   0.055   0.039  -0.104  -0.070
  0.024  -0.031  -8.571   0.026   0.021  10.314  -0.035  -0.027
 -0.065   0.082   0.026  -8.645  -0.054  -0.035  10.413   0.072
 -0.044   0.055   0.021  -0.054  -8.603  -0.027   0.072  10.357
 -0.030   0.039  10.314  -0.035  -0.027 -12.262   0.047   0.037
  0.081  -0.104  -0.035  10.413   0.072   0.047 -12.396  -0.097
  0.055  -0.070  -0.027   0.072  10.357   0.037  -0.097 -12.320
 total augmentation occupancy for first ion, spin component:           1
  2.916   0.520  -0.090   0.246   0.168  -0.039   0.108   0.073
  0.520   0.138  -0.085   0.230   0.156  -0.021   0.060   0.040
 -0.090  -0.085   2.209  -0.038  -0.044   0.263  -0.037  -0.031
  0.246   0.230  -0.038   2.372   0.111  -0.036   0.374   0.081
  0.168   0.156  -0.044   0.111   2.262  -0.031   0.081   0.308
 -0.039  -0.021   0.263  -0.036  -0.031   0.036  -0.011  -0.009
  0.108   0.060  -0.037   0.374   0.081  -0.011   0.069   0.024
  0.073   0.040  -0.031   0.081   0.308  -0.009   0.024   0.049


------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.04: real time    0.05
    FORLOC:  cpu time    0.02: real time    0.01
    FORNL :  cpu time    0.44: real time    0.44
    STRESS:  cpu time    1.33: real time    1.34
    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  3158.96112  3158.96112  3158.96112
  Ewald  -16831.59241-16854.28807-15857.20032    16.51567    26.15396   -53.53790
  Hartree  5621.46995  5609.89264  6057.89784     7.90897    13.99084   -10.62603
  E(xc)   -4053.13245 -4053.26327 -4048.53914     0.05286     0.01708    -0.26554
  Local   -2051.18867 -2022.57247 -3383.25089   -23.51637   -40.42500    47.09655
  n-local -2180.13244 -2181.00894 -2195.72710    -0.03631     0.38822     0.42506
  augment  1163.91289  1164.36728  1164.15612    -0.01325    -0.01088     1.04827
  Kinetic 15124.92413 15133.89958 15057.91828    -0.36369    -0.38186    16.31102
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total     -46.77788   -44.01213   -45.78410     0.54789    -0.26763     0.45142
  in kB     -45.74283   -43.03827   -44.77103     0.53576    -0.26170     0.44143
  external pressure =      -44.52 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
 -----------------------------------------------------------------------------------------------
   0.861E+02 -.733E+00 0.100E+03   -.104E+03 0.106E+02 -.127E+03   0.178E+02 -.989E+01 0.264E+02   -.111E-02 -.586E-03 -.450E-04
   0.842E+02 -.273E+01 0.916E+02   -.996E+02 0.140E+02 -.119E+03   0.154E+02 -.113E+02 0.276E+02   -.557E-03 0.241E-03 0.426E-03
   0.936E+02 0.577E+01 0.112E+03   -.112E+03 0.327E+01 -.139E+03   0.180E+02 -.904E+01 0.269E+02   -.102E-02 -.634E-03 0.795E-03
   -.936E+02 -.575E+01 -.112E+03   0.112E+03 -.330E+01 0.139E+03   -.179E+02 0.906E+01 -.269E+02   0.103E-02 0.675E-03 -.709E-03
   -.842E+02 0.272E+01 -.916E+02   0.995E+02 -.140E+02 0.119E+03   -.154E+02 0.113E+02 -.276E+02   0.587E-03 -.236E-03 -.362E-03
   -.861E+02 0.770E+00 -.100E+03   0.104E+03 -.107E+02 0.127E+03   -.178E+02 0.990E+01 -.264E+02   0.114E-02 0.640E-03 -.451E-05
   -.443E+02 0.734E+02 0.100E+03   0.439E+02 -.926E+02 -.128E+03   0.363E+00 0.192E+02 0.276E+02   -.853E-03 0.392E-03 -.226E-03
   -.405E+02 0.739E+02 0.931E+02   0.388E+02 -.930E+02 -.121E+03   0.165E+01 0.191E+02 0.277E+02   -.144E-03 0.614E-03 -.919E-04
   -.512E+02 0.774E+02 0.111E+03   0.522E+02 -.973E+02 -.138E+03   -.988E+00 0.198E+02 0.269E+02   -.666E-03 0.294E-03 -.683E-04
   0.512E+02 -.774E+02 -.111E+03   -.522E+02 0.972E+02 0.138E+03   0.977E+00 -.198E+02 -.269E+02   0.632E-03 -.253E-03 0.199E-03
   0.405E+02 -.739E+02 -.931E+02   -.388E+02 0.930E+02 0.121E+03   -.166E+01 -.191E+02 -.277E+02   0.108E-03 -.622E-03 0.124E-03
   0.443E+02 -.734E+02 -.100E+03   -.439E+02 0.926E+02 0.128E+03   -.368E+00 -.192E+02 -.276E+02   0.785E-03 -.386E-03 0.170E-03
   -.428E+02 -.767E+02 0.994E+02   0.602E+02 0.860E+02 -.127E+03   -.173E+02 -.933E+01 0.275E+02   0.235E-03 -.374E-03 0.115E-03
   -.432E+02 -.720E+02 0.930E+02   0.605E+02 0.798E+02 -.121E+03   -.173E+02 -.778E+01 0.278E+02   0.580E-04 -.169E-03 0.306E-03
   -.419E+02 -.846E+02 0.111E+03   0.589E+02 0.950E+02 -.138E+03   -.169E+02 -.104E+02 0.270E+02   0.227E-03 -.304E-03 0.148E-03
   0.419E+02 0.846E+02 -.111E+03   -.589E+02 -.949E+02 0.138E+03   0.170E+02 0.104E+02 -.270E+02   -.231E-03 0.267E-03 -.534E-04
   0.432E+02 0.720E+02 -.929E+02   -.605E+02 -.798E+02 0.121E+03   0.173E+02 0.777E+01 -.278E+02   -.795E-04 0.131E-03 -.217E-03
   0.428E+02 0.767E+02 -.994E+02   -.602E+02 -.860E+02 0.127E+03   0.173E+02 0.932E+01 -.275E+02   -.211E-03 0.327E-03 -.148E-03
   -.862E+02 -.183E+01 0.971E+02   0.102E+03 -.857E+01 -.125E+03   -.161E+02 0.104E+02 0.275E+02   -.567E-03 -.675E-03 -.133E-02
   -.104E+03 -.745E+01 0.106E+03   0.123E+03 -.123E+01 -.133E+03   -.184E+02 0.867E+01 0.266E+02   -.868E-03 -.628E-03 -.445E-03
   -.886E+02 -.439E+01 0.106E+03   0.104E+03 -.605E+01 -.133E+03   -.157E+02 0.104E+02 0.273E+02   -.185E-04 0.124E-03 0.633E-03
   0.886E+02 0.439E+01 -.106E+03   -.104E+03 0.604E+01 0.133E+03   0.158E+02 -.104E+02 -.274E+02   0.665E-04 -.109E-03 -.627E-03
   0.104E+03 0.747E+01 -.106E+03   -.123E+03 0.120E+01 0.133E+03   0.184E+02 -.866E+01 -.266E+02   0.863E-03 0.694E-03 0.240E-03
   0.862E+02 0.185E+01 -.971E+02   -.102E+03 0.855E+01 0.125E+03   0.161E+02 -.104E+02 -.275E+02   0.580E-03 0.682E-03 0.143E-02
   0.443E+02 -.762E+02 0.917E+02   -.429E+02 0.958E+02 -.119E+03   -.138E+01 -.196E+02 0.269E+02   -.463E-03 0.611E-03 -.427E-03
   0.593E+02 -.863E+02 0.105E+03   -.605E+02 0.106E+03 -.132E+03   0.111E+01 -.202E+02 0.267E+02   -.584E-03 0.831E-03 0.839E-04
   0.470E+02 -.787E+02 0.109E+03   -.477E+02 0.988E+02 -.135E+03   0.676E+00 -.201E+02 0.269E+02   -.478E-03 0.455E-03 0.162E-02
   -.470E+02 0.787E+02 -.109E+03   0.477E+02 -.988E+02 0.136E+03   -.681E+00 0.201E+02 -.269E+02   0.441E-03 -.437E-03 -.159E-02
   -.594E+02 0.863E+02 -.105E+03   0.605E+02 -.106E+03 0.132E+03   -.112E+01 0.202E+02 -.267E+02   0.513E-03 -.862E-03 -.279E-03
   -.443E+02 0.762E+02 -.917E+02   0.429E+02 -.958E+02 0.119E+03   0.138E+01 0.196E+02 -.269E+02   0.448E-03 -.594E-03 0.534E-03
   0.440E+02 0.765E+02 0.899E+02   -.616E+02 -.855E+02 -.117E+03   0.176E+02 0.899E+01 0.267E+02   0.310E-03 -.173E-03 -.681E-03
   0.455E+02 0.948E+02 0.105E+03   -.624E+02 -.106E+03 -.132E+03   0.169E+02 0.115E+02 0.265E+02   0.628E-03 -.150E-03 -.185E-03
   0.412E+02 0.807E+02 0.108E+03   -.577E+02 -.916E+02 -.135E+03   0.165E+02 0.109E+02 0.270E+02   -.484E-04 -.429E-04 0.118E-02
   -.412E+02 -.807E+02 -.108E+03   0.577E+02 0.916E+02 0.135E+03   -.165E+02 -.109E+02 -.270E+02   0.369E-04 -.420E-05 -.114E-02
   -.455E+02 -.949E+02 -.105E+03   0.624E+02 0.106E+03 0.132E+03   -.169E+02 -.115E+02 -.265E+02   -.588E-03 0.101E-03 -.193E-04
   -.440E+02 -.766E+02 -.899E+02   0.616E+02 0.856E+02 0.117E+03   -.176E+02 -.900E+01 -.267E+02   -.324E-03 0.116E-03 0.748E-03
   -.605E+02 -.287E+02 -.484E+01   0.859E+02 0.486E+02 0.513E+01   -.253E+02 -.199E+02 -.291E+00   -.883E-04 -.520E-04 -.748E-03
   -.645E+02 -.209E+02 -.727E+01   0.903E+02 0.397E+02 0.692E+01   -.258E+02 -.188E+02 0.353E+00   0.170E-03 0.254E-03 0.210E-03
   -.643E+02 -.282E+02 0.398E+01   0.902E+02 0.478E+02 -.334E+01   -.259E+02 -.196E+02 -.640E+00   -.110E-03 -.893E-04 0.823E-03
   0.644E+02 0.282E+02 -.398E+01   -.903E+02 -.479E+02 0.335E+01   0.259E+02 0.196E+02 0.641E+00   0.153E-03 0.111E-03 -.696E-03
   0.646E+02 0.210E+02 0.726E+01   -.904E+02 -.398E+02 -.692E+01   0.258E+02 0.188E+02 -.354E+00   -.910E-04 -.220E-03 -.347E-03
   0.606E+02 0.288E+02 0.484E+01   -.859E+02 -.487E+02 -.513E+01   0.253E+02 0.199E+02 0.290E+00   0.145E-03 0.660E-04 0.736E-03
   0.558E+02 -.442E+02 -.232E+01   -.857E+02 0.564E+02 0.222E+01   0.298E+02 -.122E+02 0.974E-01   0.533E-03 0.446E-03 -.103E-02
   0.510E+02 -.463E+02 -.757E+01   -.801E+02 0.591E+02 0.723E+01   0.292E+02 -.129E+02 0.328E+00   -.211E-03 0.192E-03 -.515E-03
   0.541E+02 -.397E+02 0.914E+01   -.839E+02 0.523E+02 -.904E+01   0.298E+02 -.126E+02 -.103E+00   -.114E-03 0.504E-03 0.424E-03
   -.542E+02 0.397E+02 -.915E+01   0.840E+02 -.523E+02 0.904E+01   -.298E+02 0.126E+02 0.106E+00   0.280E-05 -.450E-03 -.296E-03
   -.511E+02 0.463E+02 0.755E+01   0.803E+02 -.592E+02 -.721E+01   -.292E+02 0.129E+02 -.332E+00   0.123E-03 -.149E-03 0.374E-03
   -.559E+02 0.442E+02 0.234E+01   0.858E+02 -.564E+02 -.223E+01   -.299E+02 0.122E+02 -.102E+00   -.604E-03 -.410E-03 0.105E-02
   0.619E+01 0.663E+02 -.207E+01   -.264E+01 -.983E+02 0.236E+01   -.355E+01 0.321E+02 -.307E+00   0.217E-03 -.393E-03 -.311E-03
   0.120E+02 0.660E+02 -.506E+01   -.849E+01 -.978E+02 0.447E+01   -.351E+01 0.318E+02 0.580E+00   -.124E-04 0.828E-04 0.566E-03
   0.117E+02 0.687E+02 0.103E+02   -.756E+01 -.101E+03 -.106E+02   -.411E+01 0.319E+02 0.248E+00   0.153E-03 -.436E-03 0.604E-03
   -.116E+02 -.688E+02 -.103E+02   0.752E+01 0.101E+03 0.106E+02   0.411E+01 -.319E+02 -.244E+00   -.162E-03 0.354E-03 -.482E-03
   -.120E+02 -.661E+02 0.504E+01   0.845E+01 0.979E+02 -.445E+01   0.351E+01 -.318E+02 -.582E+00   0.368E-04 -.208E-03 -.715E-03
   -.615E+01 -.664E+02 0.209E+01   0.260E+01 0.985E+02 -.238E+01   0.355E+01 -.321E+02 0.310E+00   -.199E-03 0.292E-03 0.326E-03
   -.886E+02 0.141E+02 0.494E+01   0.117E+03 0.324E+00 -.625E+01   -.287E+02 -.145E+02 0.130E+01   -.122E-03 0.149E-03 -.544E-03
   -.876E+02 0.124E+02 -.126E+02   0.116E+03 0.224E+01 0.144E+02   -.286E+02 -.147E+02 -.179E+01   0.257E-03 0.119E-03 -.226E-03
   -.841E+02 0.112E+02 0.139E+02   0.112E+03 0.378E+01 -.150E+02   -.282E+02 -.150E+02 0.110E+01   -.252E-03 -.197E-03 -.279E-03
   0.840E+02 -.113E+02 -.139E+02   -.112E+03 -.376E+01 0.150E+02   0.282E+02 0.150E+02 -.110E+01   0.207E-03 0.188E-03 0.391E-03
   0.876E+02 -.125E+02 0.126E+02   -.116E+03 -.222E+01 -.144E+02   0.286E+02 0.147E+02 0.179E+01   -.322E-03 -.118E-03 0.110E-03
   0.886E+02 -.141E+02 -.495E+01   -.117E+03 -.326E+00 0.626E+01   0.287E+02 0.145E+02 -.130E+01   0.936E-04 -.128E-03 0.502E-03
   0.353E+02 -.744E+02 -.984E+01   -.626E+02 0.908E+02 0.107E+02   0.273E+02 -.164E+02 -.867E+00   -.150E-03 0.482E-03 -.173E-03
   0.340E+02 -.829E+02 -.109E+02   -.611E+02 0.100E+03 0.122E+02   0.271E+02 -.176E+02 -.129E+01   0.293E-03 -.267E-03 0.478E-03
   0.308E+02 -.802E+02 0.987E+01   -.579E+02 0.973E+02 -.105E+02   0.271E+02 -.171E+02 0.671E+00   -.543E-04 0.250E-04 0.140E-02
   -.308E+02 0.802E+02 -.988E+01   0.579E+02 -.972E+02 0.106E+02   -.272E+02 0.170E+02 -.674E+00   0.644E-04 -.426E-04 -.128E-02
   -.340E+02 0.828E+02 0.109E+02   0.611E+02 -.100E+03 -.122E+02   -.271E+02 0.176E+02 0.129E+01   -.284E-03 0.184E-03 -.602E-03
   -.353E+02 0.743E+02 0.986E+01   0.626E+02 -.907E+02 -.107E+02   -.273E+02 0.164E+02 0.871E+00   0.146E-03 -.525E-03 0.156E-03
   0.454E+02 0.659E+02 -.450E+01   -.459E+02 -.976E+02 0.521E+01   0.494E+00 0.318E+02 -.716E+00   0.931E-03 -.432E-03 -.502E-03
   0.543E+02 0.708E+02 -.148E+02   -.559E+02 -.103E+03 0.166E+02   0.162E+01 0.321E+02 -.182E+01   0.487E-04 0.107E-03 -.176E-04
   0.548E+02 0.694E+02 0.809E+01   -.561E+02 -.102E+03 -.845E+01   0.127E+01 0.322E+02 0.364E+00   0.341E-03 0.187E-03 0.808E-03
   -.548E+02 -.694E+02 -.807E+01   0.560E+02 0.102E+03 0.843E+01   -.126E+01 -.322E+02 -.359E+00   -.313E-03 -.136E-03 -.684E-03
   -.543E+02 -.708E+02 0.148E+02   0.559E+02 0.103E+03 -.166E+02   -.160E+01 -.321E+02 0.182E+01   -.646E-05 -.616E-04 -.877E-04
   -.454E+02 -.659E+02 0.449E+01   0.459E+02 0.976E+02 -.519E+01   -.481E+00 -.318E+02 0.712E+00   -.896E-03 0.454E-03 0.497E-03
   0.210E+02 0.210E+01 -.462E+02   -.342E+02 -.304E+01 0.771E+02   0.132E+02 0.934E+00 -.308E+02   0.287E-03 -.363E-03 -.189E-02
   -.104E+00 -.149E+00 -.485E+02   0.252E+00 0.100E+00 0.811E+02   -.151E+00 0.470E-01 -.326E+02   -.124E-03 0.114E-03 0.275E-03
   -.120E+01 -.113E+00 0.358E+02   0.206E+01 0.339E+00 -.680E+02   -.860E+00 -.228E+00 0.323E+02   0.761E-04 0.190E-03 0.355E-03
   0.120E+01 0.117E+00 -.358E+02   -.205E+01 -.344E+00 0.681E+02   0.857E+00 0.229E+00 -.323E+02   -.822E-04 -.162E-03 -.315E-03
   0.120E+00 0.145E+00 0.485E+02   -.271E+00 -.942E-01 -.811E+02   0.152E+00 -.493E-01 0.326E+02   0.930E-04 -.106E-03 -.283E-03
   -.211E+02 -.212E+01 0.462E+02   0.344E+02 0.306E+01 -.771E+02   -.133E+02 -.935E+00 0.308E+02   -.321E-03 0.371E-03 0.196E-02
   0.100E+03 0.492E+02 -.960E+01   -.984E+02 -.494E+02 0.983E+01   -.200E+01 0.264E+00 -.220E+00   -.853E-05 -.107E-04 -.164E-02
   0.111E+03 0.518E+02 -.250E+02   -.109E+03 -.528E+02 0.248E+02   -.189E+01 0.101E+01 0.122E+00   0.896E-04 0.239E-03 0.274E-03
   0.106E+03 0.481E+02 0.157E+02   -.104E+03 -.488E+02 -.156E+02   -.197E+01 0.682E+00 -.755E-01   0.298E-04 0.290E-03 0.129E-02
   -.106E+03 -.481E+02 -.157E+02   0.104E+03 0.488E+02 0.156E+02   0.198E+01 -.683E+00 0.775E-01   0.212E-04 -.328E-03 -.103E-02
   -.111E+03 -.518E+02 0.250E+02   0.109E+03 0.528E+02 -.249E+02   0.189E+01 -.102E+01 -.123E+00   -.336E-04 -.340E-03 -.524E-03
   -.100E+03 -.492E+02 0.961E+01   0.983E+02 0.494E+02 -.984E+01   0.200E+01 -.265E+00 0.221E+00   0.782E-04 -.440E-04 0.166E-02
   -.887E+02 0.687E+02 -.110E+02   0.882E+02 -.666E+02 0.110E+02   0.517E+00 -.211E+01 0.865E-01   0.415E-03 -.126E-03 -.176E-02
   -.982E+02 0.713E+02 -.249E+02   0.982E+02 -.691E+02 0.247E+02   0.395E-01 -.216E+01 0.182E+00   0.225E-03 -.138E-03 -.100E-03
   -.988E+02 0.666E+02 0.179E+02   0.984E+02 -.646E+02 -.178E+02   0.453E+00 -.199E+01 -.595E-01   -.120E-04 0.668E-04 0.964E-03
   0.988E+02 -.666E+02 -.179E+02   -.984E+02 0.646E+02 0.178E+02   -.453E+00 0.199E+01 0.598E-01   -.420E-06 0.816E-04 -.751E-03
   0.982E+02 -.713E+02 0.249E+02   -.981E+02 0.691E+02 -.247E+02   -.398E-01 0.216E+01 -.183E+00   -.162E-03 0.262E-03 -.123E-03
   0.887E+02 -.687E+02 0.110E+02   -.882E+02 0.666E+02 -.110E+02   -.519E+00 0.212E+01 -.880E-01   -.407E-03 0.237E-03 0.175E-02
   -.941E+01 -.110E+03 -.873E+01   0.803E+01 0.109E+03 0.915E+01   0.139E+01 0.154E+01 -.412E+00   -.491E-03 0.405E-04 -.146E-02
   -.981E+01 -.122E+03 -.248E+02   0.797E+01 0.121E+03 0.247E+02   0.183E+01 0.114E+01 0.174E+00   -.304E-03 -.104E-03 0.155E-03
   -.124E+02 -.116E+03 0.176E+02   0.109E+02 0.115E+03 -.175E+02   0.154E+01 0.135E+01 -.135E+00   -.826E-04 -.209E-03 0.118E-02
   0.124E+02 0.116E+03 -.176E+02   -.109E+02 -.115E+03 0.175E+02   -.155E+01 -.136E+01 0.135E+00   0.786E-05 0.144E-03 -.951E-03
   0.981E+01 0.122E+03 0.248E+02   -.798E+01 -.121E+03 -.247E+02   -.184E+01 -.114E+01 -.174E+00   0.115E-03 0.855E-04 -.375E-03
   0.940E+01 0.110E+03 0.872E+01   -.801E+01 -.109E+03 -.914E+01   -.139E+01 -.154E+01 0.413E+00   0.393E-03 -.794E-04 0.144E-02
   0.696E+00 -.321E+01 -.684E+02   -.692E+00 0.317E+01 0.684E+02   -.108E-01 0.280E-01 -.541E-01   0.898E-04 -.243E-03 -.315E-04
   0.292E+01 -.628E+00 -.312E+02   -.284E+01 0.568E+00 0.317E+02   -.788E-01 0.571E-01 -.488E+00   0.692E-04 -.378E-03 0.656E-04
   -.392E+01 -.510E+01 -.499E+02   0.380E+01 0.509E+01 0.501E+02   0.113E+00 0.238E-03 -.184E+00   0.170E-03 -.464E-03 -.174E-03
   -.290E+01 0.632E+00 0.312E+02   0.283E+01 -.572E+00 -.317E+02   0.776E-01 -.571E-01 0.487E+00   -.840E-04 0.377E-03 0.630E-05
   -.691E+00 0.322E+01 0.684E+02   0.686E+00 -.319E+01 -.685E+02   0.110E-01 -.289E-01 0.511E-01   -.409E-04 0.212E-03 0.597E-04
   0.389E+01 0.509E+01 0.500E+02   -.377E+01 -.509E+01 -.501E+02   -.112E+00 -.684E-03 0.181E+00   -.164E-03 0.460E-03 0.149E-04
   -.908E+01 -.639E+01 -.581E+02   0.885E+01 0.627E+01 0.585E+02   0.241E+00 0.129E+00 -.363E+00   -.110E-03 0.249E-03 -.177E-02
   0.307E+01 0.836E+00 -.493E+02   -.303E+01 -.827E+00 0.493E+02   -.386E-01 -.851E-02 0.366E-01   -.374E-03 0.904E-05 -.163E-03
   0.287E+01 0.619E+00 -.444E+02   -.279E+01 -.748E+00 0.446E+02   -.669E-01 0.124E+00 -.138E+00   -.248E-03 0.212E-03 0.199E-02
   -.288E+01 -.607E+00 0.444E+02   0.281E+01 0.737E+00 -.445E+02   0.668E-01 -.125E+00 0.140E+00   0.264E-03 -.226E-03 -.178E-02
   -.308E+01 -.834E+00 0.493E+02   0.305E+01 0.826E+00 -.493E+02   0.393E-01 0.799E-02 -.345E-01   0.391E-03 -.304E-04 -.192E-03
   0.911E+01 0.640E+01 0.581E+02   -.888E+01 -.627E+01 -.584E+02   -.242E+00 -.130E+00 0.366E+00   0.908E-04 -.266E-03 0.197E-02
   0.828E+01 0.405E+02 0.184E+00   -.913E+01 -.399E+02 -.645E-01   0.831E+00 -.636E+00 -.600E-01   -.157E-03 -.126E-04 -.540E-03
   0.849E+01 0.396E+02 -.710E+01   -.959E+01 -.388E+02 0.698E+01   0.111E+01 -.811E+00 0.120E+00   0.120E-04 0.122E-03 0.216E-03
   0.111E+02 0.407E+02 0.818E+01   -.122E+02 -.401E+02 -.808E+01   0.106E+01 -.678E+00 -.771E-01   -.391E-04 0.382E-04 0.468E-03
   -.111E+02 -.407E+02 -.817E+01   0.122E+02 0.400E+02 0.807E+01   -.106E+01 0.657E+00 0.727E-01   0.562E-04 0.376E-04 -.359E-03
   -.848E+01 -.395E+02 0.705E+01   0.958E+01 0.387E+02 -.694E+01   -.111E+01 0.779E+00 -.111E+00   0.806E-06 -.772E-05 -.322E-03
   -.829E+01 -.404E+02 -.169E+00   0.914E+01 0.397E+02 0.498E-01   -.825E+00 0.609E+00 0.550E-01   0.159E-03 0.106E-03 0.540E-03
   -.376E+02 -.112E+02 -.507E+01   0.377E+02 0.987E+01 0.492E+01   -.380E-01 0.134E+01 0.144E+00   -.387E-04 0.342E-04 -.663E-03
   -.402E+02 -.116E+02 -.687E+01   0.400E+02 0.103E+02 0.669E+01   0.255E+00 0.136E+01 0.162E+00   -.263E-04 -.536E-04 0.468E-04
   -.413E+02 -.137E+02 0.866E+01   0.413E+02 0.125E+02 -.856E+01   0.458E-01 0.120E+01 -.801E-01   -.605E-04 -.452E-04 0.503E-03
   0.413E+02 0.137E+02 -.867E+01   -.412E+02 -.125E+02 0.858E+01   -.328E-01 -.118E+01 0.839E-01   0.137E-05 0.323E-05 -.404E-03
   0.401E+02 0.116E+02 0.684E+01   -.399E+02 -.103E+02 -.667E+01   -.232E+00 -.135E+01 -.158E+00   -.655E-04 -.693E-06 -.143E-03
   0.376E+02 0.112E+02 0.508E+01   -.376E+02 -.983E+01 -.494E+01   0.512E-01 -.133E+01 -.146E+00   -.268E-04 -.855E-04 0.652E-03
   0.298E+02 -.284E+02 -.390E+01   -.286E+02 0.292E+02 0.379E+01   -.121E+01 -.733E+00 0.153E+00   0.274E-03 0.891E-04 -.609E-03
   0.308E+02 -.284E+02 -.790E+01   -.294E+02 0.289E+02 0.771E+01   -.136E+01 -.519E+00 0.203E+00   -.114E-04 -.275E-04 0.656E-05
   0.314E+02 -.298E+02 0.900E+01   -.304E+02 0.303E+02 -.893E+01   -.105E+01 -.461E+00 -.938E-01   0.141E-03 -.429E-04 0.514E-03
   -.313E+02 0.298E+02 -.899E+01   0.303E+02 -.303E+02 0.892E+01   0.102E+01 0.473E+00 0.890E-01   -.689E-04 -.634E-05 -.408E-03
   -.307E+02 0.283E+02 0.787E+01   0.294E+02 -.288E+02 -.769E+01   0.133E+01 0.530E+00 -.193E+00   0.942E-04 -.251E-04 -.110E-03
   -.297E+02 0.284E+02 0.391E+01   0.285E+02 -.291E+02 -.379E+01   0.118E+01 0.741E+00 -.152E+00   -.201E-03 -.134E-03 0.602E-03
   -.133E+01 -.260E+00 0.721E+02   0.154E+01 0.300E+00 -.799E+02   -.205E+00 -.429E-01 0.782E+01   -.203E-05 -.139E-04 -.194E-03
   -.895E-01 0.116E+00 -.707E+02   0.117E+00 -.123E+00 0.785E+02   -.330E-01 0.730E-02 -.789E+01   0.171E-04 0.168E-05 -.452E-06
   0.216E+02 0.875E+00 -.652E+02   -.248E+02 -.111E+01 0.724E+02   0.317E+01 0.226E+00 -.715E+01   0.380E-04 0.148E-04 0.544E-04
   -.215E+02 -.878E+00 0.652E+02   0.247E+02 0.111E+01 -.724E+02   -.315E+01 -.225E+00 0.715E+01   -.372E-04 -.132E-04 -.680E-04
   0.891E-01 -.113E+00 0.706E+02   -.117E+00 0.120E+00 -.785E+02   0.327E-01 -.688E-02 0.788E+01   -.203E-04 -.709E-07 0.120E-04
   0.133E+01 0.258E+00 -.721E+02   -.154E+01 -.298E+00 0.799E+02   0.205E+00 0.425E-01 -.782E+01   0.182E-05 0.176E-04 0.217E-03
 -----------------------------------------------------------------------------------------------
   0.577E-01 0.785E-02 -.405E-02   0.273E-12 0.470E-12 0.995E-13   -.585E-01 -.887E-02 0.320E-02   -.302E-03 -.143E-03 0.148E-03
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      2.81626      0.69071      0.50443         0.004954     -0.004252     -0.007300
      2.95173      0.74608      7.35614        -0.002224     -0.002247      0.007530
      2.81300      0.66901     14.32200        -0.004613     -0.003338     -0.001484
      1.96440      7.60329      6.41266         0.006643      0.005456      0.002382
      1.82591      7.52625     13.37844        -0.000857      0.007167     -0.013361
      1.96145      7.58191     20.23011        -0.006071      0.005850      0.005736
      7.50557      2.14946      0.45881         0.000077     -0.003477     -0.022617
      7.44128      2.17550      7.36657        -0.001452     -0.001555     -0.003255
      7.55692      2.12680     14.31347        -0.007303      0.001940     -0.011099
     -2.77935      6.14574      6.42110         0.005282     -0.005802      0.006987
     -2.66366      6.09706     13.36796        -0.000532     -0.001335      0.000640
     -2.72815      6.12299     20.27581        -0.000559      0.001296      0.019930
      3.95025      5.40833      0.44985         0.005900     -0.004578     -0.030997
      3.94549      5.34442      7.36005         0.007679      0.004645     -0.018265
      3.94209      5.44909     14.29477        -0.001649     -0.004064      0.001025
      0.83539      2.82338      6.43976         0.005414      0.003109     -0.002338
      0.83209      2.92793     13.37458        -0.002713     -0.003656      0.010913
      0.82714      2.86403     20.28468        -0.003460      0.004649      0.027790
      1.86569      7.55170      3.90815        -0.017607      0.005249      0.016807
      1.98163      7.62184     10.88401        -0.000303     -0.008643     -0.010638
      1.84747      7.53896     17.72792        -0.013347      0.010889      0.030501
      2.92992      0.73334      3.00655         0.010592     -0.007180     -0.024664
      2.79584      0.65054      9.85055         0.000975      0.010911      0.009808
      2.91189      0.72062     16.82648         0.017680     -0.001791     -0.013887
     -2.68289      6.11801      3.92365        -0.010247      0.004150     -0.001849
     -2.78295      6.17090     10.86934        -0.007714     -0.002989      0.004802
     -2.77508      6.17937     17.77242        -0.012085     -0.001742     -0.009324
      7.55246      2.09322      2.96215         0.011438     -0.001227      0.013110
      7.56062      2.10151      9.86518         0.006087      0.002586     -0.005116
      7.46047      2.15444     16.81088         0.008318     -0.006659      0.004136
      0.82640      2.88647      3.94018         0.003176     -0.002055     -0.015093
      0.82515      2.74953     10.87923         0.002857     -0.005879      0.001367
      0.83641      2.77361     17.78350         0.005167      0.004209      0.002335
      3.94106      5.49867      2.95100        -0.002509     -0.003906     -0.000033
      3.95244      5.52289      9.85534        -0.001400      0.005053     -0.002130
      3.95105      5.38590     16.79430         0.002005      0.002134      0.020431
     -0.85474      4.03166      1.73756         0.015110      0.012757      0.002896
     -0.84047      4.02187      8.63016        -0.015416     -0.015295      0.010217
     -0.84816      4.03890     15.57872        -0.000319     -0.002701     -0.006310
      5.62588      4.23357      5.15585        -0.009433     -0.005689      0.006326
      5.61823      4.25072     12.10439         0.003465      0.005118     -0.010188
      5.63221      4.24095     18.99699        -0.022828     -0.020564     -0.003195
      1.70537      5.51110      1.70443        -0.010059     -0.005868     -0.004436
      1.71214      5.53801      8.62690         0.024024     -0.006329     -0.005135
      1.70656      5.50550     15.54825         0.020853     -0.011291      0.000915
      3.07085      2.76695      5.18625        -0.004991      0.005370     -0.000300
      3.06529      2.73440     12.10763        -0.009237      0.001395      0.004786
      3.07193      2.76148     19.03019         0.023180      0.001512      0.003641
     -0.88132      6.98633      1.73867        -0.000018      0.023460     -0.022505
     -0.87174      6.98345      8.61380         0.001399     -0.004120     -0.005610
     -0.85485      6.99543     15.55839        -0.005484      0.028578      0.006207
      5.63249      1.27689      5.17619         0.003874     -0.015373     -0.005767
      5.64940      1.28881     12.12074        -0.004669      0.021957      0.006088
      5.65882      1.28594     18.99586        -0.002699     -0.008317      0.022298
      5.03274      1.01047      1.66910        -0.003076      0.003901     -0.012305
      5.03071      1.01534      8.72294        -0.006926     -0.002916     -0.010298
      5.01331      1.04242     15.50225         0.014415      0.006044     -0.002662
     -0.23581      7.23004      5.23225        -0.008760     -0.000205      0.002808
     -0.25324      7.25704     12.01163         0.013400      0.009508      0.010933
     -0.25526      7.26194     19.06562         0.005891     -0.000095      0.012737
      6.14473      3.80437      1.76340         0.006468      0.002881      0.007548
      6.15170      3.84923      8.70790        -0.020564      0.010138      0.013941
      6.14642      3.84205     15.51454        -0.004749     -0.001413     -0.002285
     -1.36877      4.43049      5.22007         0.001149      0.000122      0.002209
     -1.37400      4.42319     12.02667         0.013240     -0.008089     -0.013579
     -1.36726      4.46808     18.97107        -0.010085     -0.002453     -0.007303
      3.17807      3.41259      1.75603        -0.015509      0.029267     -0.005977
      3.14527      3.40801      8.72879        -0.003820     -0.001770     -0.001282
      3.15397      3.38950     15.51727        -0.009820     -0.010137      0.003414
      1.62354      4.88297      5.21719         0.012827      0.002490     -0.002888
      1.63233      4.86449     12.00582         0.005758     -0.004743      0.000767
      1.59922      4.85984     18.97854         0.017377     -0.033413      0.005661
      0.05674      0.00577      1.61060        -0.012528     -0.008236      0.032151
      0.00084      0.00264      8.26602        -0.002308     -0.001290     -0.011834
     -4.79052      8.26775     15.79444        -0.003844     -0.001616      0.039793
      0.01583      0.00465      4.94007         0.003575      0.001601     -0.031092
     -4.77541      8.26980     12.46853         0.002116      0.001198      0.006190
     -0.05566     -0.00584     19.12412         0.017273      0.008720     -0.041913
      1.20795      2.13626      1.77868         0.000490      0.004389      0.003447
      1.18728      2.04224      8.65063        -0.000160      0.004104     -0.002774
      1.18354      2.07173     15.54644         0.002921      0.000996      0.004526
      3.59398      6.20064      5.18813        -0.004397      0.000012     -0.005430
      3.59031      6.23019     12.08391        -0.001611     -0.002751      0.003121
      3.56949      6.13585     18.95580        -0.001804     -0.003033     -0.003656
      7.18987     -0.01032      1.72323         0.005568      0.004028      0.008194
      7.19187      0.00345      8.64703         0.003189     -0.002481      0.001306
      7.14254      0.00537     15.53939         0.003536     -0.004196     -0.002414
      2.41104     -0.00529      5.19517        -0.003177      0.001223      0.002342
     -2.41432      8.26900     12.08752        -0.003361      0.000656     -0.000695
      2.36356      0.01034     19.01147        -0.006148     -0.005855     -0.007968
     -3.56069      6.15043      1.76136         0.003868     -0.004103      0.008798
      5.95511      6.22888      8.64458        -0.001141     -0.003137     -0.001835
     -3.58052      6.20370     15.53726         0.003141     -0.002108     -0.001472
     -1.19414      2.06876      5.19730        -0.001004      0.003477      0.000977
     -1.17754      2.04357     12.08997         0.003451      0.004125      0.002328
     -1.21410      2.12214     18.97315        -0.001873      0.004546     -0.008477
      0.00431      5.50081      6.92787        -0.006429     -0.006144      0.001286
      0.00361      5.51076     13.81190        -0.005712     -0.002607      0.000214
     -0.01659      5.50428      0.01232        -0.012842     -0.005115     -0.005248
      4.77398      2.76168      6.92265         0.006253      0.002579      0.000259
      4.77334      2.77168     13.80670         0.006213      0.006589     -0.001222
      4.79394      2.76807     20.72224         0.013277      0.005355      0.006324
      4.76038      2.70757      3.47095         0.008588      0.002991      0.001925
      4.78678      2.75555     10.40399        -0.005299     -0.000195     -0.001462
      4.77261      2.74613     17.27363         0.009612     -0.004234     -0.007683
      0.00483      5.52628      3.46091        -0.009245      0.004565      0.007678
     -0.00917      5.51688     10.33058         0.005291      0.000683      0.001252
      0.01715      5.56496     17.26364        -0.008130     -0.002594     -0.003601
      3.66986      0.24752      1.72585        -0.024764     -0.012047      0.059362
      3.67444      0.24446      8.63595         0.009436      0.013814      0.003592
      3.66595      0.25233     15.55121        -0.026591     -0.023886      0.021911
      1.11170      8.02035      5.18345         0.020141      0.001158     -0.026537
      1.10311      8.02827     12.09856        -0.010097     -0.043058      0.001510
      1.10759      8.02516     19.00879         0.028638     -0.011232     -0.064165
      7.50777      3.03882      1.73088        -0.026670     -0.000165     -0.003167
      7.49632      3.05791      8.64261         0.038615      0.008715     -0.014847
      7.50067      3.06351     15.55132         0.004710      0.012447      0.017768
     -2.72323      5.20879      5.18322         0.010354      0.002830     -0.015513
     -2.71889      5.21448     12.09192        -0.017968      0.000467      0.017527
     -2.73043      5.23353     19.00369         0.037459      0.012501      0.001830
      3.16039      4.97637      1.71402         0.018933     -0.027517      0.033957
      3.15589      4.96801      8.64233        -0.028579      0.004953      0.014272
      3.15196      4.95096     15.53614        -0.009122      0.029985     -0.023706
      1.62586      3.32129      5.19842        -0.017167     -0.016660      0.019232
      1.62194      3.30431     12.09212         0.006142      0.004742     -0.005895
      1.61720      3.29595     19.02048        -0.038244      0.034456     -0.031350
      0.04168      0.01036      3.95973         0.001237     -0.002420      0.029042
     -4.77109      8.26870     13.44678        -0.005125      0.000063     -0.006755
      9.10458     -0.03359     20.01871        -0.012489     -0.006215      0.045232
      0.44725      0.03347      0.71514         0.008121      0.005843     -0.035640
      9.54872      0.00368      7.28765         0.005100      0.000030      0.012303
     -4.81647      8.26208     16.77496        -0.000986      0.002421     -0.037445
 -----------------------------------------------------------------------------------
    total drift:                               -0.001181     -0.001159     -0.000696


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -934.62799661 eV

  energy  without entropy=     -934.62799661  energy(sigma->0) =     -934.62799661
 
 d Force = 0.2423799E-04[-0.450E-03, 0.498E-03]  d Energy = 0.3258135E-04-0.834E-05
 d Force = 0.3493734E-01[ 0.339E-01, 0.360E-01]  d Ewald  = 0.3493444E-01 0.291E-05


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.04: real time    0.04


--------------------------------------------------------------------------------------------------------


 stress matrix after NEB project (eV)
    -46.77788      0.54789      0.45142
      0.54789    -44.01213     -0.26763
      0.45142     -0.26763    -45.78410
  FORCES: max atom, RMS     0.071158    0.022530
  FORCE total and by dimension    0.258855    0.064165
  Stress total and by dimension   78.883282   46.777881


--------------------------------------------------------------------------------------------------------


    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   :      61322.02 KBytes
  max/ min on nodes  :       5747.01       4784.42

    ORTHCH:  cpu time    0.24: real time    0.24
     LOOP+:  cpu time   12.62: real time   12.68


----------------------------------------- Iteration   62(   1)  ---------------------------------------


    POTLOK:  cpu time    0.03: real time    0.03
    SETDIJ:  cpu time    0.01: real time    0.01
     EDDAV:  cpu time    1.74: real time    1.75
       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    1.83: real time    1.83

 eigenvalue-minimisations  :  4176
 total energy-change (2. order) : 0.3064714E-03  (-0.1973860E-01)
 number of electron     864.0000018 magnetization 
 augmentation part      122.8599888 magnetization 

 Broyden mixing:
  rms(total) = 0.10108E-01    rms(broyden)= 0.10067E-01
  rms(prec ) = 0.10280E-01
  weight for this iteration     100.00

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      3158.96111844
  Ewald energy   TEWEN  =    -49542.59562039
  -Hartree energ DENC   =    -17289.25250276
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      3631.58441841
  PAW double counting   =    101746.42807715  -101742.67616205
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -8039.76330288
  atomic energy  EATOM  =     67142.68628395
  ---------------------------------------------------
  free energy    TOTEN  =      -934.62769014 eV

  energy without entropy =     -934.62769014  energy(sigma->0) =     -934.62769014


--------------------------------------------------------------------------------------------------------




----------------------------------------- Iteration   62(   2)  ---------------------------------------


    POTLOK:  cpu time    0.03: real time    0.03
    SETDIJ:  cpu time    0.01: real time    0.01
    EDDIAG:  cpu time    0.34: real time    0.34
  RMM-DIIS:  cpu time    0.72: real time    0.73
    ORTHCH:  cpu time    0.18: real time    0.18
       DOS:  cpu time    0.02: real time    0.01
    CHARGE:  cpu time    0.04: real time    0.04
    MIXING:  cpu time    0.00: real time    0.00
    --------------------------------------------
      LOOP:  cpu time    1.35: real time    1.36

 eigenvalue-minimisations  :  4176
 total energy-change (2. order) :-0.4583959E-03  (-0.5250500E-03)
 number of electron     864.0000018 magnetization 
 augmentation part      122.8600131 magnetization 

 Broyden mixing:
  rms(total) = 0.38441E-02    rms(broyden)= 0.38282E-02
  rms(prec ) = 0.40393E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.9859
  0.9859

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      3158.96111844
  Ewald energy   TEWEN  =    -49542.59562039
  -Hartree energ DENC   =    -17289.24259203
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      3631.58421595
  PAW double counting   =    101748.12698992  -101744.37558021
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -8039.77296417
  atomic energy  EATOM  =     67142.68628395
  ---------------------------------------------------
  free energy    TOTEN  =      -934.62814853 eV

  energy without entropy =     -934.62814853  energy(sigma->0) =     -934.62814853


--------------------------------------------------------------------------------------------------------




----------------------------------------- Iteration   62(   3)  ---------------------------------------


    POTLOK:  cpu time    0.03: real time    0.03
    SETDIJ:  cpu time    0.01: real time    0.01
    EDDIAG:  cpu time    0.34: real time    0.34
  RMM-DIIS:  cpu time    0.88: real time    0.88
    ORTHCH:  cpu time    0.12: real time    0.12
       DOS:  cpu time    0.00: real time    0.00
    CHARGE:  cpu time    0.04: real time    0.05
    MIXING:  cpu time    0.00: real time    0.00
    --------------------------------------------
      LOOP:  cpu time    1.42: real time    1.43

 eigenvalue-minimisations  :  5016
 total energy-change (2. order) : 0.3628540E-04  (-0.1645365E-04)
 number of electron     864.0000018 magnetization 
 augmentation part      122.8599951 magnetization 

 Broyden mixing:
  rms(total) = 0.23687E-02    rms(broyden)= 0.23666E-02
  rms(prec ) = 0.25018E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.6378
  1.0532  2.2224

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      3158.96111844
  Ewald energy   TEWEN  =    -49542.59562039
  -Hartree energ DENC   =    -17289.24778165
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      3631.58474779
  PAW double counting   =    101748.43503817  -101744.68391323
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -8039.76798533
  atomic energy  EATOM  =     67142.68628395
  ---------------------------------------------------
  free energy    TOTEN  =      -934.62811225 eV

  energy without entropy =     -934.62811225  energy(sigma->0) =     -934.62811225


--------------------------------------------------------------------------------------------------------




----------------------------------------- Iteration   62(   4)  ---------------------------------------


    POTLOK:  cpu time    0.03: real time    0.03
    SETDIJ:  cpu time    0.01: real time    0.01
    EDDIAG:  cpu time    0.34: real time    0.34
  RMM-DIIS:  cpu time    0.74: real time    0.74
    ORTHCH:  cpu time    0.12: real time    0.12
       DOS:  cpu time    0.00: real time    0.00
    CHARGE:  cpu time    0.04: real time    0.05
    MIXING:  cpu time    0.00: real time    0.00
    --------------------------------------------
      LOOP:  cpu time    1.28: real time    1.29

 eigenvalue-minimisations  :  4215
 total energy-change (2. order) : 0.9930533E-05  (-0.8636659E-05)
 number of electron     864.0000018 magnetization 
 augmentation part      122.8599644 magnetization 

 Broyden mixing:
  rms(total) = 0.69059E-03    rms(broyden)= 0.68957E-03
  rms(prec ) = 0.73105E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.3332
  2.2125  0.9630  0.8239

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      3158.96111844
  Ewald energy   TEWEN  =    -49542.59562039
  -Hartree energ DENC   =    -17289.24738514
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      3631.58489754
  PAW double counting   =    101748.81105168  -101745.06019101
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -8039.76825740
  atomic energy  EATOM  =     67142.68628395
  ---------------------------------------------------
  free energy    TOTEN  =      -934.62810232 eV

  energy without entropy =     -934.62810232  energy(sigma->0) =     -934.62810232


--------------------------------------------------------------------------------------------------------




----------------------------------------- Iteration   62(   5)  ---------------------------------------


    POTLOK:  cpu time    0.03: real time    0.03
    SETDIJ:  cpu time    0.01: real time    0.01
    EDDIAG:  cpu time    0.42: real time    0.42
  RMM-DIIS:  cpu time    0.72: real time    0.73
    ORTHCH:  cpu time    0.12: real time    0.12
       DOS:  cpu time    0.00: real time    0.00
    CHARGE:  cpu time    0.05: real time    0.04
    MIXING:  cpu time    0.00: real time    0.00
    --------------------------------------------
      LOOP:  cpu time    1.35: real time    1.35

 eigenvalue-minimisations  :  3588
 total energy-change (2. order) : 0.1630498E-05  (-0.4706382E-06)
 number of electron     864.0000018 magnetization 
 augmentation part      122.8599712 magnetization 

 Broyden mixing:
  rms(total) = 0.40441E-03    rms(broyden)= 0.40433E-03
  rms(prec ) = 0.42710E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.4371
  2.1918  0.8970  1.2715  1.3880

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      3158.96111844
  Ewald energy   TEWEN  =    -49542.59562039
  -Hartree energ DENC   =    -17289.24536446
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      3631.58473758
  PAW double counting   =    101748.83012697  -101745.07918076
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -8039.77020201
  atomic energy  EATOM  =     67142.68628395
  ---------------------------------------------------
  free energy    TOTEN  =      -934.62810068 eV

  energy without entropy =     -934.62810068  energy(sigma->0) =     -934.62810068


--------------------------------------------------------------------------------------------------------




----------------------------------------- Iteration   62(   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    0.72: real time    0.73
    ORTHCH:  cpu time    0.12: real time    0.12
       DOS:  cpu time    0.00: real time    0.00
    --------------------------------------------
      LOOP:  cpu time    1.22: real time    1.23

 eigenvalue-minimisations  :  4045
 total energy-change (2. order) :-0.9426731E-07  (-0.5256856E-06)
 number of electron     864.0000018 magnetization 
 augmentation part      122.8599712 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      3158.96111844
  Ewald energy   TEWEN  =    -49542.59562039
  -Hartree energ DENC   =    -17289.24383378
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      3631.58459314
  PAW double counting   =    101748.85472612  -101745.10363634
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -8039.77173193
  atomic energy  EATOM  =     67142.68628395
  ---------------------------------------------------
  free energy    TOTEN  =      -934.62810078 eV

  energy without entropy =     -934.62810078  energy(sigma->0) =     -934.62810078


--------------------------------------------------------------------------------------------------------




 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 -71.5198       2 -71.4703       3 -71.4834       4 -71.4835       5 -71.4691
       6 -71.5196       7 -71.5033       8 -71.4658       9 -71.4859      10 -71.4851
      11 -71.4649      12 -71.5029      13 -71.4971      14 -71.4552      15 -71.5048
      16 -71.5045      17 -71.4537      18 -71.4965      19 -71.4641      20 -71.4851
      21 -71.5034      22 -71.5044      23 -71.4855      24 -71.4647      25 -71.4847
      26 -71.4930      27 -71.5306      28 -71.5310      29 -71.4937      30 -71.4855
      31 -71.5122      32 -71.4860      33 -71.5091      34 -71.5093      35 -71.4864
      36 -71.5131      37 -71.7513      38 -71.7337      39 -71.6848      40 -71.6868
      41 -71.7354      42 -71.7529      43 -71.7431      44 -71.7267      45 -71.7076
      46 -71.7101      47 -71.7285      48 -71.7449      49 -71.7159      50 -71.7307
      51 -71.7037      52 -71.7056      53 -71.7329      54 -71.7178      55 -71.7030
      56 -71.6949      57 -71.6956      58 -71.6941      59 -71.6936      60 -71.7022
      61 -71.7485      62 -71.6973      63 -71.6891      64 -71.6883      65 -71.6960
      66 -71.7483      67 -71.7400      68 -71.6887      69 -71.7013      70 -71.7002
      71 -71.6875      72 -71.7395      73 -71.3141      74 -71.0889      75 -71.1490
      76 -71.1492      77 -71.0886      78 -71.3144      79 -44.6576      80 -44.5860
      81 -44.6210      82 -44.6214      83 -44.5858      84 -44.6579      85 -44.7048
      86 -44.6013      87 -44.6065      88 -44.6067      89 -44.6009      90 -44.7054
      91 -44.6160      92 -44.5884      93 -44.6328      94 -44.6329      95 -44.5884
      96 -44.6164      97 -44.7903      98 -44.9466      99 -44.8846     100 -44.9486
     101 -44.7922     102 -44.8860     103 -44.8385     104 -44.8640     105 -44.9025
     106 -44.9007     107 -44.8622     108 -44.8369     109 -86.5630     110 -86.5420
     111 -86.5346     112 -86.5345     113 -86.5418     114 -86.5630     115 -86.5778
     116 -86.5428     117 -86.5311     118 -86.5310     119 -86.5424     120 -86.5779
     121 -86.5682     122 -86.5380     123 -86.5488     124 -86.5490     125 -86.5378
     126 -86.5682     127 -35.7919     128 -35.7644     129 -36.2130     130 -36.2105
     131 -35.7638     132 -35.7903
 
 
 
 E-fermi :   2.0560     XC(G=0): -10.0062     alpha+bet :-11.5698


 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -36.0555      2.00000
      2     -36.0535      2.00000
      3     -36.0184      2.00000
      4     -36.0167      2.00000
      5     -35.9999      2.00000
      6     -35.9984      2.00000
      7     -35.9855      2.00000
      8     -35.9836      2.00000
      9     -35.9561      2.00000
     10     -35.9545      2.00000
     11     -35.9146      2.00000
     12     -35.9128      2.00000
     13     -35.8244      2.00000
     14     -35.8238      2.00000
     15     -35.7860      2.00000
     16     -35.7857      2.00000
     17     -35.7557      2.00000
     18     -35.7555      2.00000
     19     -35.7463      2.00000
     20     -35.7460      2.00000
     21     -35.7437      2.00000
     22     -35.7434      2.00000
     23     -35.7316      2.00000
     24     -35.7314      2.00000
     25     -35.7243      2.00000
     26     -35.7236      2.00000
     27     -35.7124      2.00000
     28     -35.7118      2.00000
     29     -35.7098      2.00000
     30     -35.7087      2.00000
     31     -18.3209      2.00000
     32     -18.3002      2.00000
     33     -18.2951      2.00000
     34     -18.2828      2.00000
     35     -18.2712      2.00000
     36     -18.2592      2.00000
     37     -18.2559      2.00000
     38     -18.2458      2.00000
     39     -18.2450      2.00000
     40     -18.2222      2.00000
     41     -18.2221      2.00000
     42     -18.1729      2.00000
     43     -18.1678      2.00000
     44     -18.1555      2.00000
     45     -18.1519      2.00000
     46     -18.1480      2.00000
     47     -18.0723      2.00000
     48     -18.0633      2.00000
     49     -17.5647      2.00000
     50     -17.4525      2.00000
     51     -17.4433      2.00000
     52     -17.3008      2.00000
     53     -17.2950      2.00000
     54     -17.2729      2.00000
     55     -17.2459      2.00000
     56     -17.2435      2.00000
     57     -17.2347      2.00000
     58     -17.2341      2.00000
     59     -17.2278      2.00000
     60     -17.2272      2.00000
     61     -17.2108      2.00000
     62     -17.1843      2.00000
     63     -17.1839      2.00000
     64     -17.1804      2.00000
     65     -17.1798      2.00000
     66     -17.1734      2.00000
     67     -17.1607      2.00000
     68     -17.1474      2.00000
     69     -17.1302      2.00000
     70     -17.1120      2.00000
     71     -17.1070      2.00000
     72     -17.1051      2.00000
     73     -17.0875      2.00000
     74     -17.0858      2.00000
     75     -17.0814      2.00000
     76     -17.0770      2.00000
     77     -17.0756      2.00000
     78     -17.0723      2.00000
     79     -17.0704      2.00000
     80     -17.0547      2.00000
     81     -17.0532      2.00000
     82     -17.0450      2.00000
     83     -17.0442      2.00000
     84     -17.0389      2.00000
     85     -17.0385      2.00000
     86     -17.0285      2.00000
     87     -17.0277      2.00000
     88     -17.0037      2.00000
     89     -16.9926      2.00000
     90     -16.9622      2.00000
     91     -16.9614      2.00000
     92     -16.9510      2.00000
     93     -16.9347      2.00000
     94     -16.9308      2.00000
     95     -16.9229      2.00000
     96     -16.9227      2.00000
     97     -16.9119      2.00000
     98     -16.8965      2.00000
     99     -16.8920      2.00000
    100     -16.8894      2.00000
    101     -16.8874      2.00000
    102     -16.8813      2.00000
    103     -16.8811      2.00000
    104     -16.8768      2.00000
    105     -16.8731      2.00000
    106     -16.8666      2.00000
    107     -16.8633      2.00000
    108     -16.8616      2.00000
    109     -16.8570      2.00000
    110     -16.8507      2.00000
    111     -16.8497      2.00000
    112     -16.8457      2.00000
    113     -16.8433      2.00000
    114     -16.8389      2.00000
    115     -16.8355      2.00000
    116     -16.8042      2.00000
    117     -16.8023      2.00000
    118     -16.7911      2.00000
    119     -16.7815      2.00000
    120     -16.7758      2.00000
    121     -16.7704      2.00000
    122     -16.7368      2.00000
    123     -16.7302      2.00000
    124     -16.6994      2.00000
    125     -16.6970      2.00000
    126     -16.6947      2.00000
    127     -16.6877      2.00000
    128     -16.6841      2.00000
    129     -16.6816      2.00000
    130     -16.6751      2.00000
    131     -16.6437      2.00000
    132     -16.6434      2.00000
    133     -16.6398      2.00000
    134     -16.6308      2.00000
    135     -16.6144      2.00000
    136     -16.6111      2.00000
    137     -16.5957      2.00000
    138     -16.5915      2.00000
    139     -15.5868      2.00000
    140     -15.4451      2.00000
    141     -15.4430      2.00000
    142     -15.4352      2.00000
    143     -15.4224      2.00000
    144     -15.3902      2.00000
    145     -15.3822      2.00000
    146     -15.3818      2.00000
    147     -15.3723      2.00000
    148     -15.3581      2.00000
    149     -15.3515      2.00000
    150     -15.3479      2.00000
    151     -15.3244      2.00000
    152     -15.3189      2.00000
    153     -15.3149      2.00000
    154     -15.3022      2.00000
    155     -15.2510      2.00000
    156     -15.2452      2.00000
    157     -15.2376      2.00000
    158     -15.2328      2.00000
    159     -15.2303      2.00000
    160     -15.2234      2.00000
    161     -15.2205      2.00000
    162     -15.2058      2.00000
    163     -15.2034      2.00000
    164     -15.1924      2.00000
    165     -15.1891      2.00000
    166     -15.1881      2.00000
    167     -15.1824      2.00000
    168     -15.1772      2.00000
    169     -15.1699      2.00000
    170     -15.1694      2.00000
    171     -15.1685      2.00000
    172     -15.1621      2.00000
    173     -15.1450      2.00000
    174     -15.1403      2.00000
    175     -15.1097      2.00000
    176     -15.0995      2.00000
    177     -15.0934      2.00000
    178     -15.0863      2.00000
    179     -15.0828      2.00000
    180     -15.0823      2.00000
    181     -15.0804      2.00000
    182     -15.0579      2.00000
    183     -15.0540      2.00000
    184     -15.0428      2.00000
    185     -15.0395      2.00000
    186     -15.0354      2.00000
    187     -15.0310      2.00000
    188     -15.0170      2.00000
    189     -15.0111      2.00000
    190     -14.9637      2.00000
    191     -14.9496      2.00000
    192     -14.9487      2.00000
    193     -14.9310      2.00000
    194     -14.8052      2.00000
    195     -14.7411      2.00000
    196     -14.7190      2.00000
    197     -14.6524      2.00000
    198     -14.6394      2.00000
    199      -5.3280      2.00000
    200      -5.1840      2.00000
    201      -5.1756      2.00000
    202      -5.0003      2.00000
    203      -4.9973      2.00000
    204      -4.9354      2.00000
    205      -4.9246      2.00000
    206      -4.9145      2.00000
    207      -4.9063      2.00000
    208      -4.9061      2.00000
    209      -4.8926      2.00000
    210      -4.8531      2.00000
    211      -4.8465      2.00000
    212      -4.8273      2.00000
    213      -4.8203      2.00000
    214      -4.8191      2.00000
    215      -4.8183      2.00000
    216      -4.8137      2.00000
    217      -3.2869      2.00000
    218      -3.1325      2.00000
    219      -3.0819      2.00000
    220      -3.0739      2.00000
    221      -3.0372      2.00000
    222      -3.0206      2.00000
    223      -3.0195      2.00000
    224      -3.0176      2.00000
    225      -3.0039      2.00000
    226      -2.9953      2.00000
    227      -2.9946      2.00000
    228      -2.9797      2.00000
    229      -2.9783      2.00000
    230      -2.9700      2.00000
    231      -2.9641      2.00000
    232      -2.9329      2.00000
    233      -2.9289      2.00000
    234      -2.9264      2.00000
    235      -2.8658      2.00000
    236      -2.8427      2.00000
    237      -2.8156      2.00000
    238      -2.7792      2.00000
    239      -2.7743      2.00000
    240      -2.7525      2.00000
    241      -2.7485      2.00000
    242      -2.7178      2.00000
    243      -2.6923      2.00000
    244      -2.6590      2.00000
    245      -2.6531      2.00000
    246      -2.6397      2.00000
    247      -2.6383      2.00000
    248      -2.6323      2.00000
    249      -2.6062      2.00000
    250      -2.6008      2.00000
    251      -2.5735      2.00000
    252      -2.5588      2.00000
    253      -2.5528      2.00000
    254      -2.5484      2.00000
    255      -2.5455      2.00000
    256      -2.5406      2.00000
    257      -2.4884      2.00000
    258      -2.4808      2.00000
    259      -2.4714      2.00000
    260      -2.4654      2.00000
    261      -2.4595      2.00000
    262      -2.4509      2.00000
    263      -2.4431      2.00000
    264      -2.4379      2.00000
    265      -2.4206      2.00000
    266      -2.4183      2.00000
    267      -2.4126      2.00000
    268      -2.4106      2.00000
    269      -2.4003      2.00000
    270      -2.3581      2.00000
    271      -2.3391      2.00000
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    499       9.4819      0.00000
    500       9.4876      0.00000
    501       9.4889      0.00000
    502       9.4997      0.00000
    503       9.5141      0.00000
    504       9.5485      0.00000
    505       9.5569      0.00000
    506       9.5790      0.00000
    507       9.5830      0.00000
    508       9.6137      0.00000
    509       9.6402      0.00000
    510       9.6518      0.00000
    511       9.6733      0.00000
    512       9.6919      0.00000
    513       9.7066      0.00000
    514       9.7077      0.00000
    515       9.7392      0.00000
    516       9.7511      0.00000
    517       9.7578      0.00000
    518       9.7876      0.00000
    519       9.8126      0.00000
    520       9.8392      0.00000
    521       9.8419      0.00000
    522       9.8703      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
 12.378 -15.077   0.024  -0.065  -0.043  -0.030   0.081   0.055
-15.077  18.384  -0.031   0.082   0.055   0.039  -0.104  -0.070
  0.024  -0.031  -8.570   0.026   0.020  10.313  -0.035  -0.027
 -0.065   0.082   0.026  -8.645  -0.054  -0.035  10.413   0.072
 -0.043   0.055   0.020  -0.054  -8.602  -0.027   0.072  10.356
 -0.030   0.039  10.313  -0.035  -0.027 -12.261   0.047   0.037
  0.081  -0.104  -0.035  10.413   0.072   0.047 -12.395  -0.097
  0.055  -0.070  -0.027   0.072  10.356   0.037  -0.097 -12.318
 total augmentation occupancy for first ion, spin component:           1
  2.916   0.520  -0.090   0.246   0.168  -0.039   0.108   0.073
  0.520   0.138  -0.085   0.230   0.155  -0.021   0.060   0.040
 -0.090  -0.085   2.209  -0.038  -0.044   0.263  -0.037  -0.031
  0.246   0.230  -0.038   2.372   0.111  -0.036   0.374   0.081
  0.168   0.155  -0.044   0.111   2.262  -0.031   0.081   0.307
 -0.039  -0.021   0.263  -0.036  -0.031   0.036  -0.011  -0.009
  0.108   0.060  -0.037   0.374   0.081  -0.011   0.069   0.024
  0.073   0.040  -0.031   0.081   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    0.44: real time    0.44
    STRESS:  cpu time    1.33: real time    1.33
    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  3158.96112  3158.96112  3158.96112
  Ewald  -16831.12602-16855.52796-15856.41055    16.89862    25.43899   -54.45222
  Hartree  5621.89294  5609.17397  6058.17887     7.98355    13.46075   -10.88009
  E(xc)   -4053.13360 -4053.26753 -4048.54048     0.05451     0.01535    -0.26609
  Local   -2052.10281 -2020.66050 -3384.25432   -23.94856   -39.17326    48.23041
  n-local -2180.14519 -2181.02021 -2195.70122    -0.03377     0.40680     0.38390
  augment  1163.91529  1164.37370  1164.15096    -0.01665    -0.01178     1.05184
  Kinetic 15124.94319 15134.01921 15057.81099    -0.42556    -0.39506    16.40633
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total     -46.79507   -43.94820   -45.80462     0.51215    -0.25820     0.47409
  in kB     -45.75964   -42.97576   -44.79111     0.50081    -0.25249     0.46360
  external pressure =      -44.51 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
 -----------------------------------------------------------------------------------------------
   0.862E+02 -.645E+00 0.100E+03   -.104E+03 0.105E+02 -.127E+03   0.177E+02 -.989E+01 0.264E+02   0.192E-03 -.133E-03 0.310E-03
   0.842E+02 -.272E+01 0.916E+02   -.995E+02 0.140E+02 -.119E+03   0.154E+02 -.113E+02 0.276E+02   0.314E-04 -.116E-03 -.757E-04
   0.935E+02 0.580E+01 0.112E+03   -.111E+03 0.326E+01 -.139E+03   0.179E+02 -.906E+01 0.269E+02   0.762E-04 -.229E-03 0.448E-04
   -.935E+02 -.579E+01 -.112E+03   0.111E+03 -.328E+01 0.139E+03   -.179E+02 0.907E+01 -.269E+02   -.111E-03 0.166E-03 -.864E-04
   -.842E+02 0.272E+01 -.916E+02   0.995E+02 -.140E+02 0.119E+03   -.154E+02 0.113E+02 -.276E+02   -.486E-04 0.320E-04 0.880E-04
   -.862E+02 0.675E+00 -.100E+03   0.104E+03 -.106E+02 0.127E+03   -.177E+02 0.989E+01 -.264E+02   -.218E-03 0.602E-04 -.263E-03
   -.443E+02 0.734E+02 0.999E+02   0.439E+02 -.927E+02 -.128E+03   0.335E+00 0.193E+02 0.276E+02   -.163E-03 0.268E-03 0.275E-03
   -.404E+02 0.740E+02 0.931E+02   0.388E+02 -.931E+02 -.121E+03   0.165E+01 0.191E+02 0.277E+02   -.743E-04 0.431E-04 0.181E-03
   -.512E+02 0.775E+02 0.111E+03   0.522E+02 -.973E+02 -.138E+03   -.999E+00 0.198E+02 0.269E+02   -.411E-05 -.199E-03 -.241E-03
   0.512E+02 -.775E+02 -.111E+03   -.522E+02 0.973E+02 0.138E+03   0.992E+00 -.198E+02 -.269E+02   0.821E-04 0.198E-03 0.205E-03
   0.404E+02 -.740E+02 -.931E+02   -.388E+02 0.931E+02 0.121E+03   -.166E+01 -.191E+02 -.277E+02   0.137E-03 -.122E-04 -.188E-03
   0.443E+02 -.735E+02 -.999E+02   -.439E+02 0.927E+02 0.128E+03   -.338E+00 -.193E+02 -.276E+02   0.231E-03 -.256E-03 -.229E-03
   -.428E+02 -.767E+02 0.993E+02   0.602E+02 0.860E+02 -.127E+03   -.173E+02 -.933E+01 0.275E+02   0.112E-04 -.102E-03 0.656E-04
   -.432E+02 -.720E+02 0.929E+02   0.604E+02 0.798E+02 -.121E+03   -.173E+02 -.778E+01 0.278E+02   0.100E-03 0.990E-04 -.281E-03
   -.419E+02 -.846E+02 0.111E+03   0.588E+02 0.950E+02 -.138E+03   -.169E+02 -.104E+02 0.270E+02   -.923E-04 0.932E-04 -.136E-03
   0.419E+02 0.846E+02 -.111E+03   -.588E+02 -.950E+02 0.138E+03   0.169E+02 0.104E+02 -.270E+02   0.529E-04 -.276E-04 0.935E-04
   0.432E+02 0.720E+02 -.929E+02   -.604E+02 -.798E+02 0.121E+03   0.173E+02 0.778E+01 -.278E+02   -.132E-03 -.474E-04 0.283E-03
   0.429E+02 0.767E+02 -.993E+02   -.602E+02 -.860E+02 0.127E+03   0.173E+02 0.933E+01 -.275E+02   -.489E-04 0.164E-03 -.305E-04
   -.863E+02 -.179E+01 0.971E+02   0.102E+03 -.862E+01 -.125E+03   -.161E+02 0.104E+02 0.275E+02   -.124E-03 0.147E-03 0.375E-03
   -.104E+03 -.748E+01 0.106E+03   0.123E+03 -.119E+01 -.132E+03   -.184E+02 0.866E+01 0.266E+02   -.182E-03 0.186E-03 0.526E-04
   -.886E+02 -.441E+01 0.106E+03   0.104E+03 -.604E+01 -.134E+03   -.158E+02 0.105E+02 0.274E+02   -.139E-03 0.606E-04 -.643E-03
   0.886E+02 0.441E+01 -.106E+03   -.104E+03 0.603E+01 0.134E+03   0.158E+02 -.104E+02 -.274E+02   0.118E-03 -.130E-03 0.586E-03
   0.104E+03 0.749E+01 -.106E+03   -.123E+03 0.117E+01 0.132E+03   0.184E+02 -.865E+01 -.266E+02   0.141E-03 -.275E-03 0.941E-04
   0.863E+02 0.180E+01 -.971E+02   -.102E+03 0.860E+01 0.125E+03   0.161E+02 -.104E+02 -.275E+02   0.104E-03 -.207E-03 -.461E-03
   0.443E+02 -.762E+02 0.917E+02   -.429E+02 0.958E+02 -.119E+03   -.139E+01 -.196E+02 0.269E+02   0.110E-03 0.134E-03 0.442E-03
   0.593E+02 -.863E+02 0.105E+03   -.604E+02 0.106E+03 -.132E+03   0.110E+01 -.202E+02 0.267E+02   0.154E-03 0.395E-03 -.158E-03
   0.470E+02 -.786E+02 0.108E+03   -.477E+02 0.987E+02 -.135E+03   0.671E+00 -.201E+02 0.269E+02   0.596E-04 0.906E-04 -.697E-03
   -.470E+02 0.786E+02 -.108E+03   0.477E+02 -.987E+02 0.135E+03   -.675E+00 0.201E+02 -.269E+02   0.237E-05 -.791E-04 0.651E-03
   -.593E+02 0.863E+02 -.105E+03   0.604E+02 -.106E+03 0.132E+03   -.111E+01 0.202E+02 -.267E+02   -.702E-04 -.363E-03 0.276E-03
   -.443E+02 0.762E+02 -.917E+02   0.429E+02 -.958E+02 0.119E+03   0.138E+01 0.196E+02 -.269E+02   -.508E-04 -.135E-03 -.521E-03
   0.441E+02 0.765E+02 0.899E+02   -.616E+02 -.855E+02 -.117E+03   0.176E+02 0.897E+01 0.267E+02   0.264E-04 -.487E-04 0.611E-03
   0.455E+02 0.949E+02 0.105E+03   -.624E+02 -.106E+03 -.132E+03   0.169E+02 0.115E+02 0.264E+02   0.582E-04 0.269E-04 0.292E-03
   0.412E+02 0.808E+02 0.108E+03   -.577E+02 -.916E+02 -.135E+03   0.165E+02 0.109E+02 0.270E+02   0.988E-05 0.726E-04 -.519E-03
   -.412E+02 -.808E+02 -.108E+03   0.577E+02 0.916E+02 0.135E+03   -.165E+02 -.109E+02 -.270E+02   -.425E-04 -.158E-04 0.466E-03
   -.455E+02 -.949E+02 -.105E+03   0.624E+02 0.106E+03 0.132E+03   -.169E+02 -.115E+02 -.265E+02   -.977E-04 0.301E-04 -.162E-03
   -.441E+02 -.765E+02 -.899E+02   0.616E+02 0.855E+02 0.117E+03   -.176E+02 -.898E+01 -.267E+02   -.665E-04 0.103E-03 -.691E-03
   -.605E+02 -.287E+02 -.476E+01   0.858E+02 0.486E+02 0.505E+01   -.253E+02 -.199E+02 -.289E+00   -.553E-04 0.208E-03 0.460E-03
   -.645E+02 -.210E+02 -.717E+01   0.903E+02 0.398E+02 0.683E+01   -.258E+02 -.188E+02 0.352E+00   -.580E-04 0.736E-04 -.627E-05
   -.643E+02 -.282E+02 0.397E+01   0.902E+02 0.478E+02 -.335E+01   -.259E+02 -.196E+02 -.625E+00   -.128E-03 0.428E-04 -.418E-03
   0.643E+02 0.282E+02 -.397E+01   -.902E+02 -.479E+02 0.335E+01   0.259E+02 0.196E+02 0.625E+00   0.181E-03 0.130E-04 0.337E-03
   0.646E+02 0.210E+02 0.717E+01   -.904E+02 -.398E+02 -.682E+01   0.258E+02 0.188E+02 -.353E+00   0.106E-03 0.107E-04 0.872E-04
   0.605E+02 0.288E+02 0.475E+01   -.858E+02 -.487E+02 -.504E+01   0.253E+02 0.199E+02 0.287E+00   0.112E-03 -.128E-03 -.458E-03
   0.558E+02 -.442E+02 -.237E+01   -.857E+02 0.564E+02 0.227E+01   0.298E+02 -.121E+02 0.966E-01   -.736E-04 0.345E-04 0.450E-03
   0.511E+02 -.464E+02 -.762E+01   -.802E+02 0.592E+02 0.729E+01   0.292E+02 -.129E+02 0.319E+00   -.245E-03 0.909E-04 -.461E-04
   0.542E+02 -.397E+02 0.908E+01   -.840E+02 0.523E+02 -.897E+01   0.298E+02 -.126E+02 -.114E+00   -.219E-03 0.202E-03 -.455E-03
   -.542E+02 0.397E+02 -.909E+01   0.841E+02 -.524E+02 0.898E+01   -.298E+02 0.126E+02 0.115E+00   0.174E-03 -.197E-03 0.372E-03
   -.511E+02 0.464E+02 0.760E+01   0.803E+02 -.593E+02 -.728E+01   -.292E+02 0.129E+02 -.321E+00   0.147E-03 -.750E-04 0.129E-03
   -.559E+02 0.442E+02 0.239E+01   0.857E+02 -.564E+02 -.229E+01   -.298E+02 0.121E+02 -.997E-01   -.720E-05 -.181E-04 -.452E-03
   0.620E+01 0.664E+02 -.204E+01   -.265E+01 -.984E+02 0.230E+01   -.355E+01 0.321E+02 -.280E+00   0.949E-04 -.400E-03 0.514E-03
   0.120E+02 0.659E+02 -.510E+01   -.846E+01 -.977E+02 0.450E+01   -.351E+01 0.318E+02 0.590E+00   -.829E-04 0.481E-04 0.468E-04
   0.116E+02 0.688E+02 0.104E+02   -.752E+01 -.101E+03 -.106E+02   -.411E+01 0.319E+02 0.246E+00   0.164E-03 -.237E-03 -.344E-03
   -.116E+02 -.688E+02 -.103E+02   0.749E+01 0.101E+03 0.106E+02   0.411E+01 -.319E+02 -.243E+00   -.140E-03 0.191E-03 0.260E-03
   -.120E+02 -.660E+02 0.508E+01   0.844E+01 0.978E+02 -.449E+01   0.351E+01 -.318E+02 -.592E+00   0.961E-04 -.131E-03 0.369E-04
   -.618E+01 -.664E+02 0.206E+01   0.262E+01 0.985E+02 -.232E+01   0.355E+01 -.321E+02 0.282E+00   -.677E-04 0.322E-03 -.516E-03
   -.886E+02 0.142E+02 0.490E+01   0.117E+03 0.287E+00 -.623E+01   -.287E+02 -.144E+02 0.132E+01   -.276E-04 -.131E-03 0.462E-03
   -.876E+02 0.124E+02 -.127E+02   0.116E+03 0.225E+01 0.145E+02   -.286E+02 -.147E+02 -.180E+01   0.227E-03 -.352E-04 -.332E-04
   -.841E+02 0.113E+02 0.139E+02   0.112E+03 0.369E+01 -.149E+02   -.282E+02 -.150E+02 0.109E+01   0.578E-04 -.183E-03 -.287E-03
   0.840E+02 -.113E+02 -.138E+02   -.112E+03 -.367E+01 0.149E+02   0.282E+02 0.150E+02 -.108E+01   -.508E-04 0.121E-03 0.222E-03
   0.876E+02 -.125E+02 0.127E+02   -.116E+03 -.224E+01 -.145E+02   0.286E+02 0.147E+02 0.180E+01   -.243E-03 -.597E-04 0.103E-03
   0.886E+02 -.142E+02 -.492E+01   -.117E+03 -.289E+00 0.624E+01   0.287E+02 0.144E+02 -.132E+01   0.324E-04 0.529E-04 -.456E-03
   0.354E+02 -.744E+02 -.971E+01   -.627E+02 0.908E+02 0.106E+02   0.273E+02 -.164E+02 -.857E+00   0.835E-04 0.842E-04 0.506E-03
   0.339E+02 -.828E+02 -.108E+02   -.610E+02 0.100E+03 0.121E+02   0.271E+02 -.176E+02 -.129E+01   0.279E-03 -.198E-03 0.647E-04
   0.308E+02 -.802E+02 0.993E+01   -.579E+02 0.972E+02 -.106E+02   0.272E+02 -.171E+02 0.700E+00   0.827E-04 -.115E-04 -.311E-03
   -.308E+02 0.802E+02 -.994E+01   0.579E+02 -.972E+02 0.106E+02   -.272E+02 0.170E+02 -.702E+00   -.377E-04 0.574E-04 0.243E-03
   -.339E+02 0.828E+02 0.108E+02   0.610E+02 -.100E+03 -.121E+02   -.271E+02 0.176E+02 0.129E+01   -.207E-03 0.267E-03 0.879E-06
   -.354E+02 0.744E+02 0.973E+01   0.627E+02 -.908E+02 -.106E+02   -.273E+02 0.164E+02 0.861E+00   -.133E-04 -.344E-04 -.501E-03
   0.453E+02 0.660E+02 -.450E+01   -.458E+02 -.977E+02 0.520E+01   0.518E+00 0.318E+02 -.703E+00   -.248E-04 -.143E-03 0.472E-03
   0.543E+02 0.709E+02 -.148E+02   -.559E+02 -.103E+03 0.166E+02   0.162E+01 0.321E+02 -.182E+01   -.257E-04 -.309E-04 -.183E-03
   0.547E+02 0.694E+02 0.800E+01   -.560E+02 -.102E+03 -.836E+01   0.128E+01 0.322E+02 0.360E+00   -.678E-04 0.785E-04 -.389E-03
   -.547E+02 -.694E+02 -.799E+01   0.560E+02 0.102E+03 0.834E+01   -.127E+01 -.322E+02 -.356E+00   0.126E-05 -.608E-04 0.311E-03
   -.543E+02 -.709E+02 0.148E+02   0.559E+02 0.103E+03 -.166E+02   -.161E+01 -.321E+02 0.182E+01   -.531E-04 0.697E-04 0.261E-03
   -.453E+02 -.660E+02 0.449E+01   0.458E+02 0.977E+02 -.518E+01   -.508E+00 -.318E+02 0.700E+00   -.430E-04 0.177E-03 -.476E-03
   0.209E+02 0.217E+01 -.461E+02   -.342E+02 -.311E+01 0.770E+02   0.132E+02 0.931E+00 -.308E+02   0.415E-04 0.158E-04 0.570E-03
   -.780E-01 -.178E+00 -.485E+02   0.236E+00 0.127E+00 0.811E+02   -.162E+00 0.511E-01 -.326E+02   0.456E-04 0.272E-04 -.714E-04
   -.120E+01 -.165E+00 0.358E+02   0.204E+01 0.403E+00 -.681E+02   -.845E+00 -.239E+00 0.323E+02   -.421E-05 -.538E-04 -.373E-03
   0.119E+01 0.166E+00 -.358E+02   -.203E+01 -.406E+00 0.681E+02   0.842E+00 0.241E+00 -.323E+02   0.103E-04 0.401E-04 0.296E-03
   0.928E-01 0.176E+00 0.485E+02   -.252E+00 -.123E+00 -.811E+02   0.162E+00 -.531E-01 0.326E+02   -.296E-04 -.316E-04 0.118E-03
   -.210E+02 -.218E+01 0.461E+02   0.343E+02 0.313E+01 -.770E+02   -.133E+02 -.932E+00 0.308E+02   -.387E-04 -.275E-04 -.569E-03
   0.100E+03 0.492E+02 -.955E+01   -.985E+02 -.495E+02 0.977E+01   -.200E+01 0.261E+00 -.217E+00   0.717E-04 0.142E-03 0.797E-03
   0.110E+03 0.519E+02 -.249E+02   -.109E+03 -.529E+02 0.248E+02   -.189E+01 0.102E+01 0.120E+00   -.460E-04 -.278E-03 -.450E-03
   0.106E+03 0.483E+02 0.156E+02   -.104E+03 -.489E+02 -.155E+02   -.198E+01 0.677E+00 -.743E-01   -.219E-03 -.284E-03 -.869E-03
   -.106E+03 -.483E+02 -.156E+02   0.104E+03 0.489E+02 0.155E+02   0.198E+01 -.678E+00 0.756E-01   0.142E-03 0.347E-03 0.709E-03
   -.110E+03 -.519E+02 0.249E+02   0.109E+03 0.529E+02 -.248E+02   0.189E+01 -.102E+01 -.121E+00   -.439E-04 0.346E-03 0.627E-03
   -.100E+03 -.493E+02 0.956E+01   0.984E+02 0.495E+02 -.978E+01   0.200E+01 -.261E+00 0.218E+00   -.170E-03 -.819E-04 -.808E-03
   -.887E+02 0.687E+02 -.109E+02   0.882E+02 -.666E+02 0.108E+02   0.517E+00 -.211E+01 0.852E-01   -.262E-03 0.636E-05 0.931E-03
   -.981E+02 0.712E+02 -.249E+02   0.981E+02 -.691E+02 0.248E+02   0.400E-01 -.216E+01 0.183E+00   -.258E-03 0.407E-03 0.491E-03
   -.988E+02 0.666E+02 0.178E+02   0.984E+02 -.646E+02 -.177E+02   0.452E+00 -.199E+01 -.548E-01   -.594E-06 -.498E-04 -.686E-03
   0.988E+02 -.666E+02 -.178E+02   -.984E+02 0.646E+02 0.177E+02   -.452E+00 0.199E+01 0.551E-01   -.474E-05 -.915E-04 0.559E-03
   0.981E+02 -.713E+02 0.249E+02   -.981E+02 0.691E+02 -.248E+02   -.403E-01 0.216E+01 -.183E+00   0.237E-03 -.552E-03 -.378E-03
   0.887E+02 -.687E+02 0.109E+02   -.882E+02 0.666E+02 -.108E+02   -.518E+00 0.211E+01 -.867E-01   0.257E-03 -.118E-03 -.940E-03
   -.936E+01 -.110E+03 -.872E+01   0.797E+01 0.109E+03 0.913E+01   0.139E+01 0.153E+01 -.407E+00   0.453E-03 -.172E-03 0.116E-02
   -.990E+01 -.122E+03 -.248E+02   0.806E+01 0.121E+03 0.246E+02   0.183E+01 0.114E+01 0.176E+00   0.615E-03 0.446E-03 0.510E-04
   -.124E+02 -.116E+03 0.176E+02   0.109E+02 0.115E+03 -.174E+02   0.154E+01 0.135E+01 -.137E+00   0.201E-03 0.298E-03 -.529E-03
   0.124E+02 0.116E+03 -.176E+02   -.109E+02 -.115E+03 0.174E+02   -.155E+01 -.136E+01 0.137E+00   -.120E-03 -.231E-03 0.385E-03
   0.991E+01 0.122E+03 0.248E+02   -.807E+01 -.121E+03 -.246E+02   -.184E+01 -.114E+01 -.176E+00   -.446E-03 -.399E-03 0.989E-04
   0.935E+01 0.110E+03 0.871E+01   -.796E+01 -.109E+03 -.913E+01   -.139E+01 -.154E+01 0.408E+00   -.334E-03 0.236E-03 -.117E-02
   0.742E+00 -.326E+01 -.684E+02   -.737E+00 0.323E+01 0.684E+02   -.105E-01 0.252E-01 -.519E-01   -.192E-03 -.743E-04 0.310E-03
   0.295E+01 -.722E+00 -.312E+02   -.288E+01 0.659E+00 0.317E+02   -.800E-01 0.588E-01 -.487E+00   0.452E-04 0.566E-03 0.197E-03
   -.379E+01 -.499E+01 -.499E+02   0.366E+01 0.499E+01 0.501E+02   0.109E+00 -.237E-02 -.185E+00   -.484E-03 -.563E-04 0.241E-03
   -.294E+01 0.725E+00 0.312E+02   0.286E+01 -.662E+00 -.317E+02   0.792E-01 -.587E-01 0.486E+00   -.234E-04 -.558E-03 -.239E-03
   -.735E+00 0.327E+01 0.684E+02   0.730E+00 -.324E+01 -.684E+02   0.106E-01 -.256E-01 0.500E-01   0.156E-03 0.971E-04 -.238E-03
   0.375E+01 0.499E+01 0.500E+02   -.363E+01 -.499E+01 -.502E+02   -.108E+00 0.201E-02 0.183E+00   0.482E-03 0.568E-04 -.134E-03
   -.905E+01 -.637E+01 -.579E+02   0.883E+01 0.624E+01 0.583E+02   0.237E+00 0.129E+00 -.367E+00   -.114E-03 -.399E-03 0.107E-02
   0.310E+01 0.106E+01 -.493E+02   -.306E+01 -.106E+01 0.493E+02   -.400E-01 -.985E-02 0.374E-01   0.651E-04 -.800E-03 0.205E-03
   0.289E+01 0.617E+00 -.445E+02   -.282E+01 -.742E+00 0.447E+02   -.683E-01 0.124E+00 -.140E+00   0.262E-03 -.320E-03 -.784E-03
   -.290E+01 -.607E+00 0.445E+02   0.283E+01 0.732E+00 -.447E+02   0.684E-01 -.124E+00 0.141E+00   -.283E-03 0.314E-03 0.593E-03
   -.311E+01 -.106E+01 0.493E+02   0.307E+01 0.106E+01 -.493E+02   0.405E-01 0.962E-02 -.358E-01   -.745E-04 0.819E-03 -.631E-06
   0.908E+01 0.638E+01 0.579E+02   -.885E+01 -.625E+01 -.583E+02   -.238E+00 -.129E+00 0.369E+00   0.123E-03 0.397E-03 -.120E-02
   0.831E+01 0.405E+02 0.159E+00   -.916E+01 -.399E+02 -.486E-01   0.839E+00 -.626E+00 -.758E-01   0.217E-03 -.677E-03 0.410E-03
   0.849E+01 0.396E+02 -.718E+01   -.959E+01 -.388E+02 0.706E+01   0.110E+01 -.820E+00 0.125E+00   0.287E-03 0.101E-03 0.140E-04
   0.111E+02 0.407E+02 0.824E+01   -.121E+02 -.400E+02 -.813E+01   0.107E+01 -.661E+00 -.961E-01   0.170E-03 -.635E-03 0.460E-04
   -.111E+02 -.406E+02 -.824E+01   0.122E+02 0.400E+02 0.813E+01   -.107E+01 0.648E+00 0.937E-01   -.157E-03 0.562E-03 -.112E-03
   -.848E+01 -.396E+02 0.716E+01   0.958E+01 0.387E+02 -.704E+01   -.110E+01 0.801E+00 -.120E+00   -.330E-03 -.244E-03 0.857E-04
   -.831E+01 -.404E+02 -.152E+00   0.917E+01 0.398E+02 0.421E-01   -.836E+00 0.609E+00 0.734E-01   -.208E-03 0.556E-03 -.412E-03
   -.377E+02 -.112E+02 -.498E+01   0.377E+02 0.987E+01 0.484E+01   -.263E-01 0.133E+01 0.144E+00   -.155E-04 0.402E-03 0.684E-03
   -.401E+02 -.116E+02 -.674E+01   0.399E+02 0.103E+02 0.658E+01   0.230E+00 0.136E+01 0.156E+00   0.274E-03 -.407E-03 0.670E-03
   -.413E+02 -.137E+02 0.859E+01   0.413E+02 0.125E+02 -.850E+01   0.464E-01 0.120E+01 -.801E-01   -.164E-03 -.367E-03 -.464E-03
   0.413E+02 0.137E+02 -.860E+01   -.412E+02 -.125E+02 0.850E+01   -.375E-01 -.119E+01 0.820E-01   0.250E-03 0.409E-03 0.409E-03
   0.400E+02 0.116E+02 0.673E+01   -.398E+02 -.102E+02 -.656E+01   -.216E+00 -.136E+01 -.153E+00   -.172E-03 0.486E-03 -.611E-03
   0.376E+02 0.112E+02 0.499E+01   -.376E+02 -.985E+01 -.485E+01   0.356E-01 -.133E+01 -.145E+00   0.134E-03 -.333E-03 -.681E-03
   0.297E+02 -.286E+02 -.386E+01   -.285E+02 0.293E+02 0.374E+01   -.121E+01 -.701E+00 0.138E+00   0.695E-04 -.353E-03 0.172E-03
   0.307E+02 -.284E+02 -.788E+01   -.294E+02 0.289E+02 0.769E+01   -.133E+01 -.523E+00 0.198E+00   -.382E-03 0.144E-03 -.624E-03
   0.313E+02 -.299E+02 0.893E+01   -.302E+02 0.303E+02 -.886E+01   -.103E+01 -.469E+00 -.842E-01   -.442E-03 0.189E-03 -.491E-03
   -.312E+02 0.298E+02 -.892E+01   0.302E+02 -.303E+02 0.885E+01   0.102E+01 0.476E+00 0.819E-01   0.379E-03 -.150E-03 0.425E-03
   -.307E+02 0.283E+02 0.786E+01   0.293E+02 -.289E+02 -.767E+01   0.132E+01 0.530E+00 -.193E+00   0.275E-03 -.614E-04 0.695E-03
   -.296E+02 0.286E+02 0.386E+01   0.284E+02 -.293E+02 -.374E+01   0.119E+01 0.707E+00 -.138E+00   -.164E-03 0.417E-03 -.187E-03
   -.131E+01 -.265E+00 0.721E+02   0.152E+01 0.306E+00 -.799E+02   -.201E+00 -.445E-01 0.783E+01   0.719E-05 -.132E-05 0.155E-03
   -.107E+00 0.121E+00 -.707E+02   0.136E+00 -.129E+00 0.785E+02   -.348E-01 0.764E-02 -.789E+01   -.183E-04 -.277E-05 -.570E-05
   0.216E+02 0.862E+00 -.652E+02   -.247E+02 -.109E+01 0.723E+02   0.316E+01 0.225E+00 -.714E+01   -.414E-04 0.195E-06 0.245E-04
   -.215E+02 -.866E+00 0.652E+02   0.246E+02 0.110E+01 -.724E+02   -.315E+01 -.224E+00 0.714E+01   0.381E-04 -.228E-05 -.125E-04
   0.107E+00 -.119E+00 0.707E+02   -.137E+00 0.126E+00 -.785E+02   0.346E-01 -.729E-02 0.789E+01   0.204E-04 0.151E-05 0.462E-05
   0.132E+01 0.262E+00 -.721E+02   -.152E+01 -.304E+00 0.799E+02   0.202E+00 0.442E-01 -.783E+01   -.740E-05 -.675E-06 -.175E-03
 -----------------------------------------------------------------------------------------------
   0.442E-01 0.111E-02 0.200E-02   -.642E-13 -.123E-12 0.568E-12   -.444E-01 -.215E-02 -.288E-02   0.821E-04 0.771E-04 0.320E-05
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      2.81687      0.69125      0.50406         0.003137     -0.004955     -0.001658
      2.95215      0.74604      7.35587        -0.003215     -0.000461      0.007242
      2.81387      0.66970     14.32136        -0.004946     -0.005341      0.001975
      1.96355      7.60260      6.41330         0.006051      0.006712     -0.001545
      1.82548      7.52634     13.37869         0.001371      0.003444     -0.010761
      1.96083      7.58137     20.23047        -0.003777      0.005950      0.000567
      7.50645      2.14889      0.45887        -0.003400     -0.002055     -0.017373
      7.44142      2.17492      7.36672        -0.001347      0.000730     -0.003567
      7.55753      2.12665     14.31377        -0.007311      0.001647     -0.007933
     -2.77998      6.14588      6.42078         0.006135     -0.003791      0.005696
     -2.66381      6.09762     13.36781         0.000039     -0.002632      0.001983
     -2.72902      6.12355     20.27575         0.003197      0.000612      0.015351
      3.95002      5.40873      0.44976         0.002335     -0.007730     -0.019467
      3.94527      5.34447      7.36009         0.004341      0.002470     -0.011768
      3.94188      5.44925     14.29475         0.000872     -0.002672     -0.000708
      0.83561      2.82319      6.43978         0.001635      0.002170     -0.000240
      0.83233      2.92789     13.37451        -0.001439     -0.001839      0.007339
      0.82737      2.86363     20.28476        -0.000927      0.007681      0.017821
      1.86639      7.55203      3.90869        -0.012677      0.000261      0.008635
      1.98248      7.62225     10.88433        -0.003037     -0.007498     -0.008318
      1.84761      7.53871     17.72812        -0.006687      0.007415      0.017317
      2.92976      0.73362      3.00637         0.005198     -0.005266     -0.014087
      2.79501      0.65015      9.85021         0.003385      0.008910      0.007816
      2.91119      0.72032     16.82595         0.012807      0.001965     -0.006705
     -2.68262      6.11736      3.92322        -0.009211      0.004647     -0.001323
     -2.78253      6.17002     10.86914        -0.007036      0.000901      0.004791
     -2.77464      6.17876     17.77195        -0.011203      0.000310     -0.006391
      7.55203      2.09381      2.96264         0.010714     -0.002190      0.008683
      7.56020      2.10239      9.86538         0.006082     -0.001105     -0.004901
      7.46018      2.15508     16.81130         0.007772     -0.006197      0.002925
      0.82619      2.88672      3.94005         0.003434     -0.002024     -0.009996
      0.82468      2.74964     10.87918         0.004189     -0.004217      0.000690
      0.83636      2.77366     17.78337         0.002395      0.004243      0.000302
      3.94112      5.49862      2.95115        -0.000813     -0.004091      0.001108
      3.95290      5.52279      9.85539        -0.003078      0.003665     -0.000998
      3.95128      5.38566     16.79445        -0.000271      0.001950      0.013091
     -0.85469      4.03164      1.73741         0.008281      0.010754      0.002921
     -0.84047      4.02165      8.62984        -0.008218     -0.008329      0.008132
     -0.84801      4.03897     15.57856        -0.000363     -0.000505     -0.004061
      5.62569      4.23348      5.15602        -0.005979     -0.004841      0.004099
      5.61819      4.25090     12.10472         0.000602      0.001742     -0.008177
      5.63212      4.24093     18.99715        -0.013171     -0.015703     -0.003240
      1.70505      5.51067      1.70482        -0.003643     -0.002550     -0.002944
      1.71235      5.53782      8.62759         0.014166     -0.002694     -0.005476
      1.70669      5.50506     15.54852         0.013083     -0.004787      0.000064
      3.07078      2.76738      5.18598        -0.003307      0.001219      0.000366
      3.06515      2.73456     12.10694        -0.005078     -0.000297      0.005228
      3.07231      2.76190     19.02979         0.012005     -0.000286      0.002385
     -0.88163      6.98670      1.73834         0.000217      0.015693     -0.017522
     -0.87164      6.98334      8.61346         0.001080     -0.001090     -0.002993
     -0.85505      6.99574     15.55835        -0.003682      0.018821      0.004762
      5.63270      1.27662      5.17624         0.002544     -0.010339     -0.004431
      5.64929      1.28899     12.12108        -0.003112      0.011953      0.003259
      5.65912      1.28564     18.99618        -0.001925     -0.006216      0.017370
      5.03285      1.01046      1.66914        -0.006709      0.002520     -0.006587
      5.03040      1.01538      8.72345        -0.001890     -0.000815     -0.008982
      5.01346      1.04256     15.50300         0.006298      0.000688     -0.002647
     -0.23595      7.22991      5.23150        -0.003376      0.002637      0.002741
     -0.25289      7.25703     12.01112         0.005589      0.004668      0.009326
     -0.25536      7.26196     19.06560         0.008490     -0.000188      0.006768
      6.14461      3.80397      1.76273         0.002192      0.007001      0.006424
      6.15148      3.84947      8.70730        -0.010795      0.005280      0.010961
      6.14644      3.84204     15.51366        -0.004462      0.000070      0.000303
     -1.36881      4.43049      5.22095         0.001985     -0.000793     -0.000290
     -1.37381      4.42297     12.02729         0.006451     -0.004227     -0.010813
     -1.36716      4.46849     18.97173        -0.004823     -0.006527     -0.006265
      3.17750      3.41295      1.75588        -0.007493      0.015514     -0.003023
      3.14516      3.40791      8.72900        -0.002648     -0.000469     -0.000959
      3.15376      3.38943     15.51712        -0.005614     -0.004970      0.003130
      1.62376      4.88302      5.21734         0.007489      0.000236     -0.002750
      1.63246      4.86455     12.00560         0.003779     -0.003873      0.000696
      1.59980      4.85946     18.97868         0.008649     -0.017962      0.002797
      0.05655      0.00600      1.61118        -0.004185     -0.009448      0.018369
      0.00086      0.00255      8.26597        -0.003233     -0.000068     -0.007051
     -4.79050      8.26770     15.79453        -0.003169     -0.001298      0.023895
      0.01581      0.00470      4.94002         0.003055      0.001335     -0.018873
     -4.77542      8.26988     12.46854         0.003051      0.000028      0.003812
     -0.05546     -0.00606     19.12349         0.006984      0.009751     -0.023838
      1.20811      2.13624      1.77872        -0.002168      0.006035      0.001135
      1.18713      2.04237      8.65061         0.000820      0.002280     -0.002374
      1.18353      2.07206     15.54615         0.002231     -0.000003      0.004879
      3.59398      6.20032      5.18840        -0.003183      0.000669     -0.005364
      3.59046      6.23007     12.08393        -0.001905     -0.001461      0.002543
      3.56934      6.13587     18.95578         0.001386     -0.005186     -0.001296
      7.18981     -0.01046      1.72403         0.005928      0.004399      0.002695
      7.19178      0.00359      8.64730         0.003223     -0.002300      0.001049
      7.14271      0.00544     15.53936         0.003037     -0.002460     -0.002382
      2.41087     -0.00538      5.19520        -0.002818      0.000717      0.002331
     -2.41422      8.26885     12.08726        -0.003513      0.001227     -0.000649
      2.36361      0.01048     19.01068        -0.006372     -0.005583     -0.002475
     -3.56054      6.15024      1.76111         0.001376     -0.003513      0.007911
      5.95499      6.22894      8.64451        -0.000426     -0.003060     -0.002773
     -3.58068      6.20360     15.53714         0.003509     -0.002072      0.000249
     -1.19397      2.06888      5.19742        -0.002278      0.002886     -0.000562
     -1.17741      2.04351     12.09004         0.001776      0.003650      0.003114
     -1.21425      2.12232     18.97341        -0.000135      0.003729     -0.007703
      0.00470      5.50098      6.92795        -0.005640     -0.003639      0.000153
      0.00394      5.51105     13.81191        -0.005634     -0.003492      0.000076
     -0.01608      5.50486      0.01228        -0.011902     -0.005992     -0.003105
      4.77365      2.76139      6.92265         0.005983      0.003487      0.000260
      4.77294      2.77151     13.80660         0.005542      0.003881     -0.000107
      4.79342      2.76749     20.72230         0.012181      0.006161      0.003671
      4.76056      2.70771      3.47121         0.009000      0.002638     -0.000660
      4.78734      2.75633     10.40399        -0.005380     -0.002824     -0.001470
      4.77315      2.74604     17.27348         0.008476     -0.001692     -0.004980
      0.00429      5.52638      3.46106        -0.008267      0.001838      0.005007
     -0.00973      5.51610     10.33059         0.005353      0.003137      0.001332
      0.01697      5.56483     17.26337        -0.008708     -0.002503     -0.000229
      3.66966      0.24772      1.72616        -0.013480     -0.006341      0.034696
      3.67439      0.24444      8.63597         0.003736      0.007885      0.003347
      3.66573      0.25240     15.55123        -0.012483     -0.012347      0.009943
      1.11188      8.02018      5.18341         0.009244     -0.001588     -0.012684
      1.10317      8.02817     12.09856        -0.003961     -0.025560     -0.000335
      1.10781      8.02487     19.00846         0.015751     -0.008018     -0.037367
      7.50764      3.03870      1.73066        -0.013188     -0.000332     -0.000656
      7.49640      3.05806      8.64224         0.021352      0.005531     -0.009788
      7.50074      3.06370     15.55144         0.004737      0.007600      0.010064
     -2.72326      5.20866      5.18311         0.005284      0.001762     -0.009058
     -2.71888      5.21435     12.09231        -0.008890      0.000718      0.011394
     -2.73029      5.23370     19.00390         0.020494      0.007972      0.000021
      3.16044      4.97631      1.71428         0.010241     -0.012621      0.019595
      3.15584      4.96796      8.64266        -0.016433      0.002505      0.007289
      3.15206      4.95103     15.53609        -0.005651      0.018492     -0.013797
      1.62565      3.32128      5.19844        -0.010495     -0.010343      0.011378
      1.62191      3.30438     12.09184         0.002889      0.003529     -0.002497
      1.61708      3.29603     19.02023        -0.022060      0.017131     -0.018188
      0.04117      0.01064      3.95993         0.001751     -0.002819      0.017148
     -4.77087      8.26873     13.44674        -0.005079      0.000147     -0.004441
      9.10454     -0.03375     20.01845        -0.003717     -0.005642      0.027828
      0.44727      0.03364      0.71544         0.001224      0.005390     -0.022395
      9.54849      0.00365      7.28770         0.005030     -0.000080      0.007689
     -4.81596      8.26181     16.77473        -0.001623      0.002823     -0.021944
 -----------------------------------------------------------------------------------
    total drift:                               -0.000064     -0.000956     -0.000878


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -934.62810078 eV

  energy  without entropy=     -934.62810078  energy(sigma->0) =     -934.62810078
 
 d Force = 0.1011893E-03[-0.111E-04, 0.213E-03]  d Energy = 0.1041715E-03-0.298E-05
 d Force =-0.1631348E-01[-0.166E-01,-0.161E-01]  d Ewald  =-0.1631176E-01-0.172E-05


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.04: real time    0.05


--------------------------------------------------------------------------------------------------------


 stress matrix after NEB project (eV)
    -46.79507      0.51215      0.47409
      0.51215    -43.94820     -0.25820
      0.47409     -0.25820    -45.80462
  FORCES: max atom, RMS     0.041336    0.013894
  FORCE total and by dimension    0.159627    0.037367
  Stress total and by dimension   78.869471   46.795068


--------------------------------------------------------------------------------------------------------


    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   :      61319.98 KBytes
  max/ min on nodes  :       5747.01       4783.85

    ORTHCH:  cpu time    0.25: real time    0.25
     LOOP+:  cpu time   10.72: real time   10.78


----------------------------------------- Iteration   63(   1)  ---------------------------------------


    POTLOK:  cpu time    0.03: real time    0.03
    SETDIJ:  cpu time    0.01: real time    0.01
     EDDAV:  cpu time    1.74: real time    1.75
       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    1.83: real time    1.83

 eigenvalue-minimisations  :  4176
 total energy-change (2. order) :-0.2709164E-04  (-0.5746360E-02)
 number of electron     864.0000017 magnetization 
 augmentation part      122.8599271 magnetization 

 Broyden mixing:
  rms(total) = 0.46048E-02    rms(broyden)= 0.45797E-02
  rms(prec ) = 0.47025E-02
  weight for this iteration     100.00

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      3158.96111844
  Ewald energy   TEWEN  =    -49542.61588834
  -Hartree energ DENC   =    -17289.23102173
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      3631.58404658
  PAW double counting   =    101748.85743862  -101745.10634782
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -8039.76375748
  atomic energy  EATOM  =     67142.68628395
  ---------------------------------------------------
  free energy    TOTEN  =      -934.62812778 eV

  energy without entropy =     -934.62812778  energy(sigma->0) =     -934.62812778


--------------------------------------------------------------------------------------------------------




----------------------------------------- Iteration   63(   2)  ---------------------------------------


    POTLOK:  cpu time    0.03: real time    0.03
    SETDIJ:  cpu time    0.01: real time    0.01
    EDDIAG:  cpu time    0.34: real time    0.34
  RMM-DIIS:  cpu time    0.73: real time    0.73
    ORTHCH:  cpu time    0.12: real time    0.12
       DOS:  cpu time    0.00: real time    0.00
    CHARGE:  cpu time    0.04: real time    0.04
    MIXING:  cpu time    0.00: real time    0.00
    --------------------------------------------
      LOOP:  cpu time    1.27: real time    1.28

 eigenvalue-minimisations  :  4176
 total energy-change (2. order) :-0.1339092E-03  (-0.1513159E-03)
 number of electron     864.0000017 magnetization 
 augmentation part      122.8599245 magnetization 

 Broyden mixing:
  rms(total) = 0.19816E-02    rms(broyden)= 0.19738E-02
  rms(prec ) = 0.20793E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.9509
  0.9509

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      3158.96111844
  Ewald energy   TEWEN  =    -49542.61588834
  -Hartree energ DENC   =    -17289.23262288
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      3631.58404841
  PAW double counting   =    101748.19740205  -101744.44619356
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -8039.76240977
  atomic energy  EATOM  =     67142.68628395
  ---------------------------------------------------
  free energy    TOTEN  =      -934.62826169 eV

  energy without entropy =     -934.62826169  energy(sigma->0) =     -934.62826169


--------------------------------------------------------------------------------------------------------




----------------------------------------- Iteration   63(   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  :  4915
 total energy-change (2. order) : 0.9507698E-05  (-0.4602240E-05)
 number of electron     864.0000017 magnetization 
 augmentation part      122.8599219 magnetization 

 Broyden mixing:
  rms(total) = 0.12551E-02    rms(broyden)= 0.12541E-02
  rms(prec ) = 0.13232E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.6446
  1.0527  2.2365

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      3158.96111844
  Ewald energy   TEWEN  =    -49542.61588834
  -Hartree energ DENC   =    -17289.23134959
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      3631.58394274
  PAW double counting   =    101748.04873382  -101744.29741765
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -8039.76367555
  atomic energy  EATOM  =     67142.68628395
  ---------------------------------------------------
  free energy    TOTEN  =      -934.62825218 eV

  energy without entropy =     -934.62825218  energy(sigma->0) =     -934.62825218


--------------------------------------------------------------------------------------------------------




----------------------------------------- Iteration   63(   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    0.69: 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    1.24: real time    1.24

 eigenvalue-minimisations  :  3886
 total energy-change (2. order) : 0.2796107E-05  (-0.2411747E-05)
 number of electron     864.0000017 magnetization 
 augmentation part      122.8599150 magnetization 

 Broyden mixing:
  rms(total) = 0.37953E-03    rms(broyden)= 0.37906E-03
  rms(prec ) = 0.40045E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.3462
  2.2253  0.9067  0.9067

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      3158.96111844
  Ewald energy   TEWEN  =    -49542.61588834
  -Hartree energ DENC   =    -17289.23250698
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      3631.58400535
  PAW double counting   =    101747.84259594  -101744.09106553
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -8039.76279222
  atomic energy  EATOM  =     67142.68628395
  ---------------------------------------------------
  free energy    TOTEN  =      -934.62824938 eV

  energy without entropy =     -934.62824938  energy(sigma->0) =     -934.62824938


--------------------------------------------------------------------------------------------------------




----------------------------------------- Iteration   63(   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    0.47
    ORTHCH:  cpu time    0.12: real time    0.12
       DOS:  cpu time    0.00: real time    0.00
    --------------------------------------------
      LOOP:  cpu time    0.96: real time    0.97

 eigenvalue-minimisations  :  2532
 total energy-change (2. order) : 0.4725443E-06  (-0.1160304E-06)
 number of electron     864.0000017 magnetization 
 augmentation part      122.8599150 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      3158.96111844
  Ewald energy   TEWEN  =    -49542.61588834
  -Hartree energ DENC   =    -17289.23299781
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      3631.58403789
  PAW double counting   =    101747.82783207  -101744.07630415
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -8039.76233095
  atomic energy  EATOM  =     67142.68628395
  ---------------------------------------------------
  free energy    TOTEN  =      -934.62824891 eV

  energy without entropy =     -934.62824891  energy(sigma->0) =     -934.62824891


--------------------------------------------------------------------------------------------------------




 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 -71.5190       2 -71.4703       3 -71.4829       4 -71.4831       5 -71.4695
       6 -71.5190       7 -71.5035       8 -71.4652       9 -71.4862      10 -71.4855
      11 -71.4646      12 -71.5033      13 -71.4971      14 -71.4548      15 -71.5048
      16 -71.5045      17 -71.4536      18 -71.4967      19 -71.4636      20 -71.4853
      21 -71.5032      22 -71.5039      23 -71.4856      24 -71.4640      25 -71.4849
      26 -71.4930      27 -71.5316      28 -71.5320      29 -71.4935      30 -71.4855
      31 -71.5118      32 -71.4855      33 -71.5096      34 -71.5096      35 -71.4858
      36 -71.5126      37 -71.7522      38 -71.7336      39 -71.6854      40 -71.6866
      41 -71.7347      42 -71.7532      43 -71.7433      44 -71.7272      45 -71.7083
      46 -71.7102      47 -71.7284      48 -71.7446      49 -71.7157      50 -71.7309
      51 -71.7042      52 -71.7055      53 -71.7326      54 -71.7171      55 -71.7026
      56 -71.6948      57 -71.6954      58 -71.6940      59 -71.6939      60 -71.7022
      61 -71.7491      62 -71.6965      63 -71.6890      64 -71.6885      65 -71.6956
      66 -71.7492      67 -71.7402      68 -71.6886      69 -71.7010      70 -71.7001
      71 -71.6878      72 -71.7400      73 -71.3142      74 -71.0888      75 -71.1491
      76 -71.1493      77 -71.0886      78 -71.3146      79 -44.6581      80 -44.5860
      81 -44.6210      82 -44.6214      83 -44.5858      84 -44.6584      85 -44.7045
      86 -44.6009      87 -44.6066      88 -44.6067      89 -44.6006      90 -44.7052
      91 -44.6160      92 -44.5885      93 -44.6331      94 -44.6331      95 -44.5885
      96 -44.6163      97 -44.7906      98 -44.9468      99 -44.8847     100 -44.9482
     101 -44.7919     102 -44.8857     103 -44.8383     104 -44.8637     105 -44.9020
     106 -44.9006     107 -44.8624     108 -44.8373     109 -86.5623     110 -86.5420
     111 -86.5342     112 -86.5341     113 -86.5419     114 -86.5624     115 -86.5787
     116 -86.5424     117 -86.5314     118 -86.5313     119 -86.5421     120 -86.5789
     121 -86.5684     122 -86.5379     123 -86.5489     124 -86.5489     125 -86.5377
     126 -86.5685     127 -35.7932     128 -35.7648     129 -36.2119     130 -36.2097
     131 -35.7642     132 -35.7919
 
 
 
 E-fermi :   2.0560     XC(G=0): -10.0062     alpha+bet :-11.5698


 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -36.0551      2.00000
      2     -36.0537      2.00000
      3     -36.0179      2.00000
      4     -36.0166      2.00000
      5     -35.9995      2.00000
      6     -35.9985      2.00000
      7     -35.9851      2.00000
      8     -35.9838      2.00000
      9     -35.9559      2.00000
     10     -35.9549      2.00000
     11     -35.9144      2.00000
     12     -35.9130      2.00000
     13     -35.8242      2.00000
     14     -35.8236      2.00000
     15     -35.7865      2.00000
     16     -35.7862      2.00000
     17     -35.7559      2.00000
     18     -35.7558      2.00000
     19     -35.7462      2.00000
     20     -35.7460      2.00000
     21     -35.7436      2.00000
     22     -35.7434      2.00000
     23     -35.7316      2.00000
     24     -35.7315      2.00000
     25     -35.7240      2.00000
     26     -35.7233      2.00000
     27     -35.7124      2.00000
     28     -35.7119      2.00000
     29     -35.7098      2.00000
     30     -35.7087      2.00000
     31     -18.3210      2.00000
     32     -18.3002      2.00000
     33     -18.2950      2.00000
     34     -18.2831      2.00000
     35     -18.2712      2.00000
     36     -18.2592      2.00000
     37     -18.2557      2.00000
     38     -18.2458      2.00000
     39     -18.2450      2.00000
     40     -18.2222      2.00000
     41     -18.2220      2.00000
     42     -18.1727      2.00000
     43     -18.1678      2.00000
     44     -18.1554      2.00000
     45     -18.1519      2.00000
     46     -18.1480      2.00000
     47     -18.0722      2.00000
     48     -18.0632      2.00000
     49     -17.5647      2.00000
     50     -17.4524      2.00000
     51     -17.4433      2.00000
     52     -17.3008      2.00000
     53     -17.2951      2.00000
     54     -17.2728      2.00000
     55     -17.2458      2.00000
     56     -17.2435      2.00000
     57     -17.2346      2.00000
     58     -17.2340      2.00000
     59     -17.2278      2.00000
     60     -17.2272      2.00000
     61     -17.2108      2.00000
     62     -17.1843      2.00000
     63     -17.1838      2.00000
     64     -17.1803      2.00000
     65     -17.1798      2.00000
     66     -17.1734      2.00000
     67     -17.1608      2.00000
     68     -17.1475      2.00000
     69     -17.1303      2.00000
     70     -17.1120      2.00000
     71     -17.1070      2.00000
     72     -17.1051      2.00000
     73     -17.0875      2.00000
     74     -17.0858      2.00000
     75     -17.0814      2.00000
     76     -17.0770      2.00000
     77     -17.0756      2.00000
     78     -17.0722      2.00000
     79     -17.0704      2.00000
     80     -17.0546      2.00000
     81     -17.0531      2.00000
     82     -17.0450      2.00000
     83     -17.0442      2.00000
     84     -17.0389      2.00000
     85     -17.0384      2.00000
     86     -17.0285      2.00000
     87     -17.0277      2.00000
     88     -17.0038      2.00000
     89     -16.9926      2.00000
     90     -16.9622      2.00000
     91     -16.9614      2.00000
     92     -16.9510      2.00000
     93     -16.9347      2.00000
     94     -16.9308      2.00000
     95     -16.9229      2.00000
     96     -16.9227      2.00000
     97     -16.9118      2.00000
     98     -16.8964      2.00000
     99     -16.8920      2.00000
    100     -16.8894      2.00000
    101     -16.8874      2.00000
    102     -16.8814      2.00000
    103     -16.8810      2.00000
    104     -16.8768      2.00000
    105     -16.8731      2.00000
    106     -16.8666      2.00000
    107     -16.8634      2.00000
    108     -16.8616      2.00000
    109     -16.8571      2.00000
    110     -16.8507      2.00000
    111     -16.8497      2.00000
    112     -16.8458      2.00000
    113     -16.8431      2.00000
    114     -16.8389      2.00000
    115     -16.8355      2.00000
    116     -16.8042      2.00000
    117     -16.8022      2.00000
    118     -16.7911      2.00000
    119     -16.7815      2.00000
    120     -16.7757      2.00000
    121     -16.7704      2.00000
    122     -16.7369      2.00000
    123     -16.7301      2.00000
    124     -16.6994      2.00000
    125     -16.6970      2.00000
    126     -16.6948      2.00000
    127     -16.6878      2.00000
    128     -16.6840      2.00000
    129     -16.6815      2.00000
    130     -16.6751      2.00000
    131     -16.6436      2.00000
    132     -16.6434      2.00000
    133     -16.6398      2.00000
    134     -16.6308      2.00000
    135     -16.6144      2.00000
    136     -16.6111      2.00000
    137     -16.5956      2.00000
    138     -16.5915      2.00000
    139     -15.5869      2.00000
    140     -15.4452      2.00000
    141     -15.4430      2.00000
    142     -15.4351      2.00000
    143     -15.4225      2.00000
    144     -15.3900      2.00000
    145     -15.3824      2.00000
    146     -15.3818      2.00000
    147     -15.3723      2.00000
    148     -15.3581      2.00000
    149     -15.3515      2.00000
    150     -15.3480      2.00000
    151     -15.3244      2.00000
    152     -15.3188      2.00000
    153     -15.3149      2.00000
    154     -15.3024      2.00000
    155     -15.2509      2.00000
    156     -15.2452      2.00000
    157     -15.2376      2.00000
    158     -15.2328      2.00000
    159     -15.2304      2.00000
    160     -15.2234      2.00000
    161     -15.2205      2.00000
    162     -15.2058      2.00000
    163     -15.2034      2.00000
    164     -15.1923      2.00000
    165     -15.1891      2.00000
    166     -15.1880      2.00000
    167     -15.1823      2.00000
    168     -15.1773      2.00000
    169     -15.1697      2.00000
    170     -15.1693      2.00000
    171     -15.1685      2.00000
    172     -15.1621      2.00000
    173     -15.1450      2.00000
    174     -15.1402      2.00000
    175     -15.1096      2.00000
    176     -15.0994      2.00000
    177     -15.0934      2.00000
    178     -15.0863      2.00000
    179     -15.0828      2.00000
    180     -15.0822      2.00000
    181     -15.0803      2.00000
    182     -15.0578      2.00000
    183     -15.0539      2.00000
    184     -15.0427      2.00000
    185     -15.0395      2.00000
    186     -15.0354      2.00000
    187     -15.0309      2.00000
    188     -15.0169      2.00000
    189     -15.0111      2.00000
    190     -14.9637      2.00000
    191     -14.9495      2.00000
    192     -14.9487      2.00000
    193     -14.9310      2.00000
    194     -14.8050      2.00000
    195     -14.7416      2.00000
    196     -14.7193      2.00000
    197     -14.6527      2.00000
    198     -14.6397      2.00000
    199      -5.3281      2.00000
    200      -5.1840      2.00000
    201      -5.1756      2.00000
    202      -5.0004      2.00000
    203      -4.9973      2.00000
    204      -4.9354      2.00000
    205      -4.9246      2.00000
    206      -4.9145      2.00000
    207      -4.9062      2.00000
    208      -4.9061      2.00000
    209      -4.8926      2.00000
    210      -4.8533      2.00000
    211      -4.8464      2.00000
    212      -4.8273      2.00000
    213      -4.8203      2.00000
    214      -4.8190      2.00000
    215      -4.8181      2.00000
    216      -4.8136      2.00000
    217      -3.2873      2.00000
    218      -3.1325      2.00000
    219      -3.0819      2.00000
    220      -3.0739      2.00000
    221      -3.0373      2.00000
    222      -3.0206      2.00000
    223      -3.0195      2.00000
    224      -3.0176      2.00000
    225      -3.0038      2.00000
    226      -2.9953      2.00000
    227      -2.9946      2.00000
    228      -2.9795      2.00000
    229      -2.9784      2.00000
    230      -2.9700      2.00000
    231      -2.9640      2.00000
    232      -2.9328      2.00000
    233      -2.9288      2.00000
    234      -2.9263      2.00000
    235      -2.8658      2.00000
    236      -2.8426      2.00000
    237      -2.8156      2.00000
    238      -2.7793      2.00000
    239      -2.7742      2.00000
    240      -2.7526      2.00000
    241      -2.7485      2.00000
    242      -2.7177      2.00000
    243      -2.6924      2.00000
    244      -2.6591      2.00000
    245      -2.6530      2.00000
    246      -2.6396      2.00000
    247      -2.6383      2.00000
    248      -2.6323      2.00000
    249      -2.6062      2.00000
    250      -2.6008      2.00000
    251      -2.5735      2.00000
    252      -2.5588      2.00000
    253      -2.5528      2.00000
    254      -2.5485      2.00000
    255      -2.5454      2.00000
    256      -2.5406      2.00000
    257      -2.4885      2.00000
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    484       9.3469      0.00000
    485       9.3559      0.00000
    486       9.3583      0.00000
    487       9.3676      0.00000
    488       9.3812      0.00000
    489       9.3906      0.00000
    490       9.4028      0.00000
    491       9.4072      0.00000
    492       9.4117      0.00000
    493       9.4309      0.00000
    494       9.4419      0.00000
    495       9.4424      0.00000
    496       9.4434      0.00000
    497       9.4628      0.00000
    498       9.4693      0.00000
    499       9.4818      0.00000
    500       9.4876      0.00000
    501       9.4888      0.00000
    502       9.4997      0.00000
    503       9.5141      0.00000
    504       9.5485      0.00000
    505       9.5569      0.00000
    506       9.5791      0.00000
    507       9.5830      0.00000
    508       9.6137      0.00000
    509       9.6403      0.00000
    510       9.6519      0.00000
    511       9.6733      0.00000
    512       9.6918      0.00000
    513       9.7065      0.00000
    514       9.7077      0.00000
    515       9.7392      0.00000
    516       9.7511      0.00000
    517       9.7579      0.00000
    518       9.7876      0.00000
    519       9.8125      0.00000
    520       9.8393      0.00000
    521       9.8420      0.00000
    522       9.8703      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
 12.378 -15.077   0.024  -0.065  -0.043  -0.030   0.081   0.055
-15.077  18.384  -0.031   0.082   0.055   0.039  -0.104  -0.070
  0.024  -0.031  -8.570   0.026   0.020  10.313  -0.035  -0.027
 -0.065   0.082   0.026  -8.645  -0.054  -0.035  10.412   0.072
 -0.043   0.055   0.020  -0.054  -8.602  -0.027   0.072  10.355
 -0.030   0.039  10.313  -0.035  -0.027 -12.261   0.047   0.037
  0.081  -0.104  -0.035  10.412   0.072   0.047 -12.395  -0.097
  0.055  -0.070  -0.027   0.072  10.355   0.037  -0.097 -12.318
 total augmentation occupancy for first ion, spin component:           1
  2.916   0.520  -0.090   0.246   0.168  -0.039   0.108   0.073
  0.520   0.138  -0.085   0.230   0.155  -0.021   0.060   0.040
 -0.090  -0.085   2.209  -0.038  -0.044   0.263  -0.037  -0.031
  0.246   0.230  -0.038   2.372   0.111  -0.036   0.374   0.081
  0.168   0.155  -0.044   0.111   2.262  -0.031   0.081   0.307
 -0.039  -0.021   0.263  -0.036  -0.031   0.036  -0.011  -0.009
  0.108   0.060  -0.037   0.374   0.081  -0.011   0.069   0.024
  0.073   0.040  -0.031   0.081   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    0.44: real time    0.44
    STRESS:  cpu time    1.33: real time    1.34
    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  3158.96112  3158.96112  3158.96112
  Ewald  -16831.53868-16854.94510-15856.60095    16.62212    26.02226   -54.04813
  Hartree  5621.64181  5609.52360  6058.06870     7.92281    13.78813   -10.75102
  E(xc)   -4053.13352 -4053.26590 -4048.53993     0.05387     0.01628    -0.26565
  Local   -2051.44801 -2021.57722 -3383.95646   -23.62825   -40.07077    47.71453
  n-local -2180.14623 -2181.01590 -2195.70822    -0.04175     0.40961     0.39448
  augment  1163.91501  1164.37142  1164.15173    -0.01506    -0.01198     1.05004
  Kinetic 15124.95538 15133.97290 15057.83508    -0.39095    -0.40652    16.36716
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total     -46.79313   -43.97508   -45.78893     0.52278    -0.25299     0.46141
  in kB     -45.75774   -43.00205   -44.77576     0.51121    -0.24739     0.45120
  external pressure =      -44.51 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
 -----------------------------------------------------------------------------------------------
   0.861E+02 -.702E+00 0.100E+03   -.104E+03 0.106E+02 -.127E+03   0.178E+02 -.989E+01 0.264E+02   -.971E-03 -.106E-02 0.639E-03
   0.842E+02 -.272E+01 0.916E+02   -.996E+02 0.140E+02 -.119E+03   0.154E+02 -.113E+02 0.276E+02   -.647E-03 0.141E-03 0.243E-03
   0.935E+02 0.578E+01 0.112E+03   -.111E+03 0.327E+01 -.139E+03   0.179E+02 -.905E+01 0.269E+02   -.955E-03 -.115E-02 0.132E-02
   -.936E+02 -.577E+01 -.112E+03   0.111E+03 -.329E+01 0.139E+03   -.179E+02 0.906E+01 -.269E+02   0.923E-03 0.102E-02 -.130E-02
   -.842E+02 0.271E+01 -.916E+02   0.996E+02 -.140E+02 0.119E+03   -.154E+02 0.113E+02 -.276E+02   0.587E-03 -.280E-03 -.256E-03
   -.861E+02 0.730E+00 -.100E+03   0.104E+03 -.106E+02 0.127E+03   -.178E+02 0.989E+01 -.264E+02   0.927E-03 0.951E-03 -.651E-03
   -.443E+02 0.734E+02 0.999E+02   0.439E+02 -.927E+02 -.128E+03   0.348E+00 0.193E+02 0.276E+02   -.108E-02 0.495E-03 -.611E-03
   -.404E+02 0.740E+02 0.931E+02   0.388E+02 -.931E+02 -.121E+03   0.166E+01 0.191E+02 0.277E+02   -.195E-03 0.954E-03 -.248E-03
   -.512E+02 0.774E+02 0.111E+03   0.522E+02 -.973E+02 -.138E+03   -.989E+00 0.198E+02 0.269E+02   -.760E-03 -.344E-04 -.641E-03
   0.512E+02 -.774E+02 -.111E+03   -.522E+02 0.973E+02 0.138E+03   0.984E+00 -.198E+02 -.269E+02   0.900E-03 0.465E-04 0.615E-03
   0.404E+02 -.740E+02 -.931E+02   -.388E+02 0.931E+02 0.121E+03   -.166E+01 -.191E+02 -.277E+02   0.303E-03 -.923E-03 0.242E-03
   0.443E+02 -.734E+02 -.999E+02   -.439E+02 0.927E+02 0.128E+03   -.349E+00 -.193E+02 -.276E+02   0.118E-02 -.495E-03 0.540E-03
   -.428E+02 -.767E+02 0.993E+02   0.601E+02 0.860E+02 -.127E+03   -.173E+02 -.932E+01 0.275E+02   0.599E-03 -.600E-03 -.111E-03
   -.432E+02 -.720E+02 0.929E+02   0.604E+02 0.798E+02 -.121E+03   -.173E+02 -.778E+01 0.278E+02   0.400E-03 0.208E-04 -.480E-03
   -.419E+02 -.846E+02 0.111E+03   0.589E+02 0.950E+02 -.138E+03   -.169E+02 -.104E+02 0.270E+02   0.144E-03 -.212E-03 0.256E-03
   0.419E+02 0.846E+02 -.111E+03   -.589E+02 -.950E+02 0.138E+03   0.169E+02 0.104E+02 -.270E+02   -.223E-03 0.339E-03 -.306E-03
   0.432E+02 0.720E+02 -.929E+02   -.604E+02 -.798E+02 0.121E+03   0.173E+02 0.778E+01 -.278E+02   -.446E-03 0.102E-03 0.437E-03
   0.428E+02 0.767E+02 -.993E+02   -.602E+02 -.860E+02 0.127E+03   0.173E+02 0.932E+01 -.275E+02   -.660E-03 0.703E-03 0.912E-04
   -.863E+02 -.179E+01 0.971E+02   0.102E+03 -.862E+01 -.125E+03   -.161E+02 0.104E+02 0.275E+02   -.102E-02 -.524E-03 -.187E-03
   -.104E+03 -.749E+01 0.106E+03   0.123E+03 -.118E+01 -.132E+03   -.184E+02 0.866E+01 0.266E+02   -.124E-02 -.752E-03 -.397E-03
   -.886E+02 -.437E+01 0.106E+03   0.104E+03 -.608E+01 -.134E+03   -.158E+02 0.105E+02 0.274E+02   -.511E-03 0.577E-03 0.355E-03
   0.886E+02 0.437E+01 -.106E+03   -.104E+03 0.608E+01 0.134E+03   0.158E+02 -.105E+02 -.274E+02   0.475E-03 -.698E-03 -.397E-03
   0.104E+03 0.750E+01 -.106E+03   -.123E+03 0.117E+01 0.132E+03   0.184E+02 -.865E+01 -.266E+02   0.116E-02 0.617E-03 0.535E-03
   0.863E+02 0.180E+01 -.971E+02   -.102E+03 0.860E+01 0.125E+03   0.161E+02 -.104E+02 -.275E+02   0.976E-03 0.399E-03 0.139E-03
   0.443E+02 -.762E+02 0.917E+02   -.429E+02 0.958E+02 -.119E+03   -.138E+01 -.196E+02 0.269E+02   -.508E-03 0.936E-03 0.630E-05
   0.593E+02 -.863E+02 0.105E+03   -.604E+02 0.106E+03 -.132E+03   0.111E+01 -.202E+02 0.267E+02   -.461E-03 0.148E-02 0.716E-04
   0.470E+02 -.787E+02 0.108E+03   -.477E+02 0.988E+02 -.135E+03   0.682E+00 -.201E+02 0.269E+02   -.667E-03 0.905E-03 -.539E-05
   -.470E+02 0.787E+02 -.108E+03   0.477E+02 -.988E+02 0.135E+03   -.684E+00 0.201E+02 -.269E+02   0.777E-03 -.897E-03 0.193E-05
   -.593E+02 0.863E+02 -.105E+03   0.604E+02 -.106E+03 0.132E+03   -.111E+01 0.202E+02 -.267E+02   0.576E-03 -.143E-02 0.311E-04
   -.443E+02 0.762E+02 -.917E+02   0.429E+02 -.958E+02 0.119E+03   0.138E+01 0.196E+02 -.269E+02   0.637E-03 -.936E-03 -.198E-04
   0.440E+02 0.765E+02 0.899E+02   -.616E+02 -.855E+02 -.117E+03   0.176E+02 0.898E+01 0.267E+02   0.223E-03 -.155E-03 0.980E-04
   0.455E+02 0.949E+02 0.105E+03   -.624E+02 -.106E+03 -.132E+03   0.169E+02 0.115E+02 0.265E+02   0.926E-03 -.746E-04 0.509E-03
   0.412E+02 0.808E+02 0.108E+03   -.577E+02 -.916E+02 -.135E+03   0.165E+02 0.109E+02 0.270E+02   -.180E-03 0.172E-03 0.359E-03
   -.412E+02 -.808E+02 -.108E+03   0.577E+02 0.916E+02 0.135E+03   -.165E+02 -.109E+02 -.270E+02   0.768E-04 -.920E-04 -.416E-03
   -.455E+02 -.949E+02 -.105E+03   0.624E+02 0.106E+03 0.132E+03   -.169E+02 -.115E+02 -.265E+02   -.992E-03 0.165E-03 -.373E-03
   -.440E+02 -.765E+02 -.899E+02   0.616E+02 0.855E+02 0.117E+03   -.176E+02 -.898E+01 -.267E+02   -.285E-03 0.259E-03 -.104E-03
   -.605E+02 -.287E+02 -.480E+01   0.858E+02 0.486E+02 0.509E+01   -.253E+02 -.199E+02 -.291E+00   0.516E-03 0.834E-03 0.601E-04
   -.645E+02 -.210E+02 -.723E+01   0.903E+02 0.398E+02 0.689E+01   -.258E+02 -.188E+02 0.347E+00   -.221E-03 0.183E-03 -.157E-04
   -.643E+02 -.282E+02 0.398E+01   0.902E+02 0.478E+02 -.336E+01   -.259E+02 -.196E+02 -.629E+00   -.192E-03 0.367E-04 0.284E-03
   0.643E+02 0.282E+02 -.399E+01   -.902E+02 -.479E+02 0.336E+01   0.259E+02 0.196E+02 0.629E+00   0.149E-03 -.531E-04 -.339E-03
   0.646E+02 0.210E+02 0.722E+01   -.904E+02 -.398E+02 -.689E+01   0.258E+02 0.188E+02 -.348E+00   0.176E-03 -.180E-03 0.880E-04
   0.605E+02 0.287E+02 0.480E+01   -.858E+02 -.486E+02 -.509E+01   0.253E+02 0.199E+02 0.289E+00   -.481E-03 -.797E-03 -.972E-04
   0.558E+02 -.442E+02 -.234E+01   -.856E+02 0.564E+02 0.223E+01   0.298E+02 -.121E+02 0.104E+00   0.303E-03 0.497E-03 -.311E-03
   0.511E+02 -.463E+02 -.758E+01   -.803E+02 0.592E+02 0.725E+01   0.292E+02 -.129E+02 0.327E+00   -.137E-03 0.279E-03 -.751E-03
   0.542E+02 -.397E+02 0.910E+01   -.840E+02 0.523E+02 -.899E+01   0.298E+02 -.126E+02 -.112E+00   -.106E-04 0.613E-03 -.211E-03
   -.542E+02 0.397E+02 -.912E+01   0.841E+02 -.523E+02 0.900E+01   -.298E+02 0.126E+02 0.113E+00   0.714E-04 -.649E-03 0.160E-03
   -.511E+02 0.464E+02 0.757E+01   0.803E+02 -.592E+02 -.723E+01   -.292E+02 0.129E+02 -.329E+00   0.100E-03 -.280E-03 0.827E-03
   -.558E+02 0.443E+02 0.235E+01   0.857E+02 -.564E+02 -.224E+01   -.298E+02 0.121E+02 -.107E+00   -.280E-03 -.516E-03 0.301E-03
   0.617E+01 0.663E+02 -.205E+01   -.261E+01 -.984E+02 0.231E+01   -.356E+01 0.321E+02 -.280E+00   0.848E-04 -.386E-03 0.298E-03
   0.120E+02 0.660E+02 -.508E+01   -.848E+01 -.977E+02 0.449E+01   -.351E+01 0.318E+02 0.588E+00   -.544E-04 -.167E-04 0.453E-03
   0.116E+02 0.688E+02 0.104E+02   -.750E+01 -.101E+03 -.106E+02   -.411E+01 0.319E+02 0.249E+00   0.171E-03 -.114E-03 0.111E-03
   -.116E+02 -.688E+02 -.103E+02   0.748E+01 0.101E+03 0.106E+02   0.411E+01 -.319E+02 -.246E+00   -.181E-03 0.179E-03 -.178E-03
   -.120E+02 -.660E+02 0.507E+01   0.847E+01 0.978E+02 -.448E+01   0.351E+01 -.318E+02 -.588E+00   0.631E-04 0.303E-04 -.382E-03
   -.615E+01 -.664E+02 0.207E+01   0.259E+01 0.985E+02 -.233E+01   0.356E+01 -.321E+02 0.282E+00   -.605E-04 0.421E-03 -.316E-03
   -.886E+02 0.142E+02 0.494E+01   0.117E+03 0.300E+00 -.626E+01   -.287E+02 -.144E+02 0.132E+01   -.420E-03 -.332E-04 0.224E-03
   -.876E+02 0.124E+02 -.127E+02   0.116E+03 0.225E+01 0.145E+02   -.286E+02 -.147E+02 -.179E+01   0.403E-03 0.786E-04 -.458E-03
   -.840E+02 0.113E+02 0.139E+02   0.112E+03 0.372E+01 -.150E+02   -.282E+02 -.150E+02 0.110E+01   -.235E-03 -.432E-03 -.688E-03
   0.840E+02 -.113E+02 -.139E+02   -.112E+03 -.371E+01 0.150E+02   0.282E+02 0.150E+02 -.109E+01   0.280E-03 0.322E-03 0.643E-03
   0.876E+02 -.125E+02 0.127E+02   -.116E+03 -.224E+01 -.144E+02   0.286E+02 0.147E+02 0.179E+01   -.375E-03 -.224E-03 0.525E-03
   0.886E+02 -.142E+02 -.495E+01   -.117E+03 -.300E+00 0.628E+01   0.287E+02 0.145E+02 -.132E+01   0.454E-03 -.101E-03 -.270E-03
   0.354E+02 -.744E+02 -.978E+01   -.626E+02 0.908E+02 0.106E+02   0.273E+02 -.164E+02 -.862E+00   -.397E-03 0.107E-02 0.634E-03
   0.339E+02 -.828E+02 -.109E+02   -.610E+02 0.100E+03 0.122E+02   0.271E+02 -.176E+02 -.130E+01   0.447E-03 -.245E-03 0.306E-03
   0.308E+02 -.802E+02 0.990E+01   -.579E+02 0.972E+02 -.106E+02   0.271E+02 -.171E+02 0.686E+00   -.239E-03 0.225E-03 0.105E-02
   -.308E+02 0.802E+02 -.991E+01   0.579E+02 -.972E+02 0.106E+02   -.272E+02 0.170E+02 -.689E+00   0.336E-03 -.131E-03 -.110E-02
   -.339E+02 0.828E+02 0.109E+02   0.610E+02 -.100E+03 -.122E+02   -.271E+02 0.176E+02 0.129E+01   -.354E-03 0.339E-03 -.257E-03
   -.354E+02 0.744E+02 0.980E+01   0.626E+02 -.907E+02 -.107E+02   -.273E+02 0.164E+02 0.866E+00   0.485E-03 -.973E-03 -.657E-03
   0.454E+02 0.660E+02 -.449E+01   -.459E+02 -.977E+02 0.519E+01   0.509E+00 0.318E+02 -.702E+00   0.101E-02 -.197E-03 0.232E-03
   0.543E+02 0.708E+02 -.148E+02   -.559E+02 -.103E+03 0.166E+02   0.161E+01 0.321E+02 -.182E+01   -.492E-06 0.557E-04 -.355E-03
   0.547E+02 0.694E+02 0.804E+01   -.560E+02 -.102E+03 -.840E+01   0.128E+01 0.322E+02 0.358E+00   0.342E-03 0.160E-03 0.417E-03
   -.547E+02 -.694E+02 -.803E+01   0.560E+02 0.102E+03 0.838E+01   -.127E+01 -.322E+02 -.354E+00   -.462E-03 -.181E-03 -.458E-03
   -.543E+02 -.708E+02 0.148E+02   0.559E+02 0.103E+03 -.166E+02   -.161E+01 -.321E+02 0.182E+01   -.133E-03 -.328E-04 0.448E-03
   -.453E+02 -.660E+02 0.448E+01   0.458E+02 0.977E+02 -.518E+01   -.502E+00 -.318E+02 0.699E+00   -.113E-02 0.262E-03 -.254E-03
   0.209E+02 0.213E+01 -.461E+02   -.342E+02 -.307E+01 0.770E+02   0.132E+02 0.935E+00 -.308E+02   0.344E-03 -.550E-03 -.894E-03
   -.100E+00 -.162E+00 -.485E+02   0.252E+00 0.111E+00 0.811E+02   -.154E+00 0.499E-01 -.326E+02   -.500E-04 0.976E-04 -.255E-03
   -.120E+01 -.138E+00 0.358E+02   0.206E+01 0.369E+00 -.681E+02   -.853E+00 -.233E+00 0.323E+02   -.683E-04 0.137E-03 0.590E-03
   0.120E+01 0.140E+00 -.358E+02   -.204E+01 -.372E+00 0.681E+02   0.850E+00 0.234E+00 -.323E+02   0.636E-04 -.132E-03 -.576E-03
   0.116E+00 0.159E+00 0.485E+02   -.269E+00 -.106E+00 -.811E+02   0.155E+00 -.521E-01 0.326E+02   0.412E-04 -.104E-03 0.273E-03
   -.211E+02 -.214E+01 0.461E+02   0.344E+02 0.309E+01 -.770E+02   -.133E+02 -.936E+00 0.308E+02   -.296E-03 0.550E-03 0.794E-03
   0.100E+03 0.492E+02 -.956E+01   -.984E+02 -.495E+02 0.978E+01   -.200E+01 0.262E+00 -.217E+00   -.317E-03 0.214E-03 -.179E-03
   0.110E+03 0.519E+02 -.250E+02   -.109E+03 -.529E+02 0.248E+02   -.189E+01 0.102E+01 0.121E+00   0.137E-03 0.336E-04 -.465E-03
   0.106E+03 0.482E+02 0.156E+02   -.104E+03 -.489E+02 -.155E+02   -.198E+01 0.679E+00 -.740E-01   -.321E-03 -.634E-04 0.278E-03
   -.106E+03 -.482E+02 -.156E+02   0.104E+03 0.489E+02 0.156E+02   0.198E+01 -.680E+00 0.752E-01   0.181E-03 0.159E-03 -.345E-03
   -.111E+03 -.519E+02 0.250E+02   0.109E+03 0.529E+02 -.248E+02   0.189E+01 -.102E+01 -.121E+00   -.297E-03 0.657E-04 0.618E-03
   -.100E+03 -.493E+02 0.957E+01   0.984E+02 0.495E+02 -.979E+01   0.200E+01 -.261E+00 0.218E+00   0.151E-03 -.113E-03 0.102E-03
   -.887E+02 0.687E+02 -.109E+02   0.881E+02 -.666E+02 0.109E+02   0.517E+00 -.211E+01 0.879E-01   0.309E-03 -.547E-05 -.240E-03
   -.982E+02 0.712E+02 -.249E+02   0.981E+02 -.691E+02 0.248E+02   0.391E-01 -.216E+01 0.183E+00   -.764E-04 0.110E-04 0.190E-03
   -.988E+02 0.666E+02 0.178E+02   0.984E+02 -.646E+02 -.178E+02   0.453E+00 -.199E+01 -.565E-01   0.571E-04 -.538E-04 0.165E-03
   0.988E+02 -.666E+02 -.178E+02   -.984E+02 0.646E+02 0.178E+02   -.453E+00 0.199E+01 0.566E-01   -.657E-04 -.128E-03 -.237E-03
   0.981E+02 -.713E+02 0.249E+02   -.981E+02 0.691E+02 -.247E+02   -.392E-01 0.216E+01 -.183E+00   0.515E-04 -.217E-03 -.712E-04
   0.887E+02 -.687E+02 0.109E+02   -.882E+02 0.666E+02 -.109E+02   -.519E+00 0.211E+01 -.894E-01   -.329E-03 -.178E-03 0.174E-03
   -.937E+01 -.110E+03 -.870E+01   0.798E+01 0.109E+03 0.912E+01   0.139E+01 0.153E+01 -.409E+00   -.400E-04 -.198E-03 0.247E-03
   -.986E+01 -.122E+03 -.248E+02   0.802E+01 0.121E+03 0.246E+02   0.183E+01 0.114E+01 0.175E+00   0.351E-03 0.216E-03 -.283E-03
   -.124E+02 -.116E+03 0.176E+02   0.109E+02 0.115E+03 -.175E+02   0.154E+01 0.135E+01 -.137E+00   0.155E-03 -.342E-04 0.430E-03
   0.124E+02 0.116E+03 -.176E+02   -.109E+02 -.115E+03 0.175E+02   -.155E+01 -.136E+01 0.137E+00   -.398E-05 0.128E-03 -.513E-03
   0.987E+01 0.122E+03 0.248E+02   -.803E+01 -.121E+03 -.246E+02   -.184E+01 -.114E+01 -.175E+00   -.168E-03 -.136E-03 0.438E-03
   0.936E+01 0.110E+03 0.870E+01   -.797E+01 -.109E+03 -.911E+01   -.139E+01 -.154E+01 0.410E+00   0.198E-03 0.288E-03 -.322E-03
   0.707E+00 -.324E+01 -.684E+02   -.702E+00 0.321E+01 0.684E+02   -.102E-01 0.250E-01 -.516E-01   -.230E-03 -.356E-03 -.199E-03
   0.293E+01 -.685E+00 -.312E+02   -.286E+01 0.622E+00 0.317E+02   -.788E-01 0.593E-01 -.487E+00   0.197E-04 0.612E-04 0.428E-03
   -.388E+01 -.506E+01 -.499E+02   0.376E+01 0.506E+01 0.501E+02   0.110E+00 -.157E-02 -.186E+00   -.552E-03 -.839E-03 0.297E-04
   -.291E+01 0.689E+00 0.312E+02   0.284E+01 -.626E+00 -.317E+02   0.781E-01 -.592E-01 0.486E+00   -.505E-05 -.529E-04 -.428E-03
   -.700E+00 0.325E+01 0.684E+02   0.696E+00 -.322E+01 -.685E+02   0.103E-01 -.254E-01 0.501E-01   0.221E-03 0.360E-03 0.274E-03
   0.385E+01 0.506E+01 0.500E+02   -.373E+01 -.505E+01 -.501E+02   -.110E+00 0.127E-02 0.185E+00   0.560E-03 0.831E-03 -.527E-04
   -.905E+01 -.636E+01 -.580E+02   0.882E+01 0.624E+01 0.584E+02   0.238E+00 0.129E+00 -.365E+00   -.981E-04 0.180E-03 -.221E-03
   0.307E+01 0.958E+00 -.493E+02   -.303E+01 -.950E+00 0.493E+02   -.403E-01 -.889E-02 0.371E-01   -.350E-03 -.706E-03 0.149E-03
   0.289E+01 0.630E+00 -.445E+02   -.282E+01 -.756E+00 0.446E+02   -.666E-01 0.123E+00 -.141E+00   0.127E-03 0.160E-03 0.212E-03
   -.290E+01 -.620E+00 0.445E+02   0.283E+01 0.746E+00 -.446E+02   0.667E-01 -.123E+00 0.141E+00   -.130E-03 -.178E-03 -.346E-03
   -.308E+01 -.957E+00 0.493E+02   0.305E+01 0.949E+00 -.493E+02   0.408E-01 0.868E-02 -.358E-01   0.353E-03 0.736E-03 0.387E-04
   0.908E+01 0.637E+01 0.580E+02   -.885E+01 -.624E+01 -.584E+02   -.239E+00 -.130E+00 0.367E+00   0.101E-03 -.198E-03 0.122E-03
   0.828E+01 0.404E+02 0.199E+00   -.913E+01 -.398E+02 -.848E-01   0.841E+00 -.626E+00 -.828E-01   -.136E-03 -.570E-03 0.268E-03
   0.850E+01 0.396E+02 -.716E+01   -.960E+01 -.388E+02 0.704E+01   0.110E+01 -.820E+00 0.124E+00   0.158E-03 0.140E-03 0.160E-03
   0.111E+02 0.407E+02 0.824E+01   -.122E+02 -.400E+02 -.814E+01   0.107E+01 -.659E+00 -.941E-01   0.590E-04 -.470E-03 0.225E-03
   -.111E+02 -.406E+02 -.824E+01   0.122E+02 0.400E+02 0.813E+01   -.107E+01 0.650E+00 0.924E-01   -.594E-04 0.244E-03 -.273E-03
   -.849E+01 -.396E+02 0.713E+01   0.959E+01 0.388E+02 -.701E+01   -.111E+01 0.806E+00 -.120E+00   -.182E-03 -.420E-03 -.733E-04
   -.828E+01 -.404E+02 -.193E+00   0.914E+01 0.398E+02 0.792E-01   -.838E+00 0.613E+00 0.805E-01   0.141E-03 0.330E-03 -.300E-03
   -.377E+02 -.112E+02 -.501E+01   0.377E+02 0.986E+01 0.487E+01   -.245E-01 0.133E+01 0.142E+00   -.736E-05 0.373E-03 0.121E-03
   -.401E+02 -.116E+02 -.680E+01   0.399E+02 0.103E+02 0.663E+01   0.228E+00 0.136E+01 0.160E+00   0.250E-03 -.103E-03 0.708E-04
   -.413E+02 -.137E+02 0.863E+01   0.413E+02 0.125E+02 -.854E+01   0.434E-01 0.119E+01 -.830E-01   -.149E-04 -.108E-03 0.110E-03
   0.413E+02 0.137E+02 -.864E+01   -.412E+02 -.125E+02 0.854E+01   -.386E-01 -.119E+01 0.851E-01   0.242E-03 0.224E-03 -.150E-03
   0.400E+02 0.116E+02 0.678E+01   -.398E+02 -.103E+02 -.662E+01   -.217E+00 -.136E+01 -.158E+00   -.423E-04 0.238E-03 -.653E-05
   0.376E+02 0.112E+02 0.503E+01   -.377E+02 -.984E+01 -.488E+01   0.307E-01 -.133E+01 -.144E+00   0.220E-03 -.254E-03 -.146E-03
   0.298E+02 -.286E+02 -.385E+01   -.285E+02 0.293E+02 0.373E+01   -.121E+01 -.705E+00 0.134E+00   0.479E-03 -.113E-03 -.849E-04
   0.307E+02 -.284E+02 -.787E+01   -.294E+02 0.289E+02 0.768E+01   -.133E+01 -.523E+00 0.195E+00   -.309E-03 0.147E-03 -.445E-03
   0.313E+02 -.298E+02 0.895E+01   -.303E+02 0.303E+02 -.888E+01   -.103E+01 -.473E+00 -.816E-01   -.113E-03 0.283E-03 -.221E-04
   -.313E+02 0.298E+02 -.894E+01   0.302E+02 -.303E+02 0.887E+01   0.102E+01 0.478E+00 0.795E-01   -.104E-03 -.156E-03 -.203E-04
   -.306E+02 0.283E+02 0.786E+01   0.293E+02 -.288E+02 -.767E+01   0.132E+01 0.529E+00 -.190E+00   0.931E-04 -.354E-05 0.526E-03
   -.297E+02 0.286E+02 0.386E+01   0.285E+02 -.293E+02 -.374E+01   0.120E+01 0.709E+00 -.134E+00   -.680E-03 0.234E-03 0.605E-04
   -.132E+01 -.261E+00 0.721E+02   0.153E+01 0.302E+00 -.800E+02   -.203E+00 -.435E-01 0.783E+01   -.149E-05 -.158E-04 -.269E-05
   -.940E-01 0.118E+00 -.707E+02   0.123E+00 -.126E+00 0.786E+02   -.335E-01 0.744E-02 -.789E+01   -.139E-04 -.254E-05 0.325E-04
   0.216E+02 0.874E+00 -.652E+02   -.247E+02 -.110E+01 0.723E+02   0.316E+01 0.226E+00 -.713E+01   0.116E-04 0.273E-04 0.533E-04
   -.215E+02 -.878E+00 0.652E+02   0.246E+02 0.111E+01 -.723E+02   -.315E+01 -.225E+00 0.714E+01   -.119E-04 -.282E-04 -.593E-04
   0.942E-01 -.116E+00 0.707E+02   -.122E+00 0.123E+00 -.785E+02   0.332E-01 -.706E-02 0.789E+01   0.138E-04 0.151E-05 -.351E-04
   0.133E+01 0.259E+00 -.721E+02   -.153E+01 -.300E+00 0.799E+02   0.204E+00 0.432E-01 -.783E+01   0.516E-06 0.162E-04 -.432E-05
 -----------------------------------------------------------------------------------------------
   0.413E-01 0.150E-02 0.388E-02   -.443E-12 -.339E-12 -.711E-12   -.415E-01 -.278E-02 -.493E-02   0.397E-04 0.666E-05 -.115E-03
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      2.81658      0.69094      0.50424         0.004359     -0.005048     -0.001219
      2.95191      0.74606      7.35605        -0.003201     -0.001087      0.006759
      2.81339      0.66931     14.32170        -0.004812     -0.004788      0.000463
      1.96402      7.60299      6.41296         0.005995      0.005881      0.000036
      1.82571      7.52632     13.37850         0.001695      0.003468     -0.009334
      1.96112      7.58168     20.23029        -0.004887      0.005494      0.000540
      7.50597      2.14917      0.45873        -0.001880     -0.000541     -0.015877
      7.44134      2.17522      7.36663        -0.000889     -0.000121     -0.003918
      7.55717      2.12674     14.31357        -0.006918      0.003836     -0.006091
     -2.77962      6.14579      6.42098         0.005923     -0.005618      0.004264
     -2.66374      6.09731     13.36790        -0.000029     -0.001294      0.003101
     -2.72856      6.12326     20.27588         0.002002     -0.000403      0.014572
      3.95015      5.40848      0.44969         0.002248     -0.007423     -0.019047
      3.94541      5.34446      7.36000         0.003226      0.002245     -0.010313
      3.94199      5.44915     14.29476         0.000656     -0.001877     -0.001902
      0.83551      2.82330      6.43977         0.001307      0.001347      0.001527
      0.83220      2.92790     13.37459        -0.001115     -0.001687      0.006880
      0.82724      2.86388     20.28483        -0.001435      0.007424      0.017838
      1.86595      7.55186      3.90846        -0.011949      0.001195      0.008094
      1.98202      7.62199     10.88411        -0.002258     -0.008621     -0.008894
      1.84750      7.53889     17.72812        -0.004540      0.005635      0.012964
      2.92987      0.73344      3.00638         0.003360     -0.003984     -0.010374
      2.79546      0.65041      9.85043         0.002717      0.009562      0.008135
      2.91163      0.72049     16.82618         0.012386      0.000581     -0.006829
     -2.68282      6.11772      3.92343        -0.009161      0.004229     -0.001777
     -2.78279      6.17048     10.86928        -0.007146     -0.001439      0.005926
     -2.77494      6.17907     17.77215        -0.010230     -0.001106     -0.006804
      7.55232      2.09349      2.96244         0.010041     -0.000227      0.008515
      7.56045      2.10193      9.86525         0.006481      0.001509     -0.006261
      7.46038      2.15471     16.81110         0.008118     -0.005284      0.002709
      0.82632      2.88658      3.94005         0.003393     -0.001819     -0.009787
      0.82494      2.74956     10.87921         0.003254     -0.004690      0.000777
      0.83640      2.77366     17.78344         0.000827      0.003281     -0.002106
      3.94108      5.49862      2.95108         0.000336     -0.003042      0.003123
      3.95264      5.52287      9.85536        -0.002600      0.004329     -0.001268
      3.95116      5.38580     16.79446        -0.001003      0.001684      0.012052
     -0.85467      4.03172      1.73751         0.007174      0.008254      0.002781
     -0.84052      4.02171      8.63006        -0.006347     -0.007645      0.008147
     -0.84809      4.03893     15.57862         0.001145      0.000062     -0.004543
      5.62575      4.23350      5.15596        -0.005213     -0.003529      0.004622
      5.61821      4.25082     12.10450         0.000915      0.002937     -0.008191
      5.63209      4.24084     18.99705        -0.010362     -0.011804     -0.003040
      1.70519      5.51087      1.70460        -0.004035     -0.004973     -0.002529
      1.71233      5.53790      8.62721         0.012880     -0.002697     -0.004770
      1.70671      5.50526     15.54838         0.011453     -0.005203      0.000107
      3.07080      2.76717      5.18612        -0.004725      0.002711      0.000302
      3.06519      2.73448     12.10733        -0.006226      0.000562      0.004623
      3.07219      2.76168     19.03001         0.010009      0.003009      0.001860
     -0.88147      6.98661      1.73840         0.000287      0.014764     -0.017541
     -0.87168      6.98339      8.61362         0.001153     -0.001344     -0.003750
     -0.85497      6.99570     15.55840        -0.003530      0.016440      0.005653
      5.63261      1.27669      5.17619         0.002972     -0.010633     -0.005327
      5.64932      1.28897     12.12093        -0.002715      0.009265      0.004097
      5.65895      1.28576     18.99612        -0.001522     -0.007939      0.017373
      5.03275      1.01048      1.66908        -0.005501      0.002893     -0.007272
      5.03055      1.01535      8.72314        -0.003148     -0.001182     -0.009054
      5.01342      1.04249     15.50260         0.007289      0.001113     -0.002444
     -0.23590      7.22999      5.23190        -0.005153      0.001327      0.002443
     -0.25303      7.25706     12.01144         0.006184      0.004257      0.009471
     -0.25526      7.26195     19.06565         0.006706     -0.001289      0.007541
      6.14469      3.80422      1.76312         0.003364      0.004587      0.007160
      6.15152      3.84938      8.70767        -0.010726      0.005163      0.011364
      6.14640      3.84205     15.51412        -0.002922     -0.000728     -0.000662
     -1.36877      4.43049      5.22050         0.001548     -0.000225      0.000687
     -1.37387      4.42306     12.02690         0.007429     -0.004187     -0.011124
     -1.36724      4.46824     18.97135        -0.004975     -0.004222     -0.007057
      3.17774      3.41286      1.75594        -0.010716      0.017047     -0.003030
      3.14520      3.40796      8.72889        -0.003790     -0.000696     -0.000834
      3.15384      3.38943     15.51722        -0.007575     -0.002841      0.002597
      1.62370      4.88300      5.21724         0.009039     -0.000543     -0.002231
      1.63242      4.86450     12.00572         0.004511     -0.002434      0.000503
      1.59956      4.85954     18.97862         0.011503     -0.018770      0.002725
      0.05662      0.00582      1.61099        -0.003859     -0.008265      0.015207
      0.00083      0.00260      8.26595        -0.002543     -0.000452     -0.005191
     -4.79053      8.26772     15.79463        -0.003073     -0.001423      0.018922
      0.01584      0.00469      4.93993         0.002984      0.001460     -0.014835
     -4.77540      8.26984     12.46856         0.002324      0.000346      0.002723
     -0.05551     -0.00589     19.12367         0.006146      0.008549     -0.019681
      1.20801      2.13629      1.77871        -0.000808      0.005017      0.001144
      1.18721      2.04232      8.65060         0.000550      0.002583     -0.002083
      1.18355      2.07189     15.54633         0.003124      0.000325      0.004172
      3.59396      6.20049      5.18823        -0.003740      0.000088     -0.004636
      3.59037      6.23012     12.08394        -0.001290     -0.001966      0.002173
      3.56943      6.13583     18.95578         0.000408     -0.004371     -0.001230
      7.18988     -0.01036      1.72364         0.004740      0.003608      0.004237
      7.19185      0.00351      8.64717         0.003281     -0.001962      0.000817
      7.14264      0.00539     15.53936         0.002911     -0.002405     -0.002645
      2.41094     -0.00533      5.19520        -0.002627      0.001074      0.002647
     -2.41429      8.26894     12.08739        -0.003435      0.001337     -0.000511
      2.36354      0.01038     19.01107        -0.005111     -0.004354     -0.004034
     -3.56061      6.15031      1.76129         0.002194     -0.003069      0.007249
      5.95505      6.22889      8.64452        -0.001199     -0.003424     -0.002291
     -3.58058      6.20364     15.53721         0.002620     -0.001996     -0.000137
     -1.19407      2.06883      5.19736        -0.001746      0.002667     -0.000093
     -1.17747      2.04356     12.09002         0.002153      0.003813      0.002502
     -1.21418      2.12225     18.97323        -0.001289      0.003119     -0.007004
      0.00447      5.50087      6.92791        -0.005849     -0.004036      0.000098
      0.00374      5.51088     13.81191        -0.005750     -0.003468     -0.000100
     -0.01641      5.50452      0.01229        -0.011180     -0.004709     -0.003243
      4.77386      2.76156      6.92266         0.006074      0.003458      0.000347
      4.77318      2.77162     13.80665         0.005772      0.004290     -0.000247
      4.79377      2.76782     20.72229         0.011490      0.004872      0.003799
      4.76052      2.70765      3.47107         0.008449      0.002404      0.000660
      4.78702      2.75591     10.40398        -0.004736     -0.001608     -0.001447
      4.77292      2.74608     17.27353         0.008127     -0.002966     -0.005208
      0.00452      5.52634      3.46101        -0.007918      0.003150      0.005356
     -0.00941      5.51652     10.33059         0.004738      0.001894      0.001348
      0.01701      5.56488     17.26351        -0.008197     -0.002207     -0.001483
      3.66968      0.24758      1.72622        -0.014340     -0.005224      0.031410
      3.67444      0.24450      8.63598         0.005129      0.008309      0.003572
      3.66577      0.25229     15.55128        -0.014416     -0.009177      0.011454
      1.11184      8.02026      5.18335         0.010903     -0.000776     -0.013613
      1.10311      8.02806     12.09856        -0.005494     -0.021264     -0.001356
      1.10780      8.02497     19.00839         0.016300     -0.004948     -0.033897
      7.50762      3.03876      1.73077        -0.013115     -0.000326     -0.003175
      7.49649      3.05802      8.64236         0.018534      0.004357     -0.008899
      7.50074      3.06365     15.55144         0.001599      0.005724      0.010176
     -2.72321      5.20873      5.18311         0.004626      0.001052     -0.008904
     -2.71894      5.21442     12.09218        -0.009676     -0.000620      0.009950
     -2.73023      5.23366     19.00379         0.017217      0.005719      0.002446
      3.16048      4.97626      1.71427         0.010556     -0.013156      0.016481
      3.15576      4.96801      8.64254        -0.012536      0.002490      0.005677
      3.15197      4.95111     15.53603        -0.001307      0.015707     -0.011479
      1.62569      3.32122      5.19850        -0.010396     -0.009733      0.009336
      1.62194      3.30437     12.09197         0.002796      0.001434     -0.001657
      1.61701      3.29610     19.02024        -0.018806      0.016068     -0.015109
      0.04144      0.01048      3.95994         0.001733     -0.002428      0.013033
     -4.77101      8.26872     13.44673        -0.004989      0.000227     -0.003252
      9.10454     -0.03370     20.01876        -0.002588     -0.005475      0.022999
      0.44727      0.03359      0.71514         0.000577      0.005282     -0.018587
      9.54864      0.00367      7.28772         0.004919     -0.000145      0.005874
     -4.81623      8.26197     16.77471        -0.001616      0.002422     -0.016905
 -----------------------------------------------------------------------------------
    total drift:                               -0.000166     -0.001268     -0.001172


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -934.62824891 eV

  energy  without entropy=     -934.62824891  energy(sigma->0) =     -934.62824891
 
 d Force = 0.1494694E-03[ 0.134E-03, 0.165E-03]  d Energy = 0.1481302E-03 0.134E-05
 d Force = 0.2026937E-01[ 0.203E-01, 0.203E-01]  d Ewald  = 0.2026795E-01 0.142E-05


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.04: real time    0.04


--------------------------------------------------------------------------------------------------------


 stress matrix after NEB project (eV)
    -46.79313      0.52278      0.46141
      0.52278    -43.97508     -0.25299
      0.46141     -0.25299    -45.78893
  FORCES: max atom, RMS     0.037936    0.012713
  FORCE total and by dimension    0.146064    0.033897
  Stress total and by dimension   78.874151   46.793131
 Conjugate gradient step on ions:
 trial-energy change:   -0.000148  1 .order   -0.000149   -0.000165   -0.000134
  (g-gl).g = 0.716E-03      g.g   = 0.492E-03  gl.gl    = 0.515E-03
 g(Force)  = 0.492E-03   g(Stress)= 0.000E+00 ortho     = 0.127E-04
 gamma     =   1.39003
 trial     =   0.32348
 opt step  =   1.29390  (harmonic =   1.74219) maximal distance =0.00190640
 next E    =  -934.628544   (d E  =  -0.00044)


--------------------------------------------------------------------------------------------------------


    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   :      61322.38 KBytes
  max/ min on nodes  :       5747.23       4784.51

    ORTHCH:  cpu time    0.24: real time    0.25
     LOOP+:  cpu time    8.97: real time    9.02


----------------------------------------- Iteration   64(   1)  ---------------------------------------


    POTLOK:  cpu time    0.03: real time    0.03
    SETDIJ:  cpu time    0.01: real time    0.01
     EDDAV:  cpu time    1.74: real time    1.75
       DOS:  cpu time    0.00: real time    0.00
    CHARGE:  cpu time    0.05: real time    0.05
    MIXING:  cpu time    0.00: real time    0.00
    --------------------------------------------
      LOOP:  cpu time    1.83: real time    1.84

 eigenvalue-minimisations  :  4176
 total energy-change (2. order) : 0.8013347E-03  (-0.5170152E-01)
 number of electron     864.0000014 magnetization 
 augmentation part      122.8598703 magnetization 

 Broyden mixing:
  rms(total) = 0.13912E-01    rms(broyden)= 0.13837E-01
  rms(prec ) = 0.14205E-01
  weight for this iteration     100.00

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      3158.96111844
  Ewald energy   TEWEN  =    -49542.67685357
  -Hartree energ DENC   =    -17289.19314994
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      3631.58218325
  PAW double counting   =    101747.80130034  -101744.04976462
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -8039.73856589
  atomic energy  EATOM  =     67142.68628395
  ---------------------------------------------------
  free energy    TOTEN  =      -934.62744805 eV

  energy without entropy =     -934.62744805  energy(sigma->0) =     -934.62744805


--------------------------------------------------------------------------------------------------------




----------------------------------------- Iteration   64(   2)  ---------------------------------------


    POTLOK:  cpu time    0.03: real time    0.03
    SETDIJ:  cpu time    0.01: real time    0.01
    EDDIAG:  cpu time    0.34: real time    0.34
  RMM-DIIS:  cpu time    0.72: real time    0.73
    ORTHCH:  cpu time    0.12: real time    0.12
       DOS:  cpu time    0.00: real time    0.00
    CHARGE:  cpu time    0.05: real time    0.05
    MIXING:  cpu time    0.00: real time    0.00
    --------------------------------------------
      LOOP:  cpu time    1.27: real time    1.28

 eigenvalue-minimisations  :  4176
 total energy-change (2. order) :-0.1220593E-02  (-0.1375775E-02)
 number of electron     864.0000014 magnetization 
 augmentation part      122.8598899 magnetization 

 Broyden mixing:
  rms(total) = 0.59100E-02    rms(broyden)= 0.58863E-02
  rms(prec ) = 0.61984E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.9573
  0.9573

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      3158.96111844
  Ewald energy   TEWEN  =    -49542.67685357
  -Hartree energ DENC   =    -17289.19022918
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      3631.58169042
  PAW double counting   =    101745.94556598  -101742.19426081
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -8039.74198387
  atomic energy  EATOM  =     67142.68628395
  ---------------------------------------------------
  free energy    TOTEN  =      -934.62866864 eV

  energy without entropy =     -934.62866864  energy(sigma->0) =     -934.62866864


--------------------------------------------------------------------------------------------------------




----------------------------------------- Iteration   64(   3)  ---------------------------------------


    POTLOK:  cpu time    0.03: real time    0.03
    SETDIJ:  cpu time    0.01: real time    0.01
    EDDIAG:  cpu time    0.34: real time    0.34
  RMM-DIIS:  cpu time    0.92: real time    0.92
    ORTHCH:  cpu time    0.12: real time    0.12
       DOS:  cpu time    0.00: real time    0.00
    CHARGE:  cpu time    0.04: real time    0.04
    MIXING:  cpu time    0.00: real time    0.00
    --------------------------------------------
      LOOP:  cpu time    1.46: real time    1.47

 eigenvalue-minimisations  :  5101
 total energy-change (2. order) : 0.8885682E-04  (-0.4371043E-04)
 number of electron     864.0000014 magnetization 
 augmentation part      122.8598496 magnetization 

 Broyden mixing:
  rms(total) = 0.37510E-02    rms(broyden)= 0.37479E-02
  rms(prec ) = 0.39534E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.6548
  1.0527  2.2568

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      3158.96111844
  Ewald energy   TEWEN  =    -49542.67685357
  -Hartree energ DENC   =    -17289.19128801
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      3631.58172091
  PAW double counting   =    101745.44069026  -101741.68926203
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -8039.74098974
  atomic energy  EATOM  =     67142.68628395
  ---------------------------------------------------
  free energy    TOTEN  =      -934.62857978 eV

  energy without entropy =     -934.62857978  energy(sigma->0) =     -934.62857978


--------------------------------------------------------------------------------------------------------




----------------------------------------- Iteration   64(   4)  ---------------------------------------


    POTLOK:  cpu time    0.03: real time    0.03
    SETDIJ:  cpu time    0.01: real time    0.01
    EDDIAG:  cpu time    0.34: real time    0.34
  RMM-DIIS:  cpu time    0.79: real time    0.79
    ORTHCH:  cpu time    0.12: real time    0.12
       DOS:  cpu time    0.00: real time    0.00
    CHARGE:  cpu time    0.04: real time    0.05
    MIXING:  cpu time    0.00: real time    0.00
    --------------------------------------------
      LOOP:  cpu time    1.33: real time    1.34

 eigenvalue-minimisations  :  4438
 total energy-change (2. order) : 0.2302209E-04  (-0.2189155E-04)
 number of electron     864.0000014 magnetization 
 augmentation part      122.8597878 magnetization 

 Broyden mixing:
  rms(total) = 0.11220E-02    rms(broyden)= 0.11206E-02
  rms(prec ) = 0.11837E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.3505
  2.2521  0.8998  0.8998

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      3158.96111844
  Ewald energy   TEWEN  =    -49542.67685357
  -Hartree energ DENC   =    -17289.19948823
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      3631.58224377
  PAW double counting   =    101744.71092571  -101740.95893353
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -8039.73385329
  atomic energy  EATOM  =     67142.68628395
  ---------------------------------------------------
  free energy    TOTEN  =      -934.62855676 eV

  energy without entropy =     -934.62855676  energy(sigma->0) =     -934.62855676


--------------------------------------------------------------------------------------------------------




----------------------------------------- Iteration   64(   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    1.06: real time    1.06
    ORTHCH:  cpu time    0.12: real time    0.12
       DOS:  cpu time    0.00: real time    0.00
    CHARGE:  cpu time    0.04: real time    0.04
    MIXING:  cpu time    0.00: real time    0.00
    --------------------------------------------
      LOOP:  cpu time    1.60: real time    1.61

 eigenvalue-minimisations  :  5909
 total energy-change (2. order) : 0.3403329E-05  (-0.1770282E-05)
 number of electron     864.0000014 magnetization 
 augmentation part      122.8597738 magnetization 

 Broyden mixing:
  rms(total) = 0.64768E-03    rms(broyden)= 0.64756E-03
  rms(prec ) = 0.67938E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.4375
  2.2522  0.8708  1.3135  1.3135

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      3158.96111844
  Ewald energy   TEWEN  =    -49542.67685357
  -Hartree energ DENC   =    -17289.19943476
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      3631.58223154
  PAW double counting   =    101744.65780795  -101740.90574037
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -8039.73396654
  atomic energy  EATOM  =     67142.68628395
  ---------------------------------------------------
  free energy    TOTEN  =      -934.62855336 eV

  energy without entropy =     -934.62855336  energy(sigma->0) =     -934.62855336


--------------------------------------------------------------------------------------------------------




----------------------------------------- Iteration   64(   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    0.95: 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    0.05: real time    0.04
    MIXING:  cpu time    0.00: real time    0.00
    --------------------------------------------
      LOOP:  cpu time    1.50: real time    1.50

 eigenvalue-minimisations  :  5299
 total energy-change (2. order) :-0.4001777E-06  (-0.1359373E-05)
 number of electron     864.0000014 magnetization 
 augmentation part      122.8597807 magnetization 

 Broyden mixing:
  rms(total) = 0.30437E-03    rms(broyden)= 0.30397E-03
  rms(prec ) = 0.32401E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.4351
  2.4558  1.0246  1.0246  1.3352  1.3352

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      3158.96111844
  Ewald energy   TEWEN  =    -49542.67685357
  -Hartree energ DENC   =    -17289.19947341
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      3631.58221808
  PAW double counting   =    101744.56407828  -101740.81178526
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -8039.73414027
  atomic energy  EATOM  =     67142.68628395
  ---------------------------------------------------
  free energy    TOTEN  =      -934.62855376 eV

  energy without entropy =     -934.62855376  energy(sigma->0) =     -934.62855376


--------------------------------------------------------------------------------------------------------




----------------------------------------- Iteration   64(   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    0.70: real time    0.71
    ORTHCH:  cpu time    0.12: real time    0.12
       DOS:  cpu time    0.00: real time    0.00
    --------------------------------------------
      LOOP:  cpu time    1.20: real time    1.21

 eigenvalue-minimisations  :  3469
 total energy-change (2. order) :-0.7414201E-07  (-0.4320629E-06)
 number of electron     864.0000014 magnetization 
 augmentation part      122.8597807 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      3158.96111844
  Ewald energy   TEWEN  =    -49542.67685357
  -Hartree energ DENC   =    -17289.20016899
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      3631.58226857
  PAW double counting   =    101744.56920796  -101740.81682979
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -8039.73358041
  atomic energy  EATOM  =     67142.68628395
  ---------------------------------------------------
  free energy    TOTEN  =      -934.62855383 eV

  energy without entropy =     -934.62855383  energy(sigma->0) =     -934.62855383


--------------------------------------------------------------------------------------------------------




 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 -71.5170       2 -71.4703       3 -71.4818       4 -71.4821       5 -71.4706
       6 -71.5176       7 -71.5049       8 -71.4636       9 -71.4867      10 -71.4862
      11 -71.4640      12 -71.5052      13 -71.4973      14 -71.4531      15 -71.5048
      16 -71.5047      17 -71.4530      18 -71.4976      19 -71.4619      20 -71.4858
      21 -71.5033      22 -71.5032      23 -71.4857      24 -71.4617      25 -71.4853
      26 -71.4920      27 -71.5350      28 -71.5348      29 -71.4918      30 -71.4854
      31 -71.5111      32 -71.4845      33 -71.5119      34 -71.5112      35 -71.4843
      36 -71.5114      37 -71.7549      38 -71.7329      39 -71.6873      40 -71.6865
      41 -71.7325      42 -71.7544      43 -71.7441      44 -71.7282      45 -71.7102
      46 -71.7098      47 -71.7279      48 -71.7440      49 -71.7149      50 -71.7312
      51 -71.7051      52 -71.7046      53 -71.7312      54 -71.7147      55 -71.7017
      56 -71.6940      57 -71.6946      58 -71.6938      59 -71.6942      60 -71.7022
      61 -71.7511      62 -71.6941      63 -71.6888      64 -71.6890      65 -71.6943
      66 -71.7522      67 -71.7410      68 -71.6881      69 -71.6999      70 -71.6998
      71 -71.6884      72 -71.7418      73 -71.3153      74 -71.0883      75 -71.1494
      76 -71.1495      77 -71.0884      78 -71.3158      79 -44.6601      80 -44.5857
      81 -44.6212      82 -44.6211      83 -44.5857      84 -44.6604      85 -44.7041
      86 -44.5994      87 -44.6065      88 -44.6062      89 -44.5993      90 -44.7046
      91 -44.6162      92 -44.5885      93 -44.6340      94 -44.6337      95 -44.5885
      96 -44.6164      97 -44.7911      98 -44.9473      99 -44.8855     100 -44.9468
     101 -44.7911     102 -44.8850     103 -44.8378     104 -44.8624     105 -44.9006
     106 -44.9004     107 -44.8627     108 -44.8385     109 -86.5608     110 -86.5418
     111 -86.5331     112 -86.5329     113 -86.5419     114 -86.5611     115 -86.5816
     116 -86.5410     117 -86.5323     118 -86.5320     119 -86.5411     120 -86.5819
     121 -86.5693     122 -86.5374     123 -86.5490     124 -86.5488     125 -86.5373
     126 -86.5697     127 -35.7969     128 -35.7655     129 -36.2092     130 -36.2078
     131 -35.7652     132 -35.7964
 
 
 
 E-fermi :   2.0562     XC(G=0): -10.0062     alpha+bet :-11.5698


 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -36.0541      2.00000
      2     -36.0537      2.00000
      3     -36.0167      2.00000
      4     -36.0166      2.00000
      5     -35.9992      2.00000
      6     -35.9987      2.00000
      7     -35.9842      2.00000
      8     -35.9838      2.00000
      9     -35.9562      2.00000
     10     -35.9555      2.00000
     11     -35.9135      2.00000
     12     -35.9135      2.00000
     13     -35.8236      2.00000
     14     -35.8231      2.00000
     15     -35.7883      2.00000
     16     -35.7880      2.00000
     17     -35.7567      2.00000
     18     -35.7564      2.00000
     19     -35.7464      2.00000
     20     -35.7462      2.00000
     21     -35.7435      2.00000
     22     -35.7435      2.00000
     23     -35.7314      2.00000
     24     -35.7311      2.00000
     25     -35.7227      2.00000
     26     -35.7220      2.00000
     27     -35.7123      2.00000
     28     -35.7118      2.00000
     29     -35.7096      2.00000
     30     -35.7086      2.00000
     31     -18.3215      2.00000
     32     -18.3002      2.00000
     33     -18.2947      2.00000
     34     -18.2839      2.00000
     35     -18.2714      2.00000
     36     -18.2590      2.00000
     37     -18.2548      2.00000
     38     -18.2456      2.00000
     39     -18.2448      2.00000
     40     -18.2220      2.00000
     41     -18.2219      2.00000
     42     -18.1722      2.00000
     43     -18.1679      2.00000
     44     -18.1551      2.00000
     45     -18.1518      2.00000
     46     -18.1478      2.00000
     47     -18.0719      2.00000
     48     -18.0630      2.00000
     49     -17.5645      2.00000
     50     -17.4523      2.00000
     51     -17.4431      2.00000
     52     -17.3009      2.00000
     53     -17.2956      2.00000
     54     -17.2724      2.00000
     55     -17.2455      2.00000
     56     -17.2437      2.00000
     57     -17.2343      2.00000
     58     -17.2335      2.00000
     59     -17.2276      2.00000
     60     -17.2269      2.00000
     61     -17.2109      2.00000
     62     -17.1844      2.00000
     63     -17.1838      2.00000
     64     -17.1801      2.00000
     65     -17.1799      2.00000
     66     -17.1734      2.00000
     67     -17.1609      2.00000
     68     -17.1475      2.00000
     69     -17.1303      2.00000
     70     -17.1118      2.00000
     71     -17.1069      2.00000
     72     -17.1051      2.00000
     73     -17.0874      2.00000
     74     -17.0857      2.00000
     75     -17.0815      2.00000
     76     -17.0767      2.00000
     77     -17.0753      2.00000
     78     -17.0720      2.00000
     79     -17.0701      2.00000
     80     -17.0544      2.00000
     81     -17.0528      2.00000
     82     -17.0451      2.00000
     83     -17.0442      2.00000
     84     -17.0389      2.00000
     85     -17.0383      2.00000
     86     -17.0284      2.00000
     87     -17.0278      2.00000
     88     -17.0038      2.00000
     89     -16.9924      2.00000
     90     -16.9622      2.00000
     91     -16.9613      2.00000
     92     -16.9509      2.00000
     93     -16.9347      2.00000
     94     -16.9309      2.00000
     95     -16.9233      2.00000
     96     -16.9230      2.00000
     97     -16.9120      2.00000
     98     -16.8960      2.00000
     99     -16.8919      2.00000
    100     -16.8895      2.00000
    101     -16.8873      2.00000
    102     -16.8816      2.00000
    103     -16.8808      2.00000
    104     -16.8767      2.00000
    105     -16.8728      2.00000
    106     -16.8664      2.00000
    107     -16.8635      2.00000
    108     -16.8618      2.00000
    109     -16.8572      2.00000
    110     -16.8507      2.00000
    111     -16.8496      2.00000
    112     -16.8457      2.00000
    113     -16.8426      2.00000
    114     -16.8388      2.00000
    115     -16.8354      2.00000
    116     -16.8042      2.00000
    117     -16.8018      2.00000
    118     -16.7911      2.00000
    119     -16.7813      2.00000
    120     -16.7754      2.00000
    121     -16.7702      2.00000
    122     -16.7371      2.00000
    123     -16.7302      2.00000
    124     -16.6993      2.00000
    125     -16.6970      2.00000
    126     -16.6949      2.00000
    127     -16.6879      2.00000
    128     -16.6839      2.00000
    129     -16.6812      2.00000
    130     -16.6750      2.00000
    131     -16.6436      2.00000
    132     -16.6433      2.00000
    133     -16.6398      2.00000
    134     -16.6309      2.00000
    135     -16.6144      2.00000
    136     -16.6110      2.00000
    137     -16.5951      2.00000
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    356       0.3374      2.00000
    357       0.3383      2.00000
    358       0.4184      2.00000
    359       0.4366      2.00000
    360       0.4522      2.00000
    361       0.4746      2.00000
    362       0.4961      2.00000
    363       0.5056      2.00000
    364       0.5093      2.00000
    365       0.5201      2.00000
    366       0.5636      2.00000
    367       0.8297      2.00000
    368       0.8727      2.00000
    369       0.9180      2.00000
    370       0.9269      2.00000
    371       0.9391      2.00000
    372       0.9583      2.00000
    373       0.9887      2.00000
    374       1.0326      2.00000
    375       1.0666      2.00000
    376       1.0698      2.00000
    377       1.0937      2.00000
    378       1.1027      2.00000
    379       1.1404      2.00000
    380       1.1480      2.00000
    381       1.1521      2.00000
    382       1.1645      2.00000
    383       1.1781      2.00000
    384       1.1828      2.00000
    385       1.1903      2.00000
    386       1.2147      2.00000
    387       1.2288      2.00000
    388       1.2312      2.00000
    389       1.2408      2.00000
    390       1.2442      2.00000
    391       1.2575      2.00000
    392       1.2686      2.00000
    393       1.2944      2.00000
    394       1.2972      2.00000
    395       1.3123      2.00000
    396       1.3163      2.00000
    397       1.3311      2.00000
    398       1.3456      2.00000
    399       1.3492      2.00000
    400       1.3652      2.00000
    401       1.3741      2.00000
    402       1.3905      2.00000
    403       1.4069      2.00000
    404       1.4146      2.00000
    405       1.4342      2.00000
    406       1.4418      2.00000
    407       1.4730      2.00000
    408       1.4761      2.00000
    409       1.4825      2.00000
    410       1.4828      2.00000
    411       1.5077      2.00000
    412       1.5189      2.00000
    413       1.5473      2.00000
    414       1.5495      2.00000
    415       1.5543      2.00000
    416       1.5673      2.00000
    417       1.5702      2.00000
    418       1.5838      2.00000
    419       1.5968      2.00000
    420       1.6015      2.00000
    421       1.6114      2.00000
    422       1.6335      2.00000
    423       1.6375      2.00000
    424       1.6606      2.00000
    425       1.6679      2.00000
    426       1.7414      2.00000
    427       1.7670      2.00000
    428       1.7830      2.00000
    429       1.7972      2.00000
    430       1.8004      2.00000
    431       1.8065      2.00000
    432       1.8187      2.00000
    433       7.6478      0.00000
    434       8.1103      0.00000
    435       8.1507      0.00000
    436       8.1792      0.00000
    437       8.1899      0.00000
    438       8.4188      0.00000
    439       8.4401      0.00000
    440       8.4497      0.00000
    441       8.4680      0.00000
    442       8.4811      0.00000
    443       8.5220      0.00000
    444       8.5513      0.00000
    445       8.5547      0.00000
    446       8.6023      0.00000
    447       8.6328      0.00000
    448       8.6513      0.00000
    449       8.6650      0.00000
    450       8.7617      0.00000
    451       8.7741      0.00000
    452       8.7913      0.00000
    453       8.8258      0.00000
    454       8.8490      0.00000
    455       8.8716      0.00000
    456       8.8737      0.00000
    457       8.8925      0.00000
    458       8.9050      0.00000
    459       8.9222      0.00000
    460       8.9264      0.00000
    461       8.9400      0.00000
    462       8.9738      0.00000
    463       8.9751      0.00000
    464       8.9857      0.00000
    465       9.0255      0.00000
    466       9.0772      0.00000
    467       9.0783      0.00000
    468       9.0933      0.00000
    469       9.1263      0.00000
    470       9.1450      0.00000
    471       9.1466      0.00000
    472       9.1608      0.00000
    473       9.1642      0.00000
    474       9.1762      0.00000
    475       9.2144      0.00000
    476       9.2295      0.00000
    477       9.2325      0.00000
    478       9.2461      0.00000
    479       9.2582      0.00000
    480       9.2752      0.00000
    481       9.3006      0.00000
    482       9.3211      0.00000
    483       9.3260      0.00000
    484       9.3466      0.00000
    485       9.3559      0.00000
    486       9.3582      0.00000
    487       9.3675      0.00000
    488       9.3806      0.00000
    489       9.3906      0.00000
    490       9.4030      0.00000
    491       9.4076      0.00000
    492       9.4121      0.00000
    493       9.4311      0.00000
    494       9.4420      0.00000
    495       9.4427      0.00000
    496       9.4436      0.00000
    497       9.4627      0.00000
    498       9.4691      0.00000
    499       9.4817      0.00000
    500       9.4876      0.00000
    501       9.4887      0.00000
    502       9.4996      0.00000
    503       9.5144      0.00000
    504       9.5487      0.00000
    505       9.5567      0.00000
    506       9.5792      0.00000
    507       9.5830      0.00000
    508       9.6138      0.00000
    509       9.6405      0.00000
    510       9.6520      0.00000
    511       9.6734      0.00000
    512       9.6914      0.00000
    513       9.7064      0.00000
    514       9.7079      0.00000
    515       9.7392      0.00000
    516       9.7513      0.00000
    517       9.7582      0.00000
    518       9.7877      0.00000
    519       9.8124      0.00000
    520       9.8396      0.00000
    521       9.8424      0.00000
    522       9.8703      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
 12.378 -15.076   0.024  -0.065  -0.044  -0.030   0.081   0.055
-15.076  18.383  -0.031   0.082   0.055   0.039  -0.104  -0.070
  0.024  -0.031  -8.570   0.026   0.020  10.312  -0.035  -0.027
 -0.065   0.082   0.026  -8.644  -0.054  -0.035  10.412   0.072
 -0.044   0.055   0.020  -0.054  -8.602  -0.027   0.072  10.355
 -0.030   0.039  10.312  -0.035  -0.027 -12.260   0.047   0.037
  0.081  -0.104  -0.035  10.412   0.072   0.047 -12.394  -0.097
  0.055  -0.070  -0.027   0.072  10.355   0.037  -0.097 -12.317
 total augmentation occupancy for first ion, spin component:           1
  2.916   0.520  -0.090   0.245   0.168  -0.039   0.108   0.073
  0.520   0.138  -0.085   0.230   0.156  -0.021   0.060   0.040
 -0.090  -0.085   2.209  -0.038  -0.044   0.263  -0.037  -0.031
  0.245   0.230  -0.038   2.372   0.111  -0.036   0.374   0.081
  0.168   0.156  -0.044   0.111   2.262  -0.031   0.081   0.308
 -0.039  -0.021   0.263  -0.036  -0.031   0.036  -0.011  -0.009
  0.108   0.060  -0.037   0.374   0.081  -0.011   0.069   0.024
  0.073   0.040  -0.031   0.081   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    0.44: real time    0.44
    STRESS:  cpu time    1.33: real time    1.34
    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  3158.96112  3158.96112  3158.96112
  Ewald  -16832.77199-16853.19434-15857.17943    15.79489    27.77289   -52.83595
  Hartree  5620.89222  5610.57027  6057.73767     7.74054    14.77157   -10.36352
  E(xc)   -4053.13326 -4053.26062 -4048.53836     0.05179     0.01903    -0.26425
  Local   -2049.49195 -2024.32802 -3383.05712   -22.66895   -42.76624    46.16576
  n-local -2180.14677 -2181.00540 -2195.72887    -0.06354     0.41759     0.42627
  augment  1163.91423  1164.36574  1164.15420    -0.01075    -0.01275     1.04478
  Kinetic 15124.98876 15133.83769 15057.90424    -0.28939    -0.44382    16.24740
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total     -46.78765   -44.05356   -45.74654     0.55459    -0.24175     0.42048
  in kB     -45.75238   -43.07879   -44.73431     0.54231    -0.23640     0.41117
  external pressure =      -44.52 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
 -----------------------------------------------------------------------------------------------
   0.861E+02 -.876E+00 0.100E+03   -.104E+03 0.108E+02 -.127E+03   0.178E+02 -.988E+01 0.264E+02   -.117E-02 -.114E-02 0.405E-03
   0.842E+02 -.270E+01 0.916E+02   -.996E+02 0.140E+02 -.119E+03   0.154E+02 -.113E+02 0.276E+02   -.747E-03 0.166E-03 0.341E-03
   0.936E+02 0.571E+01 0.112E+03   -.112E+03 0.332E+01 -.139E+03   0.180E+02 -.903E+01 0.269E+02   -.134E-02 -.116E-02 0.125E-02
   -.936E+02 -.571E+01 -.112E+03   0.112E+03 -.332E+01 0.139E+03   -.180E+02 0.903E+01 -.269E+02   0.133E-02 0.116E-02 -.126E-02
   -.842E+02 0.269E+01 -.916E+02   0.996E+02 -.140E+02 0.119E+03   -.154E+02 0.113E+02 -.276E+02   0.717E-03 -.177E-03 -.389E-03
   -.861E+02 0.897E+00 -.100E+03   0.104E+03 -.108E+02 0.127E+03   -.178E+02 0.988E+01 -.264E+02   0.115E-02 0.114E-02 -.443E-03
   -.443E+02 0.733E+02 0.100E+03   0.439E+02 -.925E+02 -.128E+03   0.386E+00 0.192E+02 0.276E+02   -.133E-02 0.516E-03 -.577E-03
   -.404E+02 0.739E+02 0.930E+02   0.388E+02 -.929E+02 -.121E+03   0.167E+01 0.191E+02 0.277E+02   -.260E-03 0.928E-03 -.433E-03
   -.512E+02 0.773E+02 0.111E+03   0.522E+02 -.972E+02 -.138E+03   -.960E+00 0.198E+02 0.269E+02   -.102E-02 0.151E-03 -.550E-03
   0.512E+02 -.773E+02 -.111E+03   -.522E+02 0.971E+02 0.138E+03   0.962E+00 -.198E+02 -.269E+02   0.104E-02 -.170E-03 0.501E-03
   0.405E+02 -.738E+02 -.930E+02   -.388E+02 0.929E+02 0.121E+03   -.167E+01 -.191E+02 -.277E+02   0.244E-03 -.940E-03 0.398E-03
   0.443E+02 -.733E+02 -.100E+03   -.439E+02 0.925E+02 0.128E+03   -.379E+00 -.192E+02 -.276E+02   0.133E-02 -.539E-03 0.490E-03
   -.427E+02 -.767E+02 0.993E+02   0.600E+02 0.860E+02 -.127E+03   -.173E+02 -.931E+01 0.275E+02   0.546E-03 -.690E-03 -.187E-03
   -.432E+02 -.720E+02 0.929E+02   0.605E+02 0.798E+02 -.121E+03   -.173E+02 -.777E+01 0.278E+02   0.405E-03 -.890E-04 -.406E-03
   -.420E+02 -.845E+02 0.111E+03   0.589E+02 0.949E+02 -.138E+03   -.170E+02 -.104E+02 0.270E+02   0.237E-03 -.346E-03 0.247E-03
   0.420E+02 0.845E+02 -.111E+03   -.589E+02 -.949E+02 0.138E+03   0.170E+02 0.104E+02 -.270E+02   -.224E-03 0.385E-03 -.307E-03
   0.432E+02 0.720E+02 -.929E+02   -.605E+02 -.798E+02 0.121E+03   0.173E+02 0.777E+01 -.278E+02   -.372E-03 0.120E-03 0.339E-03
   0.427E+02 0.767E+02 -.994E+02   -.600E+02 -.860E+02 0.127E+03   0.173E+02 0.931E+01 -.275E+02   -.522E-03 0.714E-03 0.143E-03
   -.862E+02 -.181E+01 0.972E+02   0.102E+03 -.861E+01 -.125E+03   -.161E+02 0.104E+02 0.275E+02   -.113E-02 -.700E-03 -.393E-03
   -.104E+03 -.751E+01 0.106E+03   0.123E+03 -.117E+01 -.133E+03   -.184E+02 0.866E+01 0.266E+02   -.137E-02 -.890E-03 -.465E-03
   -.887E+02 -.425E+01 0.106E+03   0.104E+03 -.621E+01 -.134E+03   -.158E+02 0.105E+02 0.274E+02   -.400E-03 0.647E-03 0.354E-03
   0.887E+02 0.424E+01 -.106E+03   -.104E+03 0.621E+01 0.134E+03   0.158E+02 -.105E+02 -.274E+02   0.389E-03 -.646E-03 -.357E-03
   0.104E+03 0.750E+01 -.106E+03   -.123E+03 0.117E+01 0.133E+03   0.184E+02 -.866E+01 -.266E+02   0.133E-02 0.873E-03 0.597E-03
   0.862E+02 0.182E+01 -.972E+02   -.102E+03 0.860E+01 0.125E+03   0.161E+02 -.104E+02 -.275E+02   0.112E-02 0.690E-03 0.387E-03
   0.442E+02 -.762E+02 0.916E+02   -.429E+02 0.958E+02 -.118E+03   -.137E+01 -.196E+02 0.269E+02   -.715E-03 0.103E-02 0.189E-03
   0.594E+02 -.862E+02 0.105E+03   -.605E+02 0.106E+03 -.132E+03   0.112E+01 -.202E+02 0.267E+02   -.707E-03 0.138E-02 0.339E-03
   0.471E+02 -.788E+02 0.109E+03   -.478E+02 0.989E+02 -.135E+03   0.716E+00 -.201E+02 0.269E+02   -.932E-03 0.852E-03 0.469E-03
   -.471E+02 0.788E+02 -.109E+03   0.478E+02 -.989E+02 0.135E+03   -.711E+00 0.201E+02 -.269E+02   0.938E-03 -.871E-03 -.457E-03
   -.594E+02 0.862E+02 -.105E+03   0.605E+02 -.106E+03 0.132E+03   -.112E+01 0.202E+02 -.267E+02   0.706E-03 -.138E-02 -.216E-03
   -.442E+02 0.762E+02 -.915E+02   0.429E+02 -.958E+02 0.118E+03   0.137E+01 0.196E+02 -.269E+02   0.726E-03 -.106E-02 -.177E-03
   0.440E+02 0.765E+02 0.898E+02   -.615E+02 -.855E+02 -.117E+03   0.175E+02 0.898E+01 0.267E+02   0.285E-03 -.292E-03 -.115E-03
   0.456E+02 0.948E+02 0.105E+03   -.625E+02 -.106E+03 -.132E+03   0.169E+02 0.115E+02 0.265E+02   0.932E-03 -.199E-03 0.313E-03
   0.411E+02 0.808E+02 0.108E+03   -.576E+02 -.917E+02 -.136E+03   0.165E+02 0.109E+02 0.270E+02   -.412E-04 0.864E-05 0.387E-03
   -.411E+02 -.808E+02 -.108E+03   0.576E+02 0.916E+02 0.136E+03   -.165E+02 -.109E+02 -.270E+02   0.258E-04 0.325E-06 -.408E-03
   -.456E+02 -.948E+02 -.105E+03   0.625E+02 0.106E+03 0.132E+03   -.169E+02 -.115E+02 -.265E+02   -.925E-03 0.204E-03 -.176E-03
   -.440E+02 -.765E+02 -.897E+02   0.615E+02 0.855E+02 0.116E+03   -.175E+02 -.898E+01 -.267E+02   -.254E-03 0.304E-03 0.131E-03
   -.605E+02 -.286E+02 -.493E+01   0.858E+02 0.485E+02 0.523E+01   -.253E+02 -.199E+02 -.297E+00   0.329E-03 0.564E-03 0.178E-04
   -.646E+02 -.210E+02 -.740E+01   0.904E+02 0.399E+02 0.707E+01   -.258E+02 -.188E+02 0.334E+00   -.249E-03 0.116E-03 0.119E-03
   -.644E+02 -.282E+02 0.402E+01   0.903E+02 0.479E+02 -.339E+01   -.259E+02 -.196E+02 -.641E+00   -.288E-03 -.922E-04 0.300E-03
   0.644E+02 0.282E+02 -.403E+01   -.903E+02 -.478E+02 0.340E+01   0.259E+02 0.196E+02 0.640E+00   0.129E-03 -.347E-04 -.351E-03
   0.646E+02 0.210E+02 0.739E+01   -.904E+02 -.399E+02 -.707E+01   0.258E+02 0.188E+02 -.333E+00   0.970E-04 -.235E-03 -.462E-04
   0.604E+02 0.286E+02 0.493E+01   -.858E+02 -.485E+02 -.523E+01   0.253E+02 0.199E+02 0.296E+00   -.407E-03 -.649E-03 -.624E-04
   0.558E+02 -.443E+02 -.222E+01   -.856E+02 0.564E+02 0.209E+01   0.298E+02 -.122E+02 0.124E+00   0.396E-03 0.568E-03 -.445E-03
   0.511E+02 -.462E+02 -.747E+01   -.803E+02 0.591E+02 0.712E+01   0.292E+02 -.129E+02 0.352E+00   0.307E-04 0.245E-03 -.920E-03
   0.542E+02 -.396E+02 0.918E+01   -.841E+02 0.523E+02 -.907E+01   0.298E+02 -.126E+02 -.106E+00   0.222E-03 0.567E-03 -.203E-03
   -.542E+02 0.396E+02 -.919E+01   0.840E+02 -.523E+02 0.908E+01   -.298E+02 0.126E+02 0.107E+00   -.957E-05 -.648E-03 0.160E-03
   -.511E+02 0.462E+02 0.746E+01   0.803E+02 -.591E+02 -.710E+01   -.292E+02 0.129E+02 -.352E+00   0.105E-03 -.289E-03 0.991E-03
   -.558E+02 0.443E+02 0.224E+01   0.856E+02 -.564E+02 -.211E+01   -.298E+02 0.122E+02 -.128E+00   -.230E-03 -.622E-03 0.430E-03
   0.606E+01 0.663E+02 -.207E+01   -.249E+01 -.984E+02 0.233E+01   -.357E+01 0.321E+02 -.279E+00   0.194E-03 -.239E-03 0.163E-03
   0.121E+02 0.660E+02 -.505E+01   -.855E+01 -.978E+02 0.446E+01   -.350E+01 0.318E+02 0.580E+00   -.588E-04 0.498E-04 0.464E-03
   0.116E+02 0.688E+02 0.104E+02   -.746E+01 -.101E+03 -.106E+02   -.412E+01 0.319E+02 0.256E+00   0.120E-03 0.191E-04 0.171E-03
   -.116E+02 -.688E+02 -.104E+02   0.746E+01 0.101E+03 0.106E+02   0.412E+01 -.319E+02 -.254E+00   -.173E-03 0.183E-03 -.229E-03
   -.121E+02 -.660E+02 0.504E+01   0.855E+01 0.978E+02 -.446E+01   0.350E+01 -.318E+02 -.578E+00   0.245E-04 0.131E-03 -.400E-03
   -.605E+01 -.663E+02 0.209E+01   0.248E+01 0.984E+02 -.235E+01   0.357E+01 -.321E+02 0.279E+00   -.212E-03 0.422E-03 -.181E-03
   -.886E+02 0.141E+02 0.503E+01   0.117E+03 0.338E+00 -.637E+01   -.287E+02 -.145E+02 0.133E+01   -.338E-03 0.485E-04 -.214E-04
   -.877E+02 0.124E+02 -.125E+02   0.116E+03 0.225E+01 0.142E+02   -.287E+02 -.147E+02 -.177E+01   0.361E-03 0.789E-04 -.665E-03
   -.840E+02 0.112E+02 0.141E+02   0.112E+03 0.382E+01 -.152E+02   -.282E+02 -.150E+02 0.112E+01   -.146E-03 -.246E-03 -.900E-03
   0.840E+02 -.112E+02 -.141E+02   -.112E+03 -.381E+01 0.152E+02   0.282E+02 0.150E+02 -.112E+01   0.201E-03 0.294E-03 0.858E-03
   0.877E+02 -.124E+02 0.125E+02   -.116E+03 -.223E+01 -.142E+02   0.287E+02 0.147E+02 0.177E+01   -.313E-03 -.634E-04 0.730E-03
   0.886E+02 -.141E+02 -.504E+01   -.117E+03 -.333E+00 0.638E+01   0.287E+02 0.145E+02 -.133E+01   0.379E-03 -.294E-04 -.277E-04
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 -----------------------------------------------------------------------------------------------
   0.324E-01 0.257E-02 0.928E-02   -.290E-12 -.125E-12 -.995E-13   -.311E-01 -.318E-02 -.960E-02   0.288E-04 -.432E-05 -.149E-03
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      2.81569      0.69001      0.50478         0.007522     -0.005434      0.000067
      2.95120      0.74612      7.35661        -0.003783     -0.002891      0.005771
      2.81196      0.66814     14.32273        -0.004912     -0.003538     -0.002599
      1.96545      7.60418      6.41195         0.006314      0.003534      0.003414
      1.82640      7.52625     13.37791         0.003345      0.003239     -0.005437
      1.96201      7.58263     20.22975        -0.007572      0.004342      0.000327
      7.50455      2.15001      0.45831         0.001956      0.005121     -0.011353
      7.44109      2.17613      7.36633         0.000574     -0.001284     -0.004864
      7.55609      2.12700     14.31296        -0.005916      0.010427     -0.000953
     -2.77853      6.14550      6.42158         0.005799     -0.011079      0.000521
     -2.66351      6.09640     13.36817        -0.000315      0.001664      0.006266
     -2.72715      6.12241     20.27627        -0.000763     -0.004524      0.011745
      3.95056      5.40772      0.44946         0.002422     -0.006739     -0.018154
      3.94583      5.34444      7.35973         0.000332      0.001814     -0.006521
      3.94232      5.44884     14.29478         0.000098      0.000351     -0.005124
      0.83519      2.82362      6.43972         0.000061     -0.000883      0.006335
      0.83180      2.92793     13.37483        -0.000843     -0.001314      0.006227
      0.82687      2.86464     20.28505        -0.003330      0.006900      0.018308
      1.86463      7.55137      3.90779        -0.010238      0.003683      0.005696
      1.98065      7.62122     10.88345        -0.000538     -0.012089     -0.010431
      1.84716      7.53942     17.72813         0.001304      0.000643      0.000639
      2.93021      0.73292      3.00639        -0.001816     -0.000533      0.000172
      2.79680      0.65119      9.85110         0.001552      0.011553      0.009302
      2.91294      0.72098     16.82688         0.011774     -0.003393     -0.006553
     -2.68341      6.11881      3.92406        -0.009231      0.004053     -0.003272
     -2.78357      6.17185     10.86968        -0.007694     -0.006807      0.009056
     -2.77581      6.18002     17.77276        -0.007267     -0.004794     -0.007429
      7.55319      2.09254      2.96185         0.008266      0.004782      0.007375
      7.56121      2.10055      9.86485         0.008064      0.007933     -0.010037
      7.46097      2.15361     16.81050         0.009676     -0.003360      0.001842
      0.82670      2.88616      3.94007         0.003598     -0.001227     -0.009318
      0.82574      2.74932     10.87930         0.001474     -0.005784      0.001559
      0.83653      2.77366     17.78364        -0.003603      0.000650     -0.008621
      3.94096      5.49862      2.95088         0.003469     -0.000039      0.008461
      3.95186      5.52309      9.85527        -0.002283      0.006126     -0.002519
      3.95081      5.38620     16.79447        -0.003507      0.001060      0.009170
     -0.85459      4.03195      1.73780         0.004320      0.001158      0.002494
     -0.84067      4.02190      8.63070        -0.000687     -0.005380      0.008641
     -0.84833      4.03881     15.57880         0.005331      0.001462     -0.005786
      5.62592      4.23356      5.15577        -0.002511      0.000785      0.005899
      5.61829      4.25057     12.10385         0.001834      0.006243     -0.008417
      5.63198      4.24057     18.99675        -0.002340     -0.000309     -0.002710
      1.70562      5.51149      1.70395        -0.004412     -0.012043     -0.002192
      1.71228      5.53814      8.62604         0.008510     -0.002388     -0.003484
      1.70676      5.50585     15.54797         0.006141     -0.006234      0.000017
      3.07085      2.76654      5.18654        -0.008499      0.006867      0.000301
      3.06531      2.73422     12.10849        -0.009325      0.003107      0.003536
      3.07184      2.76104     19.03067         0.003088      0.012484      0.001338
     -0.88098      6.98634      1.73858         0.000878      0.010882     -0.017603
     -0.87182      6.98354      8.61407         0.001353     -0.001976     -0.005651
     -0.85473      6.99557     15.55855        -0.002936      0.008567      0.008512
      5.63234      1.27692      5.17602         0.004135     -0.010927     -0.008339
      5.64943      1.28891     12.12046        -0.001380      0.001049      0.006404
      5.65845      1.28611     18.99597        -0.000768     -0.011978      0.017260
      5.03246      1.01054      1.66888        -0.002235      0.004004     -0.009741
      5.03100      1.01527      8.72218        -0.006288     -0.002491     -0.010093
      5.01330      1.04228     15.50140         0.010015      0.002258     -0.002469
     -0.23575      7.23024      5.23310        -0.009957     -0.002303      0.002629
     -0.25348      7.25716     12.01239         0.006828      0.002691      0.010616
     -0.25495      7.26191     19.06582         0.001741     -0.004802      0.010261
      6.14491      3.80498      1.76427         0.006969     -0.002095      0.009971
      6.15167      3.84911      8.70880        -0.010011      0.004403      0.013208
      6.14629      3.84207     15.51548         0.001747     -0.003023     -0.002565
     -1.36868      4.43048      5.21913         0.000329      0.001442      0.002618
     -1.37405      4.42332     12.02575         0.009819     -0.003638     -0.012685
     -1.36748      4.46749     18.97021        -0.005368      0.002002     -0.010065
      3.17848      3.41259      1.75611        -0.019783      0.021058     -0.002953
      3.14532      3.40809      8.72854        -0.007015     -0.000931     -0.000730
      3.15406      3.38945     15.51750        -0.013323      0.003678      0.001187
      1.62349      4.88292      5.21696         0.013516     -0.003083     -0.000922
      1.63229      4.86433     12.00607         0.006569      0.001496      0.000260
      1.59884      4.85979     18.97846         0.019359     -0.020369      0.002443
      0.05684      0.00529      1.61045        -0.002753     -0.004829      0.004999
      0.00074      0.00272      8.26589        -0.000244     -0.001423      0.000222
     -4.79062      8.26778     15.79494        -0.002823     -0.001735      0.003876
      0.01593      0.00464      4.93965         0.002687      0.001763     -0.002741
     -4.77534      8.26972     12.46861         0.000027      0.001316     -0.000655
     -0.05569     -0.00536     19.12418         0.003369      0.005005     -0.006495
      1.20773      2.13643      1.77868         0.003181      0.002105      0.001153
      1.18746      2.04217      8.65059        -0.000219      0.003351     -0.001260
      1.18360      2.07139     15.54686         0.005624      0.001611      0.001746
      3.59390      6.20100      5.18770        -0.005301     -0.001974     -0.002107
      3.59009      6.23027     12.08396         0.000482     -0.003381      0.001125
      3.56969      6.13569     18.95579        -0.002537     -0.002095     -0.001025
      7.19008     -0.01006      1.72246         0.001085      0.001113      0.009247
      7.19205      0.00324      8.64678         0.003379     -0.001049      0.000434
      7.14243      0.00523     15.53935         0.002584     -0.002203     -0.003979
      2.41114     -0.00518      5.19520        -0.002141      0.002111      0.004076
     -2.41452      8.26919     12.08779        -0.003407      0.001645     -0.000391
      2.36335      0.01005     19.01225        -0.001394     -0.000737     -0.008998
     -3.56082      6.15053      1.76183         0.004740     -0.001801      0.005132
      5.95522      6.22874      8.64458        -0.003455     -0.004484     -0.000909
     -3.58026      6.20376     15.53739         0.000044     -0.001756     -0.001341
     -1.19438      2.06870      5.19717        -0.000202      0.002030      0.001322
     -1.17764      2.04374     12.08998         0.003315      0.004242      0.000803
     -1.21394      2.12204     18.97267        -0.004916      0.001285     -0.004698
      0.00376      5.50053      6.92779        -0.006732     -0.005228      0.000249
      0.00311      5.51038     13.81190        -0.006156     -0.003555     -0.000612
     -0.01743      5.50352      0.01229        -0.009441     -0.001270     -0.003583
      4.77448      2.76206      6.92266         0.006391      0.003509      0.000607
      4.77389      2.77196     13.80679         0.006631      0.005493     -0.000971
      4.79479      2.76883     20.72227         0.009704      0.001364      0.004251
      4.76041      2.70749      3.47067         0.006885      0.001627      0.005290
      4.78606      2.75466     10.40396        -0.003310      0.001341     -0.001337
      4.77225      2.74619     17.27366         0.006991     -0.006670     -0.006356
      0.00520      5.52622      3.46087        -0.006734      0.006949      0.006794
     -0.00845      5.51779     10.33061         0.003299     -0.001163      0.001230
      0.01712      5.56504     17.26392        -0.006770     -0.001326     -0.005860
      3.66975      0.24715      1.72640        -0.016703     -0.002172      0.021479
      3.67459      0.24467      8.63602         0.009478      0.009720      0.004285
      3.66588      0.25195     15.55143        -0.020101      0.000140      0.016014
      1.11175      8.02048      5.18319         0.015740      0.001882     -0.016405
      1.10294      8.02773     12.09855        -0.009921     -0.008188     -0.004351
      1.10774      8.02527     19.00821         0.017638      0.004481     -0.023564
      7.50757      3.03894      1.73109        -0.012831     -0.000214     -0.010391
      7.49677      3.05788      8.64275         0.010204      0.000772     -0.006019
      7.50072      3.06349     15.55144        -0.007872     -0.000075      0.010122
     -2.72307      5.20897      5.18310         0.002724     -0.000711     -0.008192
     -2.71912      5.21464     12.09181        -0.012158     -0.004620      0.005309
     -2.73007      5.23356     19.00347         0.007298     -0.001035      0.009408
      3.16060      4.97610      1.71422         0.011408     -0.015001      0.007405
      3.15554      4.96813      8.64217        -0.000960      0.002626      0.000570
      3.15173      4.95135     15.53584         0.011377      0.007265     -0.004891
      1.62581      3.32104      5.19868        -0.009722     -0.007967      0.003479
      1.62204      3.30431     12.09236         0.002540     -0.005013      0.001117
      1.61677      3.29630     19.02029        -0.008973      0.013148     -0.005699
      0.04226      0.01000      3.95995         0.001718     -0.001240      0.000642
     -4.77145      8.26867     13.44670        -0.004785      0.000459      0.000207
      9.10452     -0.03356     20.01967         0.000776     -0.005014      0.008508
      0.44727      0.03343      0.71426        -0.001356      0.004919     -0.007162
      9.54908      0.00370      7.28778         0.004648     -0.000369      0.000405
     -4.81704      8.26244     16.77466        -0.001680      0.001194     -0.001773
 -----------------------------------------------------------------------------------
    total drift:                                0.001357     -0.000616     -0.000463


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -934.62855383 eV

  energy  without entropy=     -934.62855383  energy(sigma->0) =     -934.62855383
 
 d Force = 0.2950064E-03[ 0.187E-03, 0.403E-03]  d Energy = 0.3049231E-03-0.992E-05
 d Force = 0.6096315E-01[ 0.611E-01, 0.608E-01]  d Ewald  = 0.6096523E-01-0.207E-05


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.04: real time    0.04


--------------------------------------------------------------------------------------------------------


 stress matrix after NEB project (eV)
    -46.78765      0.55459      0.42048
      0.55459    -44.05356     -0.24175
      0.42048     -0.24175    -45.74654
  FORCES: max atom, RMS     0.029773    0.011543
  FORCE total and by dimension    0.132619    0.023564
  Stress total and by dimension   78.890001   46.787645


--------------------------------------------------------------------------------------------------------


    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   :      61322.65 KBytes
  max/ min on nodes  :       5746.48       4785.55

    ORTHCH:  cpu time    0.24: real time    0.24
     LOOP+:  cpu time   12.46: real time   12.52


----------------------------------------- Iteration   65(   1)  ---------------------------------------


    POTLOK:  cpu time    0.03: real time    0.03
    SETDIJ:  cpu time    0.01: real time    0.01
     EDDAV:  cpu time    1.74: real time    1.75
       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    1.83: real time    1.83

 eigenvalue-minimisations  :  4176
 total energy-change (2. order) : 0.4463374E-02  (-0.2067607E+00)
 number of electron     864.0000006 magnetization 
 augmentation part      122.8599189 magnetization 

 Broyden mixing:
  rms(total) = 0.27790E-01    rms(broyden)= 0.27640E-01
  rms(prec ) = 0.28377E-01
  weight for this iteration     100.00

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      3158.96111844
  Ewald energy   TEWEN  =    -49542.79946180
  -Hartree energ DENC   =    -17289.12075498
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      3631.57809049
  PAW double counting   =    101744.56324053  -101740.81066530
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -8039.68194170
  atomic energy  EATOM  =     67142.68628395
  ---------------------------------------------------
  free energy    TOTEN  =      -934.62409038 eV

  energy without entropy =     -934.62409038  energy(sigma->0) =     -934.62409038


--------------------------------------------------------------------------------------------------------




----------------------------------------- Iteration   65(   2)  ---------------------------------------


    POTLOK:  cpu time    0.03: real time    0.03
    SETDIJ:  cpu time    0.01: real time    0.01
    EDDIAG:  cpu time    0.34: real time    0.34
  RMM-DIIS:  cpu time    0.73: real time    0.73
    ORTHCH:  cpu time    0.12: real time    0.12
       DOS:  cpu time    0.00: real time    0.00
    CHARGE:  cpu time    0.04: real time    0.04
    MIXING:  cpu time    0.00: real time    0.00
    --------------------------------------------
      LOOP:  cpu time    1.27: real time    1.28

 eigenvalue-minimisations  :  4176
 total energy-change (2. order) :-0.4868718E-02  (-0.5493793E-02)
 number of electron     864.0000006 magnetization 
 augmentation part      122.8599987 magnetization 

 Broyden mixing:
  rms(total) = 0.11780E-01    rms(broyden)= 0.11733E-01
  rms(prec ) = 0.12355E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.9570
  0.9570

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      3158.96111844
  Ewald energy   TEWEN  =    -49542.79946180
  -Hartree energ DENC   =    -17289.09138732
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      3631.57551485
  PAW double counting   =    101741.05867347  -101737.30802643
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -8039.71167427
  atomic energy  EATOM  =     67142.68628395
  ---------------------------------------------------
  free energy    TOTEN  =      -934.62895910 eV

  energy without entropy =     -934.62895910  energy(sigma->0) =     -934.62895910


--------------------------------------------------------------------------------------------------------




----------------------------------------- Iteration   65(   3)  ---------------------------------------


    POTLOK:  cpu time    0.03: real time    0.03
    SETDIJ:  cpu time    0.01: real time    0.01
    EDDIAG:  cpu time    0.34: real time    0.34
  RMM-DIIS:  cpu time    0.92: real time    0.93
    ORTHCH:  cpu time    0.12: real time    0.12
       DOS:  cpu time    0.00: real time    0.00
    CHARGE:  cpu time    0.04: real time    0.04
    MIXING:  cpu time    0.00: real time    0.00
    --------------------------------------------
      LOOP:  cpu time    1.47: real time    1.48

 eigenvalue-minimisations  :  5107
 total energy-change (2. order) : 0.3534494E-03  (-0.1742320E-03)
 number of electron     864.0000006 magnetization 
 augmentation part      122.8598050 magnetization 

 Broyden mixing:
  rms(total) = 0.74896E-02    rms(broyden)= 0.74833E-02
  rms(prec ) = 0.78943E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.6566
  1.0539  2.2592

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      3158.96111844
  Ewald energy   TEWEN  =    -49542.79946180
  -Hartree energ DENC   =    -17289.10890927
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      3631.57663787
  PAW double counting   =    101739.83948866  -101736.08887924
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -8039.69488426
  atomic energy  EATOM  =     67142.68628395
  ---------------------------------------------------
  free energy    TOTEN  =      -934.62860565 eV

  energy without entropy =     -934.62860565  energy(sigma->0) =     -934.62860565


--------------------------------------------------------------------------------------------------------




----------------------------------------- Iteration   65(   4)  ---------------------------------------


    POTLOK:  cpu time    0.03: real time    0.03
    SETDIJ:  cpu time    0.01: real time    0.01
    EDDIAG:  cpu time    0.34: real time    0.34
  RMM-DIIS:  cpu time    0.79: real time    0.79
    ORTHCH:  cpu time    0.12: real time    0.12
       DOS:  cpu time    0.00: real time    0.00
    CHARGE:  cpu time    0.04: real time    0.04
    MIXING:  cpu time    0.00: real time    0.00
    --------------------------------------------
      LOOP:  cpu time    1.33: real time    1.34

 eigenvalue-minimisations  :  4466
 total energy-change (2. order) : 0.9243916E-04  (-0.8740895E-04)
 number of electron     864.0000006 magnetization 
 augmentation part      122.8595143 magnetization 

 Broyden mixing:
  rms(total) = 0.22482E-02    rms(broyden)= 0.22455E-02
  rms(prec ) = 0.23719E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.3454
  2.2586  0.8887  0.8887

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      3158.96111844
  Ewald energy   TEWEN  =    -49542.79946180
  -Hartree energ DENC   =    -17289.14051132
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      3631.57871488
  PAW double counting   =    101737.98322803  -101734.23110617
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -8039.66677922
  atomic energy  EATOM  =     67142.68628395
  ---------------------------------------------------
  free energy    TOTEN  =      -934.62851321 eV

  energy without entropy =     -934.62851321  energy(sigma->0) =     -934.62851321


--------------------------------------------------------------------------------------------------------




----------------------------------------- Iteration   65(   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    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    0.05: real time    0.05
    MIXING:  cpu time    0.00: real time    0.00
    --------------------------------------------
      LOOP:  cpu time    1.76: real time    1.76

 eigenvalue-minimisations  :  6903
 total energy-change (2. order) : 0.1289291E-04  (-0.7533829E-05)
 number of electron     864.0000006 magnetization 
 augmentation part      122.8594724 magnetization 

 Broyden mixing:
  rms(total) = 0.13317E-02    rms(broyden)= 0.13315E-02
  rms(prec ) = 0.13975E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.4385
  2.2512  0.8686  1.3172  1.3172

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      3158.96111844
  Ewald energy   TEWEN  =    -49542.79946180
  -Hartree energ DENC   =    -17289.13587500
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      3631.57836390
  PAW double counting   =    101737.84823002  -101734.09566378
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -8039.67149604
  atomic energy  EATOM  =     67142.68628395
  ---------------------------------------------------
  free energy    TOTEN  =      -934.62850032 eV

  energy without entropy =     -934.62850032  energy(sigma->0) =     -934.62850032


--------------------------------------------------------------------------------------------------------




----------------------------------------- Iteration   65(   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    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    0.05: real time    0.05
    MIXING:  cpu time    0.00: real time    0.00
    --------------------------------------------
      LOOP:  cpu time    1.66: real time    1.67

 eigenvalue-minimisations  :  6188
 total energy-change (2. order) :-0.1168795E-05  (-0.5343310E-05)
 number of electron     864.0000006 magnetization 
 augmentation part      122.8595115 magnetization 

 Broyden mixing:
  rms(total) = 0.61826E-03    rms(broyden)= 0.61743E-03
  rms(prec ) = 0.65860E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.4224
  2.4323  1.0347  1.0347  1.3053  1.3053

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      3158.96111844
  Ewald energy   TEWEN  =    -49542.79946180
  -Hartree energ DENC   =    -17289.13188456
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      3631.57802425
  PAW double counting   =    101737.59414244  -101733.84043839
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -8039.67628581
  atomic energy  EATOM  =     67142.68628395
  ---------------------------------------------------
  free energy    TOTEN  =      -934.62850149 eV

  energy without entropy =     -934.62850149  energy(sigma->0) =     -934.62850149


--------------------------------------------------------------------------------------------------------




----------------------------------------- Iteration   65(   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    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    0.05: real time    0.04
    MIXING:  cpu time    0.00: real time    0.00
    --------------------------------------------
      LOOP:  cpu time    1.57: real time    1.58

 eigenvalue-minimisations  :  5671
 total energy-change (2. order) :-0.3225432E-06  (-0.1796240E-05)
 number of electron     864.0000006 magnetization 
 augmentation part      122.8594622 magnetization 

 Broyden mixing:
  rms(total) = 0.40461E-03    rms(broyden)= 0.40442E-03
  rms(prec ) = 0.42620E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.4582
  2.6669  2.0751  1.0234  1.0234  1.0133  0.9474

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      3158.96111844
  Ewald energy   TEWEN  =    -49542.79946180
  -Hartree energ DENC   =    -17289.13596788
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      3631.57831749
  PAW double counting   =    101737.62194591  -101733.86803287
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -8039.67270505
  atomic energy  EATOM  =     67142.68628395
  ---------------------------------------------------
  free energy    TOTEN  =      -934.62850181 eV

  energy without entropy =     -934.62850181  energy(sigma->0) =     -934.62850181


--------------------------------------------------------------------------------------------------------




----------------------------------------- Iteration   65(   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    0.66: real time    0.66
    ORTHCH:  cpu time    0.12: real time    0.12
       DOS:  cpu time    0.00: real time    0.00
    --------------------------------------------
      LOOP:  cpu time    1.16: real time    1.16

 eigenvalue-minimisations  :  3365
 total energy-change (2. order) :-0.1024891E-06  (-0.4823767E-06)
 number of electron     864.0000006 magnetization 
 augmentation part      122.8594622 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      3158.96111844
  Ewald energy   TEWEN  =    -49542.79946180
  -Hartree energ DENC   =    -17289.13619085
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      3631.57831154
  PAW double counting   =    101737.59405333  -101733.83941644
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -8039.67320007
  atomic energy  EATOM  =     67142.68628395
  ---------------------------------------------------
  free energy    TOTEN  =      -934.62850192 eV

  energy without entropy =     -934.62850192  energy(sigma->0) =     -934.62850192


--------------------------------------------------------------------------------------------------------




 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 -71.5129       2 -71.4701       3 -71.4793       4 -71.4800       5 -71.4726
       6 -71.5147       7 -71.5074       8 -71.4601       9 -71.4879      10 -71.4879
      11 -71.4627      12 -71.5090      13 -71.4980      14 -71.4501      15 -71.5047
      16 -71.5052      17 -71.4519      18 -71.4995      19 -71.4586      20 -71.4869
      21 -71.5035      22 -71.5018      23 -71.4859      24 -71.4574      25 -71.4863
      26 -71.4903      27 -71.5419      28 -71.5405      29 -71.4890      30 -71.4855
      31 -71.5096      32 -71.4819      33 -71.5164      34 -71.5142      35 -71.4810
      36 -71.5090      37 -71.7604      38 -71.7316      39 -71.6908      40 -71.6859
      41 -71.7280      42 -71.7569      43 -71.7455      44 -71.7305      45 -71.7139
      46 -71.7092      47 -71.7270      48 -71.7425      49 -71.7137      50 -71.7317
      51 -71.7071      52 -71.7030      53 -71.7283      54 -71.7105      55 -71.6997
      56 -71.6925      57 -71.6929      58 -71.6934      59 -71.6952      60 -71.7022
      61 -71.7555      62 -71.6891      63 -71.6884      64 -71.6900      65 -71.6915
      66 -71.7585      67 -71.7426      68 -71.6870      69 -71.6977      70 -71.6989
      71 -71.6897      72 -71.7454      73 -71.3175      74 -71.0871      75 -71.1500
      76 -71.1498      77 -71.0878      78 -71.3181      79 -44.6639      80 -44.5852
      81 -44.6214      82 -44.6206      83 -44.5854      84 -44.6642      85 -44.7032
      86 -44.5964      87 -44.6065      88 -44.6053      89 -44.5967      90 -44.7035
      91 -44.6166      92 -44.5885      93 -44.6358      94 -44.6349      95 -44.5886
      96 -44.6168      97 -44.7921      98 -44.9481      99 -44.8871     100 -44.9439
     101 -44.7895     102 -44.8837     103 -44.8369     104 -44.8599     105 -44.8977
     106 -44.9001     107 -44.8634     108 -44.8410     109 -86.5578     110 -86.5413
     111 -86.5308     112 -86.5304     113 -86.5420     114 -86.5585     115 -86.5875
     116 -86.5382     117 -86.5341     118 -86.5335     119 -86.5389     120 -86.5879
     121 -86.5711     122 -86.5363     123 -86.5492     124 -86.5486     125 -86.5366
     126 -86.5720     127 -35.8044     128 -35.7670     129 -36.2040     130 -36.2043
     131 -35.7672     132 -35.8055
 
 
 
 E-fermi :   2.0560     XC(G=0): -10.0062     alpha+bet :-11.5698


 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -36.0549      2.00000
      2     -36.0509      2.00000
      3     -36.0168      2.00000
      4     -36.0142      2.00000
      5     -36.0003      2.00000
      6     -35.9972      2.00000
      7     -35.9847      2.00000
      8     -35.9813      2.00000
      9     -35.9587      2.00000
     10     -35.9546      2.00000
     11     -35.9144      2.00000
     12     -35.9118      2.00000
     13     -35.8226      2.00000
     14     -35.8223      2.00000
     15     -35.7919      2.00000
     16     -35.7917      2.00000
     17     -35.7583      2.00000
     18     -35.7575      2.00000
     19     -35.7469      2.00000
     20     -35.7466      2.00000
     21     -35.7438      2.00000
     22     -35.7431      2.00000
     23     -35.7314      2.00000
     24     -35.7302      2.00000
     25     -35.7202      2.00000
     26     -35.7192      2.00000
     27     -35.7120      2.00000
     28     -35.7118      2.00000
     29     -35.7092      2.00000
     30     -35.7082      2.00000
     31     -18.3226      2.00000
     32     -18.3002      2.00000
     33     -18.2940      2.00000
     34     -18.2856      2.00000
     35     -18.2719      2.00000
     36     -18.2587      2.00000
     37     -18.2530      2.00000
     38     -18.2452      2.00000
     39     -18.2442      2.00000
     40     -18.2218      2.00000
     41     -18.2214      2.00000
     42     -18.1710      2.00000
     43     -18.1682      2.00000
     44     -18.1545      2.00000
     45     -18.1517      2.00000
     46     -18.1473      2.00000
     47     -18.0711      2.00000
     48     -18.0627      2.00000
     49     -17.5642      2.00000
     50     -17.4520      2.00000
     51     -17.4427      2.00000
     52     -17.3011      2.00000
     53     -17.2967      2.00000
     54     -17.2715      2.00000
     55     -17.2453      2.00000
     56     -17.2440      2.00000
     57     -17.2337      2.00000
     58     -17.2325      2.00000
     59     -17.2271      2.00000
     60     -17.2265      2.00000
     61     -17.2111      2.00000
     62     -17.1847      2.00000
     63     -17.1837      2.00000
     64     -17.1801      2.00000
     65     -17.1797      2.00000
     66     -17.1734      2.00000
     67     -17.1611      2.00000
     68     -17.1475      2.00000
     69     -17.1304      2.00000
     70     -17.1117      2.00000
     71     -17.1068      2.00000
     72     -17.1050      2.00000
     73     -17.0874      2.00000
     74     -17.0855      2.00000
     75     -17.0815      2.00000
     76     -17.0762      2.00000
     77     -17.0747      2.00000
     78     -17.0716      2.00000
     79     -17.0695      2.00000
     80     -17.0541      2.00000
     81     -17.0521      2.00000
     82     -17.0451      2.00000
     83     -17.0441      2.00000
     84     -17.0389      2.00000
     85     -17.0379      2.00000
     86     -17.0286      2.00000
     87     -17.0278      2.00000
     88     -17.0039      2.00000
     89     -16.9921      2.00000
     90     -16.9623      2.00000
     91     -16.9611      2.00000
     92     -16.9508      2.00000
     93     -16.9348      2.00000
     94     -16.9313      2.00000
     95     -16.9242      2.00000
     96     -16.9236      2.00000
     97     -16.9123      2.00000
     98     -16.8959      2.00000
     99     -16.8910      2.00000
    100     -16.8898      2.00000
    101     -16.8872      2.00000
    102     -16.8820      2.00000
    103     -16.8803      2.00000
    104     -16.8765      2.00000
    105     -16.8723      2.00000
    106     -16.8660      2.00000
    107     -16.8636      2.00000
    108     -16.8620      2.00000
    109     -16.8576      2.00000
    110     -16.8508      2.00000
    111     -16.8493      2.00000
    112     -16.8456      2.00000
    113     -16.8414      2.00000
    114     -16.8385      2.00000
    115     -16.8352      2.00000
    116     -16.8043      2.00000
    117     -16.8011      2.00000
    118     -16.7912      2.00000
    119     -16.7809      2.00000
    120     -16.7746      2.00000
    121     -16.7698      2.00000
    122     -16.7376      2.00000
    123     -16.7304      2.00000
    124     -16.6992      2.00000
    125     -16.6970      2.00000
    126     -16.6953      2.00000
    127     -16.6882      2.00000
    128     -16.6836      2.00000
    129     -16.6804      2.00000
    130     -16.6747      2.00000
    131     -16.6438      2.00000
    132     -16.6427      2.00000
    133     -16.6397      2.00000
    134     -16.6313      2.00000
    135     -16.6143      2.00000
    136     -16.6107      2.00000
    137     -16.5940      2.00000
    138     -16.5908      2.00000
    139     -15.5872      2.00000
    140     -15.4465      2.00000
    141     -15.4426      2.00000
    142     -15.4348      2.00000
    143     -15.4232      2.00000
    144     -15.3889      2.00000
    145     -15.3840      2.00000
    146     -15.3808      2.00000
    147     -15.3718      2.00000
    148     -15.3593      2.00000
    149     -15.3513      2.00000
    150     -15.3490      2.00000
    151     -15.3235      2.00000
    152     -15.3171      2.00000
    153     -15.3151      2.00000
    154     -15.3038      2.00000
    155     -15.2508      2.00000
    156     -15.2460      2.00000
    157     -15.2381      2.00000
    158     -15.2335      2.00000
    159     -15.2305      2.00000
    160     -15.2235      2.00000
    161     -15.2216      2.00000
    162     -15.2054      2.00000
    163     -15.2037      2.00000
    164     -15.1917      2.00000
    165     -15.1891      2.00000
    166     -15.1872      2.00000
    167     -15.1817      2.00000
    168     -15.1773      2.00000
    169     -15.1697      2.00000
    170     -15.1682      2.00000
    171     -15.1671      2.00000
    172     -15.1620      2.00000
    173     -15.1449      2.00000
    174     -15.1393      2.00000
    175     -15.1086      2.00000
    176     -15.0991      2.00000
    177     -15.0939      2.00000
    178     -15.0868      2.00000
    179     -15.0828      2.00000
    180     -15.0820      2.00000
    181     -15.0792      2.00000
    182     -15.0561      2.00000
    183     -15.0532      2.00000
    184     -15.0414      2.00000
    185     -15.0388      2.00000
    186     -15.0348      2.00000
    187     -15.0298      2.00000
    188     -15.0157      2.00000
    189     -15.0108      2.00000
    190     -14.9644      2.00000
    191     -14.9487      2.00000
    192     -14.9478      2.00000
    193     -14.9304      2.00000
    194     -14.8046      2.00000
    195     -14.7450      2.00000
    196     -14.7216      2.00000
    197     -14.6544      2.00000
    198     -14.6409      2.00000
    199      -5.3286      2.00000
    200      -5.1842      2.00000
    201      -5.1758      2.00000
    202      -5.0023      2.00000
    203      -4.9973      2.00000
    204      -4.9358      2.00000
    205      -4.9251      2.00000
    206      -4.9144      2.00000
    207      -4.9063      2.00000
    208      -4.9059      2.00000
    209      -4.8923      2.00000
    210      -4.8559      2.00000
    211      -4.8454      2.00000
    212      -4.8268      2.00000
    213      -4.8191      2.00000
    214      -4.8186      2.00000
    215      -4.8163      2.00000
    216      -4.8124      2.00000
    217      -3.2915      2.00000
    218      -3.1326      2.00000
    219      -3.0827      2.00000
    220      -3.0745      2.00000
    221      -3.0382      2.00000
    222      -3.0205      2.00000
    223      -3.0195      2.00000
    224      -3.0183      2.00000
    225      -3.0025      2.00000
    226      -2.9953      2.00000
    227      -2.9948      2.00000
    228      -2.9795      2.00000
    229      -2.9779      2.00000
    230      -2.9696      2.00000
    231      -2.9630      2.00000
    232      -2.9325      2.00000
    233      -2.9278      2.00000
    234      -2.9256      2.00000
    235      -2.8658      2.00000
    236      -2.8419      2.00000
    237      -2.8158      2.00000
    238      -2.7802      2.00000
    239      -2.7734      2.00000
    240      -2.7531      2.00000
    241      -2.7480      2.00000
    242      -2.7164      2.00000
    243      -2.6936      2.00000
    244      -2.6602      2.00000
    245      -2.6524      2.00000
    246      -2.6394      2.00000
    247      -2.6387      2.00000
    248      -2.6322      2.00000
    249      -2.6063      2.00000
    250      -2.6010      2.00000
    251      -2.5733      2.00000
    252      -2.5583      2.00000
    253      -2.5525      2.00000
    254      -2.5489      2.00000
    255      -2.5444      2.00000
    256      -2.5410      2.00000
    257      -2.4889      2.00000
    258      -2.4797      2.00000
    259      -2.4715      2.00000
    260      -2.4646      2.00000
    261      -2.4593      2.00000
    262      -2.4501      2.00000
    263      -2.4431      2.00000
    264      -2.4383      2.00000
    265      -2.4196      2.00000
    266      -2.4172      2.00000
    267      -2.4127      2.00000
    268      -2.4105      2.00000
    269      -2.4007      2.00000
    270      -2.3564      2.00000
    271      -2.3382      2.00000
    272      -2.3179      2.00000
    273      -2.3133      2.00000
    274      -2.1539      2.00000
    275      -1.8712      2.00000
    276      -1.7608      2.00000
    277      -1.1071      2.00000
    278      -1.0887      2.00000
    279      -1.0840      2.00000
    280      -1.0625      2.00000
    281      -1.0424      2.00000
    282      -1.0077      2.00000
    283      -0.8875      2.00000
    284      -0.8699      2.00000
    285      -0.8684      2.00000
    286      -0.8609      2.00000
    287      -0.7928      2.00000
    288      -0.7857      2.00000
    289      -0.7416      2.00000
    290      -0.7391      2.00000
    291      -0.7175      2.00000
    292      -0.6943      2.00000
    293      -0.6843      2.00000
    294      -0.6793      2.00000
    295      -0.6741      2.00000
    296      -0.6681      2.00000
    297      -0.6602      2.00000
    298      -0.6138      2.00000
    299      -0.5283      2.00000
    300      -0.5179      2.00000
    301      -0.5108      2.00000
    302      -0.5081      2.00000
    303      -0.5041      2.00000
    304      -0.4974      2.00000
    305      -0.4892      2.00000
    306      -0.4671      2.00000
    307      -0.4633      2.00000
    308      -0.4613      2.00000
    309      -0.4594      2.00000
    310      -0.4498      2.00000
    311      -0.4346      2.00000
    312      -0.4042      2.00000
    313      -0.3989      2.00000
    314      -0.3852      2.00000
    315      -0.3689      2.00000
    316      -0.3526      2.00000
    317      -0.3523      2.00000
    318      -0.3488      2.00000
    319      -0.3453      2.00000
    320      -0.3319      2.00000
    321      -0.3172      2.00000
    322      -0.3115      2.00000
    323      -0.3012      2.00000
    324      -0.2759      2.00000
    325      -0.2644      2.00000
    326      -0.2644      2.00000
    327      -0.2576      2.00000
    328      -0.2448      2.00000
    329      -0.0644      2.00000
    330      -0.0531      2.00000
    331       0.0123      2.00000
    332       0.0190      2.00000
    333       0.0397      2.00000
    334       0.0461      2.00000
    335       0.0467      2.00000
    336       0.0502      2.00000
    337       0.0514      2.00000
    338       0.0937      2.00000
    339       0.1036      2.00000
    340       0.1217      2.00000
    341       0.1226      2.00000
    342       0.1294      2.00000
    343       0.1423      2.00000
    344       0.1787      2.00000
    345       0.1789      2.00000
    346       0.1797      2.00000
    347       0.1953      2.00000
    348       0.2000      2.00000
    349       0.2014      2.00000
    350       0.2035      2.00000
    351       0.2330      2.00000
    352       0.2375      2.00000
    353       0.2554      2.00000
    354       0.2702      2.00000
    355       0.2726      2.00000
    356       0.2815      2.00000
    357       0.2855      2.00000
    358       0.3075      2.00000
    359       0.3762      2.00000
    360       0.3906      2.00000
    361       0.3992      2.00000
    362       0.4079      2.00000
    363       0.4208      2.00000
    364       0.4640      2.00000
    365       0.4696      2.00000
    366       0.6845      2.00000
    367       0.8680      2.00000
    368       0.8780      2.00000
    369       0.9189      2.00000
    370       0.9359      2.00000
    371       0.9528      2.00000
    372       0.9663      2.00000
    373       0.9719      2.00000
    374       0.9754      2.00000
    375       0.9888      2.00000
    376       0.9954      2.00000
    377       1.0220      2.00000
    378       1.0330      2.00000
    379       1.0633      2.00000
    380       1.1173      2.00000
    381       1.1380      2.00000
    382       1.1880      2.00000
    383       1.1930      2.00000
    384       1.2077      2.00000
    385       1.2372      2.00000
    386       1.2456      2.00000
    387       1.2498      2.00000
    388       1.2535      2.00000
    389       1.2569      2.00000
    390       1.2610      2.00000
    391       1.2653      2.00000
    392       1.2702      2.00000
    393       1.2962      2.00000
    394       1.3043      2.00000
    395       1.3104      2.00000
    396       1.3120      2.00000
    397       1.3137      2.00000
    398       1.3378      2.00000
    399       1.3580      2.00000
    400       1.3780      2.00000
    401       1.3877      2.00000
    402       1.3932      2.00000
    403       1.3987      2.00000
    404       1.4224      2.00000
    405       1.4275      2.00000
    406       1.4471      2.00000
    407       1.4533      2.00000
    408       1.4775      2.00000
    409       1.4934      2.00000
    410       1.5236      2.00000
    411       1.5361      2.00000
    412       1.5442      2.00000
    413       1.5668      2.00000
    414       1.5764      2.00000
    415       1.6240      2.00000
    416       1.6284      2.00000
    417       1.6501      2.00000
    418       1.6560      2.00000
    419       1.6619      2.00000
    420       1.6757      2.00000
    421       1.6839      2.00000
    422       1.6933      2.00000
    423       1.6995      2.00000
    424       1.7203      2.00000
    425       1.7243      2.00000
    426       1.7285      2.00000
    427       1.7294      2.00000
    428       1.7431      2.00000
    429       1.7742      2.00000
    430       1.7787      2.00000
    431       1.8045      2.00000
    432       1.8107      2.00000
    433       7.1049      0.00000
    434       7.7301      0.00000
    435       7.7785      0.00000
    436       8.1731      0.00000
    437       8.3920      0.00000
    438       8.4744      0.00000
    439       8.4965      0.00000
    440       8.5065      0.00000
    441       8.5510      0.00000
    442       8.5700      0.00000
    443       8.5762      0.00000
    444       8.5841      0.00000
    445       8.5851      0.00000
    446       8.6346      0.00000
    447       8.6409      0.00000
    448       8.6521      0.00000
    449       8.6826      0.00000
    450       8.7028      0.00000
    451       8.7168      0.00000
    452       8.7187      0.00000
    453       8.7259      0.00000
    454       8.7341      0.00000
    455       8.7448      0.00000
    456       8.7671      0.00000
    457       8.8662      0.00000
    458       8.9289      0.00000
    459       8.9301      0.00000
    460       8.9582      0.00000
    461       9.0188      0.00000
    462       9.0327      0.00000
    463       9.0334      0.00000
    464       9.0458      0.00000
    465       9.0562      0.00000
    466       9.0673      0.00000
    467       9.0681      0.00000
    468       9.0829      0.00000
    469       9.0954      0.00000
    470       9.1365      0.00000
    471       9.1462      0.00000
    472       9.1698      0.00000
    473       9.1810      0.00000
    474       9.2078      0.00000
    475       9.2213      0.00000
    476       9.2403      0.00000
    477       9.2418      0.00000
    478       9.2503      0.00000
    479       9.2504      0.00000
    480       9.2603      0.00000
    481       9.2698      0.00000
    482       9.2740      0.00000
    483       9.2851      0.00000
    484       9.2941      0.00000
    485       9.3093      0.00000
    486       9.3348      0.00000
    487       9.3602      0.00000
    488       9.3729      0.00000
    489       9.3854      0.00000
    490       9.4719      0.00000
    491       9.5020      0.00000
    492       9.5060      0.00000
    493       9.5080      0.00000
    494       9.5173      0.00000
    495       9.5181      0.00000
    496       9.5394      0.00000
    497       9.5418      0.00000
    498       9.5510      0.00000
    499       9.5620      0.00000
    500       9.5641      0.00000
    501       9.5674      0.00000
    502       9.5721      0.00000
    503       9.6016      0.00000
    504       9.6034      0.00000
    505       9.6073      0.00000
    506       9.6357      0.00000
    507       9.6384      0.00000
    508       9.6444      0.00000
    509       9.6504      0.00000
    510       9.6557      0.00000
    511       9.6584      0.00000
    512       9.6860      0.00000
    513       9.6944      0.00000
    514       9.7046      0.00000
    515       9.7227      0.00000
    516       9.7254      0.00000
    517       9.7318      0.00000
    518       9.7627      0.00000
    519       9.7675      0.00000
    520       9.7896      0.00000
    521       9.8172      0.00000
    522       9.8263      0.00000

 k-point     2 :       0.5000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -36.0549      2.00000
      2     -36.0509      2.00000
      3     -36.0168      2.00000
      4     -36.0142      2.00000
      5     -36.0003      2.00000
      6     -35.9972      2.00000
      7     -35.9847      2.00000
      8     -35.9813      2.00000
      9     -35.9587      2.00000
     10     -35.9547      2.00000
     11     -35.9144      2.00000
     12     -35.9118      2.00000
     13     -35.8226      2.00000
     14     -35.8223      2.00000
     15     -35.7919      2.00000
     16     -35.7917      2.00000
     17     -35.7583      2.00000
     18     -35.7575      2.00000
     19     -35.7470      2.00000
     20     -35.7466      2.00000
     21     -35.7438      2.00000
     22     -35.7430      2.00000
     23     -35.7314      2.00000
     24     -35.7302      2.00000
     25     -35.7202      2.00000
     26     -35.7192      2.00000
     27     -35.7119      2.00000
     28     -35.7118      2.00000
     29     -35.7092      2.00000
     30     -35.7082      2.00000
     31     -18.3148      2.00000
     32     -18.3104      2.00000
     33     -18.2910      2.00000
     34     -18.2892      2.00000
     35     -18.2812      2.00000
     36     -18.2766      2.00000
     37     -18.2543      2.00000
     38     -18.2524      2.00000
     39     -18.2328      2.00000
     40     -18.2304      2.00000
     41     -18.2117      2.00000
     42     -18.2083      2.00000
     43     -18.1668      2.00000
     44     -18.1550      2.00000
     45     -18.1235      2.00000
     46     -18.1220      2.00000
     47     -18.1217      2.00000
     48     -18.0255      2.00000
     49     -17.4157      2.00000
     50     -17.3927      2.00000
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    195     -14.7290      2.00000
    196     -14.7157      2.00000
    197     -14.6538      2.00000
    198     -14.6445      2.00000
    199      -5.1939      2.00000
    200      -5.1262      2.00000
    201      -5.0889      2.00000
    202      -5.0736      2.00000
    203      -5.0085      2.00000
    204      -5.0043      2.00000
    205      -4.9958      2.00000
    206      -4.9291      2.00000
    207      -4.9277      2.00000
    208      -4.9238      2.00000
    209      -4.9088      2.00000
    210      -4.9018      2.00000
    211      -4.8629      2.00000
    212      -4.8380      2.00000
    213      -4.8256      2.00000
    214      -4.7943      2.00000
    215      -4.7793      2.00000
    216      -4.7386      2.00000
    217      -3.3165      2.00000
    218      -3.3125      2.00000
    219      -3.2401      2.00000
    220      -3.2258      2.00000
    221      -3.2005      2.00000
    222      -3.1934      2.00000
    223      -3.1805      2.00000
    224      -2.9930      2.00000
    225      -2.9902      2.00000
    226      -2.9807      2.00000
    227      -2.9654      2.00000
    228      -2.9560      2.00000
    229      -2.9493      2.00000
    230      -2.9123      2.00000
    231      -2.8970      2.00000
    232      -2.8927      2.00000
    233      -2.8744      2.00000
    234      -2.8647      2.00000
    235      -2.8532      2.00000
    236      -2.8464      2.00000
    237      -2.8458      2.00000
    238      -2.8213      2.00000
    239      -2.8177      2.00000
    240      -2.8053      2.00000
    241      -2.7910      2.00000
    242      -2.7889      2.00000
    243      -2.7521      2.00000
    244      -2.6730      2.00000
    245      -2.6582      2.00000
    246      -2.6490      2.00000
    247      -2.6325      2.00000
    248      -2.6186      2.00000
    249      -2.6141      2.00000
    250      -2.6094      2.00000
    251      -2.5873      2.00000
    252      -2.5776      2.00000
    253      -2.5614      2.00000
    254      -2.5356      2.00000
    255      -2.4918      2.00000
    256      -2.4769      2.00000
    257      -2.4635      2.00000
    258      -2.4523      2.00000
    259      -2.4481      2.00000
    260      -2.4326      2.00000
    261      -2.4244      2.00000
    262      -2.4181      2.00000
    263      -2.4124      2.00000
    264      -2.3759      2.00000
    265      -2.3750      2.00000
    266      -2.3433      2.00000
    267      -2.3429      2.00000
    268      -2.3333      2.00000
    269      -2.3286      2.00000
    270      -2.3218      2.00000
    271      -2.2795      2.00000
    272      -2.2771      2.00000
    273      -2.2063      2.00000
    274      -2.1465      2.00000
    275      -1.8731      2.00000
    276      -1.7372      2.00000
    277      -1.0623      2.00000
    278      -1.0022      2.00000
    279      -0.9989      2.00000
    280      -0.9790      2.00000
    281      -0.9771      2.00000
    282      -0.9707      2.00000
    283      -0.9531      2.00000
    284      -0.8410      2.00000
    285      -0.8398      2.00000
    286      -0.8169      2.00000
    287      -0.7994      2.00000
    288      -0.7933      2.00000
    289      -0.7777      2.00000
    290      -0.7740      2.00000
    291      -0.7512      2.00000
    292      -0.6873      2.00000
    293      -0.6762      2.00000
    294      -0.6192      2.00000
    295      -0.6137      2.00000
    296      -0.5926      2.00000
    297      -0.5819      2.00000
    298      -0.5774      2.00000
    299      -0.5630      2.00000
    300      -0.5500      2.00000
    301      -0.5471      2.00000
    302      -0.5367      2.00000
    303      -0.5249      2.00000
    304      -0.4896      2.00000
    305      -0.4846      2.00000
    306      -0.4843      2.00000
    307      -0.4738      2.00000
    308      -0.4673      2.00000
    309      -0.4570      2.00000
    310      -0.4534      2.00000
    311      -0.4304      2.00000
    312      -0.4246      2.00000
    313      -0.4149      2.00000
    314      -0.3973      2.00000
    315      -0.3963      2.00000
    316      -0.3490      2.00000
    317      -0.3448      2.00000
    318      -0.3341      2.00000
    319      -0.3189      2.00000
    320      -0.3151      2.00000
    321      -0.3055      2.00000
    322      -0.2948      2.00000
    323      -0.2834      2.00000
    324      -0.2541      2.00000
    325      -0.2491      2.00000
    326      -0.2420      2.00000
    327      -0.2065      2.00000
    328      -0.1981      2.00000
    329      -0.1965      2.00000
    330      -0.1546      2.00000
    331      -0.1037      2.00000
    332      -0.0948      2.00000
    333      -0.0488      2.00000
    334      -0.0466      2.00000
    335      -0.0431      2.00000
    336      -0.0324      2.00000
    337       0.0252      2.00000
    338       0.0481      2.00000
    339       0.0609      2.00000
    340       0.0936      2.00000
    341       0.1127      2.00000
    342       0.1160      2.00000
    343       0.1527      2.00000
    344       0.1531      2.00000
    345       0.1645      2.00000
    346       0.1676      2.00000
    347       0.1720      2.00000
    348       0.1875      2.00000
    349       0.2079      2.00000
    350       0.2214      2.00000
    351       0.2272      2.00000
    352       0.2339      2.00000
    353       0.2714      2.00000
    354       0.3108      2.00000
    355       0.3135      2.00000
    356       0.3370      2.00000
    357       0.3389      2.00000
    358       0.4184      2.00000
    359       0.4367      2.00000
    360       0.4522      2.00000
    361       0.4747      2.00000
    362       0.4958      2.00000
    363       0.5065      2.00000
    364       0.5096      2.00000
    365       0.5204      2.00000
    366       0.5642      2.00000
    367       0.8267      2.00000
    368       0.8712      2.00000
    369       0.9180      2.00000
    370       0.9263      2.00000
    371       0.9397      2.00000
    372       0.9583      2.00000
    373       0.9881      2.00000
    374       1.0318      2.00000
    375       1.0663      2.00000
    376       1.0696      2.00000
    377       1.0939      2.00000
    378       1.1027      2.00000
    379       1.1407      2.00000
    380       1.1468      2.00000
    381       1.1511      2.00000
    382       1.1652      2.00000
    383       1.1794      2.00000
    384       1.1807      2.00000
    385       1.1894      2.00000
    386       1.2143      2.00000
    387       1.2277      2.00000
    388       1.2297      2.00000
    389       1.2414      2.00000
    390       1.2446      2.00000
    391       1.2570      2.00000
    392       1.2672      2.00000
    393       1.2948      2.00000
    394       1.2970      2.00000
    395       1.3111      2.00000
    396       1.3161      2.00000
    397       1.3311      2.00000
    398       1.3467      2.00000
    399       1.3499      2.00000
    400       1.3652      2.00000
    401       1.3752      2.00000
    402       1.3913      2.00000
    403       1.4075      2.00000
    404       1.4144      2.00000
    405       1.4344      2.00000
    406       1.4421      2.00000
    407       1.4733      2.00000
    408       1.4768      2.00000
    409       1.4823      2.00000
    410       1.4832      2.00000
    411       1.5077      2.00000
    412       1.5185      2.00000
    413       1.5476      2.00000
    414       1.5488      2.00000
    415       1.5553      2.00000
    416       1.5667      2.00000
    417       1.5706      2.00000
    418       1.5831      2.00000
    419       1.5972      2.00000
    420       1.6020      2.00000
    421       1.6123      2.00000
    422       1.6342      2.00000
    423       1.6381      2.00000
    424       1.6587      2.00000
    425       1.6684      2.00000
    426       1.7417      2.00000
    427       1.7669      2.00000
    428       1.7828      2.00000
    429       1.7966      2.00000
    430       1.8016      2.00000
    431       1.8073      2.00000
    432       1.8198      2.00000
    433       7.6473      0.00000
    434       8.1104      0.00000
    435       8.1503      0.00000
    436       8.1800      0.00000
    437       8.1909      0.00000
    438       8.4186      0.00000
    439       8.4398      0.00000
    440       8.4500      0.00000
    441       8.4677      0.00000
    442       8.4816      0.00000
    443       8.5217      0.00000
    444       8.5515      0.00000
    445       8.5538      0.00000
    446       8.6030      0.00000
    447       8.6325      0.00000
    448       8.6511      0.00000
    449       8.6653      0.00000
    450       8.7619      0.00000
    451       8.7738      0.00000
    452       8.7911      0.00000
    453       8.8260      0.00000
    454       8.8497      0.00000
    455       8.8719      0.00000
    456       8.8722      0.00000
    457       8.8919      0.00000
    458       8.9050      0.00000
    459       8.9213      0.00000
    460       8.9259      0.00000
    461       8.9410      0.00000
    462       8.9736      0.00000
    463       8.9756      0.00000
    464       8.9860      0.00000
    465       9.0263      0.00000
    466       9.0768      0.00000
    467       9.0785      0.00000
    468       9.0937      0.00000
    469       9.1267      0.00000
    470       9.1455      0.00000
    471       9.1470      0.00000
    472       9.1606      0.00000
    473       9.1632      0.00000
    474       9.1757      0.00000
    475       9.2137      0.00000
    476       9.2290      0.00000
    477       9.2325      0.00000
    478       9.2457      0.00000
    479       9.2581      0.00000
    480       9.2752      0.00000
    481       9.3002      0.00000
    482       9.3211      0.00000
    483       9.3265      0.00000
    484       9.3459      0.00000
    485       9.3559      0.00000
    486       9.3579      0.00000
    487       9.3672      0.00000
    488       9.3794      0.00000
    489       9.3904      0.00000
    490       9.4033      0.00000
    491       9.4084      0.00000
    492       9.4129      0.00000
    493       9.4317      0.00000
    494       9.4421      0.00000
    495       9.4435      0.00000
    496       9.4441      0.00000
    497       9.4626      0.00000
    498       9.4688      0.00000
    499       9.4814      0.00000
    500       9.4877      0.00000
    501       9.4885      0.00000
    502       9.4996      0.00000
    503       9.5148      0.00000
    504       9.5490      0.00000
    505       9.5562      0.00000
    506       9.5795      0.00000
    507       9.5830      0.00000
    508       9.6141      0.00000
    509       9.6408      0.00000
    510       9.6524      0.00000
    511       9.6736      0.00000
    512       9.6905      0.00000
    513       9.7061      0.00000
    514       9.7082      0.00000
    515       9.7394      0.00000
    516       9.7517      0.00000
    517       9.7590      0.00000
    518       9.7879      0.00000
    519       9.8123      0.00000
    520       9.8403      0.00000
    521       9.8434      0.00000
    522       9.8703      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
 12.377 -15.075   0.024  -0.065  -0.044  -0.030   0.081   0.055
-15.075  18.382  -0.031   0.082   0.055   0.039  -0.104  -0.070
  0.024  -0.031  -8.569   0.026   0.021  10.311  -0.035  -0.027
 -0.065   0.082   0.026  -8.643  -0.054  -0.035  10.410   0.072
 -0.044   0.055   0.021  -0.054  -8.601  -0.027   0.072  10.354
 -0.030   0.039  10.311  -0.035  -0.027 -12.258   0.047   0.037
  0.081  -0.104  -0.035  10.410   0.072   0.047 -12.392  -0.097
  0.055  -0.070  -0.027   0.072  10.354   0.037  -0.097 -12.316
 total augmentation occupancy for first ion, spin component:           1
  2.916   0.520  -0.090   0.245   0.168  -0.039   0.108   0.073
  0.520   0.137  -0.085   0.229   0.156  -0.021   0.060   0.040
 -0.090  -0.085   2.209  -0.037  -0.044   0.263  -0.036  -0.031
  0.245   0.229  -0.037   2.372   0.111  -0.036   0.374   0.081
  0.168   0.156  -0.044   0.111   2.262  -0.031   0.081   0.308
 -0.039  -0.021   0.263  -0.036  -0.031   0.036  -0.011  -0.009
  0.108   0.060  -0.036   0.374   0.081  -0.011   0.069   0.024
  0.073   0.040  -0.031   0.081   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    0.44: real time    0.44
    STRESS:  cpu time    1.33: real time    1.33
    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  3158.96112  3158.96112  3158.96112
  Ewald  -16835.21719-16849.68211-15858.36891    14.15058    31.27752   -50.41185
  Hartree  5619.40547  5612.66768  6057.06319     7.37921    16.74090    -9.58817
  E(xc)   -4053.13214 -4053.24949 -4048.53472     0.04765     0.02454    -0.26139
  Local   -2045.61193 -2029.84309 -3381.21272   -20.76330   -48.16338    43.06784
  n-local -2180.14705 -2180.98564 -2195.77258    -0.10779     0.43304     0.48834
  augment  1163.91266  1164.35428  1164.15883    -0.00204    -0.01435     1.03426
  Kinetic 15125.05470 15133.56590 15058.04195    -0.08618    -0.51861    16.00807
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total     -46.77436   -44.21135   -45.66385     0.61811    -0.22034     0.33711
  in kB     -45.73939   -43.23308   -44.65345     0.60443    -0.21546     0.32965
  external pressure =      -44.54 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
 -----------------------------------------------------------------------------------------------
   0.859E+02 -.122E+01 0.100E+03   -.104E+03 0.111E+02 -.126E+03   0.178E+02 -.987E+01 0.263E+02   0.174E-03 0.391E-03 -.219E-03
   0.843E+02 -.267E+01 0.916E+02   -.998E+02 0.140E+02 -.119E+03   0.154E+02 -.113E+02 0.276E+02   0.152E-03 0.279E-04 -.241E-03
   0.938E+02 0.558E+01 0.112E+03   -.112E+03 0.341E+01 -.139E+03   0.180E+02 -.899E+01 0.268E+02   0.344E-03 0.474E-03 -.207E-03
   -.938E+02 -.559E+01 -.112E+03   0.112E+03 -.339E+01 0.139E+03   -.180E+02 0.898E+01 -.268E+02   -.356E-03 -.479E-03 0.184E-03
   -.844E+02 0.264E+01 -.917E+02   0.998E+02 -.139E+02 0.119E+03   -.154E+02 0.113E+02 -.276E+02   -.131E-03 -.369E-04 0.284E-03
   -.859E+02 0.123E+01 -.100E+03   0.104E+03 -.111E+02 0.126E+03   -.178E+02 0.985E+01 -.264E+02   -.179E-03 -.401E-03 0.198E-03
   -.444E+02 0.730E+02 0.100E+03   0.439E+02 -.922E+02 -.128E+03   0.460E+00 0.192E+02 0.277E+02   0.617E-03 -.783E-05 0.289E-03
   -.405E+02 0.736E+02 0.929E+02   0.388E+02 -.926E+02 -.121E+03   0.170E+01 0.190E+02 0.277E+02   0.162E-03 -.213E-03 -.245E-04
   -.513E+02 0.771E+02 0.111E+03   0.522E+02 -.969E+02 -.138E+03   -.903E+00 0.198E+02 0.269E+02   0.413E-03 0.413E-04 0.434E-03
   0.513E+02 -.771E+02 -.111E+03   -.522E+02 0.969E+02 0.138E+03   0.918E+00 -.198E+02 -.269E+02   -.405E-03 -.432E-04 -.436E-03
   0.405E+02 -.736E+02 -.930E+02   -.388E+02 0.926E+02 0.121E+03   -.168E+01 -.190E+02 -.277E+02   -.154E-03 0.224E-03 0.583E-04
   0.444E+02 -.730E+02 -.100E+03   -.439E+02 0.922E+02 0.128E+03   -.439E+00 -.192E+02 -.277E+02   -.591E-03 0.164E-04 -.282E-03
   -.425E+02 -.767E+02 0.994E+02   0.598E+02 0.860E+02 -.127E+03   -.173E+02 -.927E+01 0.275E+02   -.822E-04 0.227E-03 -.705E-04
   -.433E+02 -.720E+02 0.929E+02   0.605E+02 0.797E+02 -.121E+03   -.173E+02 -.776E+01 0.278E+02   -.135E-03 -.207E-04 -.189E-03
   -.421E+02 -.844E+02 0.111E+03   0.591E+02 0.948E+02 -.138E+03   -.170E+02 -.104E+02 0.270E+02   -.954E-04 0.261E-04 0.938E-04
   0.421E+02 0.845E+02 -.112E+03   -.591E+02 -.948E+02 0.139E+03   0.170E+02 0.104E+02 -.270E+02   0.900E-04 -.232E-04 -.933E-04
   0.433E+02 0.720E+02 -.929E+02   -.605E+02 -.798E+02 0.121E+03   0.173E+02 0.777E+01 -.278E+02   0.108E-03 0.955E-05 0.245E-03
   0.425E+02 0.767E+02 -.995E+02   -.598E+02 -.860E+02 0.127E+03   0.173E+02 0.929E+01 -.275E+02   0.665E-04 -.217E-03 0.541E-04
   -.861E+02 -.186E+01 0.974E+02   0.102E+03 -.859E+01 -.125E+03   -.160E+02 0.105E+02 0.275E+02   0.531E-03 0.107E-03 -.947E-04
   -.104E+03 -.755E+01 0.106E+03   0.123E+03 -.113E+01 -.133E+03   -.183E+02 0.866E+01 0.266E+02   0.455E-03 0.162E-03 0.250E-03
   -.887E+02 -.401E+01 0.106E+03   0.105E+03 -.646E+01 -.134E+03   -.158E+02 0.105E+02 0.274E+02   0.306E-03 -.278E-03 -.926E-04
   0.887E+02 0.399E+01 -.106E+03   -.105E+03 0.648E+01 0.134E+03   0.158E+02 -.105E+02 -.274E+02   -.306E-03 0.271E-03 0.314E-04
   0.104E+03 0.753E+01 -.106E+03   -.123E+03 0.117E+01 0.133E+03   0.183E+02 -.868E+01 -.266E+02   -.452E-03 -.182E-03 -.135E-03
   0.861E+02 0.185E+01 -.973E+02   -.102E+03 0.860E+01 0.125E+03   0.160E+02 -.105E+02 -.275E+02   -.524E-03 -.106E-03 0.284E-04
   0.442E+02 -.762E+02 0.913E+02   -.429E+02 0.958E+02 -.118E+03   -.135E+01 -.196E+02 0.269E+02   0.112E-03 -.364E-03 -.256E-03
   0.596E+02 -.862E+02 0.105E+03   -.607E+02 0.106E+03 -.132E+03   0.114E+01 -.202E+02 0.266E+02   0.228E-03 -.510E-03 -.269E-04
   0.472E+02 -.790E+02 0.109E+03   -.480E+02 0.992E+02 -.135E+03   0.783E+00 -.202E+02 0.269E+02   0.161E-03 -.461E-03 0.526E-04
   -.472E+02 0.790E+02 -.109E+03   0.479E+02 -.992E+02 0.135E+03   -.764E+00 0.202E+02 -.269E+02   -.143E-03 0.463E-03 -.126E-03
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 -----------------------------------------------------------------------------------------------
   0.144E-01 0.504E-02 0.200E-01   0.167E-12 0.108E-12 0.497E-12   -.131E-01 -.537E-02 -.203E-01   0.537E-04 0.889E-05 -.220E-04
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      2.81391      0.68814      0.50585         0.014244     -0.005872      0.002393
      2.94978      0.74625      7.35773        -0.004718     -0.006401      0.003441
      2.80909      0.66580     14.32477        -0.004986     -0.000628     -0.009233
      1.96831      7.60655      6.40993         0.006695     -0.001557      0.010595
      1.82778      7.52613     13.37674         0.006293      0.002753      0.002516
      1.96377      7.58452     20.22867        -0.012890      0.001783     -0.000126
      7.50170      2.15170      0.45747         0.010045      0.016120     -0.002020
      7.44058      2.17793      7.36573         0.003632     -0.003995     -0.006748
      7.55392      2.12754     14.31174        -0.003741      0.024190      0.009611
     -2.77635      6.14493      6.42277         0.005555     -0.022511     -0.007382
     -2.66305      6.09457     13.36872        -0.000896      0.008046      0.012939
     -2.72435      6.12070     20.27704        -0.006518     -0.012433      0.006517
      3.95137      5.40622      0.44902         0.002603     -0.005311     -0.016245
      3.94666      5.34440      7.35918        -0.005571      0.000718      0.001491
      3.94298      5.44823     14.29484        -0.001266      0.004886     -0.011470
      0.83456      2.82426      6.43963        -0.002376     -0.005333      0.015930
      0.83102      2.92799     13.37530         0.000418     -0.000507      0.004419
      0.82612      2.86615     20.28548        -0.006992      0.005670      0.019074
      1.86200      7.55038      3.90645        -0.006951      0.008785      0.001541
      1.97792      7.61969     10.88214         0.002558     -0.018982     -0.013564
      1.84649      7.54048     17.72814         0.013366     -0.009748     -0.024098
      2.93087      0.73188      3.00642        -0.012471      0.006753      0.021344
      2.79948      0.65275      9.85243        -0.000869      0.015116      0.011258
      2.91557      0.72197     16.82827         0.010577     -0.011509     -0.006518
     -2.68459      6.12099      3.92532        -0.009991      0.003137     -0.005919
     -2.78513      6.17461     10.87048        -0.008703     -0.018351      0.015653
     -2.77757      6.18192     17.77398        -0.001410     -0.012653     -0.008487
      7.55494      2.09062      2.96068         0.004387      0.015384      0.004873
      7.56271      2.09780      9.86405         0.010921      0.021444     -0.017812
      7.46215      2.15140     16.80930         0.012500      0.001057     -0.000231
      0.82747      2.88533      3.94009         0.003967     -0.000142     -0.008662
      0.82734      2.74884     10.87949        -0.002491     -0.008230      0.002719
      0.83678      2.77366     17.78406        -0.012436     -0.004722     -0.021626
      3.94072      5.49861      2.95049         0.009681      0.005852      0.019056
      3.95030      5.52353      9.85510        -0.000901      0.009541     -0.004592
      3.95010      5.38700     16.79451        -0.008126     -0.000129      0.003611
     -0.85443      4.03241      1.73838        -0.001643     -0.013306      0.001708
     -0.84098      4.02228      8.63199         0.010474     -0.001051      0.009300
     -0.84882      4.03859     15.57916         0.014009      0.004424     -0.008166
      5.62627      4.23367      5.15539         0.002640      0.009308      0.008544
      5.61845      4.25007     12.10256         0.003675      0.013008     -0.008804
      5.63177      4.24002     18.99614         0.013989      0.023104     -0.001868
      1.70647      5.51274      1.70266        -0.005456     -0.026245     -0.001392
      1.71218      5.53861      8.62370         0.000429     -0.001976     -0.000426
      1.70686      5.50703     15.54714        -0.004400     -0.008410      0.000311
      3.07094      2.76528      5.18737        -0.016087      0.015392      0.000193
      3.06554      2.73370     12.11081        -0.015800      0.008222      0.001020
      3.07115      2.75976     19.03200        -0.010259      0.031799     -0.000102
     -0.87999      6.98581      1.73893         0.001968      0.003876     -0.017912
     -0.87209      6.98383      8.61498         0.001668     -0.003233     -0.009492
     -0.85424      6.99531     15.55886        -0.001831     -0.006854      0.014188
      5.63180      1.27736      5.17569         0.006504     -0.011556     -0.014095
      5.64966      1.28879     12.11953         0.001052     -0.015239      0.010961
      5.65746      1.28680     18.99565         0.000955     -0.020733      0.017147
      5.03187      1.01066      1.66850         0.004458      0.006304     -0.014860
      5.03190      1.01512      8.72027        -0.013026     -0.005452     -0.011995
      5.01307      1.04185     15.49899         0.015405      0.004401     -0.002588
     -0.23545      7.23072      5.23550        -0.019715     -0.009719      0.002832
     -0.25437      7.25736     12.01431         0.008628      0.000121      0.012680
     -0.25432      7.26184     19.06616        -0.008373     -0.011895      0.015725
      6.14534      3.80651      1.76658         0.014097     -0.015945      0.015055
      6.15195      3.84857      8.71107        -0.008914      0.003069      0.017028
      6.14606      3.84211     15.51821         0.011222     -0.007825     -0.006705
     -1.36849      4.43045      5.21640        -0.002578      0.004956      0.006728
     -1.37442      4.42386     12.02343         0.014805     -0.002779     -0.016021
     -1.36795      4.46599     18.96792        -0.006224      0.014897     -0.015405
      3.17996      3.41206      1.75645        -0.038091      0.029520     -0.003057
      3.14557      3.40836      8.72786        -0.013513     -0.001589     -0.000368
      3.15450      3.38950     15.51806        -0.024791      0.016497     -0.001520
      1.62309      4.88278      5.21641         0.022336     -0.007903      0.001739
      1.63205      4.86400     12.00678         0.010666      0.009520     -0.000377
      1.59739      4.86029     18.97812         0.035172     -0.023881      0.001964
      0.05728      0.00422      1.60937        -0.000662      0.002280     -0.014852
      0.00057      0.00297      8.26577         0.004449     -0.003357      0.011035
     -4.79080      8.26789     15.79555        -0.002034     -0.002400     -0.026372
      0.01611      0.00453      4.93909         0.002120      0.002456      0.021697
     -4.77521      8.26947     12.46870        -0.004431      0.003223     -0.007263
     -0.05605     -0.00430     19.12521        -0.001960     -0.002163      0.019602
      1.20718      2.13670      1.77862         0.011008     -0.003735      0.001203
      1.18797      2.04188      8.65056        -0.001657      0.004921      0.000461
      1.18371      2.07039     15.54791         0.010765      0.004070     -0.002816
      3.59378      6.20202      5.18665        -0.008565     -0.005936      0.002690
      3.58953      6.23057     12.08400         0.003939     -0.006230     -0.001140
      3.57022      6.13542     18.95582        -0.008185      0.002530     -0.000604
      7.19047     -0.00946      1.72011        -0.006264     -0.003781      0.019042
      7.19246      0.00271      8.64599         0.003604      0.000613     -0.000567
      7.14202      0.00491     15.53935         0.001900     -0.001974     -0.006652
      2.41155     -0.00487      5.19520        -0.001110      0.004219      0.007008
     -2.41497      8.26971     12.08859        -0.003315      0.002474      0.000127
      2.36296      0.00941     19.01460         0.006133      0.006483     -0.018566
     -3.56125      6.15096      1.76291         0.009799      0.000820      0.000974
      5.95557      6.22844      8.64469        -0.007976     -0.006647      0.001914
     -3.57963      6.20400     15.53776        -0.005017     -0.001276     -0.003761
     -1.19499      2.06844      5.19679         0.002871      0.000778      0.004195
     -1.17797      2.04408     12.08989         0.005670      0.005252     -0.002749
     -1.21348      2.12160     18.97156        -0.012092     -0.002360     -0.000135
      0.00233      5.49986      6.92755        -0.008636     -0.007642      0.000568
      0.00186      5.50938     13.81188        -0.007130     -0.003937     -0.001675
     -0.01946      5.50151      0.01230        -0.006049      0.005436     -0.004237
      4.77573      2.76307      6.92267         0.007148      0.003782      0.001189
      4.77531      2.77264     13.80708         0.008502      0.007948     -0.002457
      4.79684      2.77085     20.72222         0.006441     -0.005216      0.005065
      4.76019      2.70715      3.46986         0.003857     -0.000016      0.014444
      4.78414      2.75215     10.40393        -0.000743      0.006922     -0.001199
      4.77091      2.74641     17.27394         0.004463     -0.013970     -0.008628
      0.00655      5.52597      3.46060        -0.004166      0.014481      0.009717
     -0.00654      5.52033     10.33066         0.000748     -0.007010      0.001084
      0.01734      5.56536     17.26474        -0.003850      0.000488     -0.014391
      3.66988      0.24629      1.72677        -0.022173      0.004159      0.001473
      3.67490      0.24503      8.63610         0.018033      0.012379      0.005616
      3.66610      0.25128     15.55173        -0.031515      0.019394      0.024784
      1.11155      8.02093      5.18286         0.025585      0.006796     -0.021875
      1.10261      8.02708     12.09853        -0.019373      0.017456     -0.010477
      1.10764      8.02587     19.00784         0.020618      0.023191     -0.002921
      7.50747      3.03930      1.73174        -0.012277     -0.000403     -0.024725
      7.49733      3.05762      8.64353        -0.006601     -0.006789     -0.000135
      7.50068      3.06317     15.55145        -0.026771     -0.011561      0.010234
     -2.72278      5.20943      5.18308        -0.001143     -0.004396     -0.006831
     -2.71948      5.21506     12.09105        -0.017051     -0.012241     -0.004086
     -2.72975      5.23335     19.00283        -0.012400     -0.014422      0.023094
      3.16086      4.97579      1.71413         0.013047     -0.018422     -0.011249
      3.15511      4.96838      8.64143         0.022466      0.002504     -0.009165
      3.15123      4.95183     15.53546         0.037000     -0.009576      0.008896
      1.62605      3.32069      5.19905        -0.008435     -0.004264     -0.008584
      1.62224      3.30420     12.09313         0.002029     -0.017610      0.006518
      1.61630      3.29672     19.02038         0.010900      0.007088      0.012948
      0.04391      0.00905      3.95999         0.001710      0.001104     -0.024006
     -4.77232      8.26858     13.44665        -0.004400      0.000925      0.007162
      9.10450     -0.03328     20.02149         0.007459     -0.004019     -0.020465
      0.44726      0.03313      0.71250        -0.005176      0.004154      0.015688
      9.54997      0.00378      7.28790         0.004121     -0.000817     -0.010521
     -4.81868      8.26338     16.77456        -0.001823     -0.001204      0.028456
 -----------------------------------------------------------------------------------
    total drift:                                0.001439     -0.000319     -0.000360


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -934.62850192 eV

  energy  without entropy=     -934.62850192  energy(sigma->0) =     -934.62850192
 
 d Force =-0.7380517E-04[-0.523E-03, 0.375E-03]  d Energy =-0.5191723E-04-0.219E-04
 d Force = 0.1226094E+00[ 0.123E+00, 0.122E+00]  d Ewald  = 0.1226082E+00 0.112E-05


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.05: real time    0.05


--------------------------------------------------------------------------------------------------------


 stress matrix after NEB project (eV)
    -46.77436      0.61811      0.33711
      0.61811    -44.21135     -0.22034
      0.33711     -0.22034    -45.66385
  FORCES: max atom, RMS     0.048288    0.019281
  FORCE total and by dimension    0.221523    0.038091
  Stress total and by dimension   78.922496   46.774365


--------------------------------------------------------------------------------------------------------


    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   :      61323.65 KBytes
  max/ min on nodes  :       5747.53       4784.95

    ORTHCH:  cpu time    0.24: real time    0.25
     LOOP+:  cpu time   14.30: real time   14.37


----------------------------------------- Iteration   66(   1)  ---------------------------------------


    POTLOK:  cpu time    0.03: real time    0.03
    SETDIJ:  cpu time    0.01: real time    0.01
     EDDAV:  cpu time    1.74: real time    1.75
       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    1.83: real time    1.83

 eigenvalue-minimisations  :  4176
 total energy-change (2. order) : 0.1347980E-02  (-0.7005421E-01)
 number of electron     864.0000011 magnetization 
 augmentation part      122.8598512 magnetization 

 Broyden mixing:
  rms(total) = 0.16190E-01    rms(broyden)= 0.16103E-01
  rms(prec ) = 0.16531E-01
  weight for this iteration     100.00

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      3158.96111844
  Ewald energy   TEWEN  =    -49542.72796786
  -Hartree energ DENC   =    -17289.17594705
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      3631.58040091
  PAW double counting   =    101737.59675340  -101733.84200537
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -8039.70579026
  atomic energy  EATOM  =     67142.68628395
  ---------------------------------------------------
  free energy    TOTEN  =      -934.62715383 eV

  energy without entropy =     -934.62715383  energy(sigma->0) =     -934.62715383


--------------------------------------------------------------------------------------------------------




----------------------------------------- Iteration   66(   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    0.78: 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  :  4176
 total energy-change (2. order) :-0.1634384E-02  (-0.1845550E-02)
 number of electron     864.0000011 magnetization 
 augmentation part      122.8598393 magnetization 

 Broyden mixing:
  rms(total) = 0.68367E-02    rms(broyden)= 0.68091E-02
  rms(prec ) = 0.71690E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.9586
  0.9586

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      3158.96111844
  Ewald energy   TEWEN  =    -49542.72796786
  -Hartree energ DENC   =    -17289.15560819
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      3631.57941365
  PAW double counting   =    101740.65815061  -101736.90489298
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -8039.72528584
  atomic energy  EATOM  =     67142.68628395
  ---------------------------------------------------
  free energy    TOTEN  =      -934.62878822 eV

  energy without entropy =     -934.62878822  energy(sigma->0) =     -934.62878822


--------------------------------------------------------------------------------------------------------




----------------------------------------- Iteration   66(   3)  ---------------------------------------


    POTLOK:  cpu time    0.03: real time    0.03
    SETDIJ:  cpu time    0.01: real time    0.01
    EDDIAG:  cpu time    0.34: real time    0.34
  RMM-DIIS:  cpu time    0.89: real time    0.89
    ORTHCH:  cpu time    0.12: real time    0.12
       DOS:  cpu time    0.00: real time    0.00
    CHARGE:  cpu time    0.05: real time    0.04
    MIXING:  cpu time    0.00: real time    0.00
    --------------------------------------------
      LOOP:  cpu time    1.43: real time    1.44

 eigenvalue-minimisations  :  5051
 total energy-change (2. order) : 0.1124851E-03  (-0.5710810E-04)
 number of electron     864.0000011 magnetization 
 augmentation part      122.8597445 magnetization 

 Broyden mixing:
  rms(total) = 0.43403E-02    rms(broyden)= 0.43366E-02
  rms(prec ) = 0.45738E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.6569
  1.0542  2.2595

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      3158.96111844
  Ewald energy   TEWEN  =    -49542.72796786
  -Hartree energ DENC   =    -17289.17306048
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      3631.58066312
  PAW double counting   =    101741.10571502  -101737.35294276
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -8039.70848515
  atomic energy  EATOM  =     67142.68628395
  ---------------------------------------------------
  free energy    TOTEN  =      -934.62867573 eV

  energy without entropy =     -934.62867573  energy(sigma->0) =     -934.62867573


--------------------------------------------------------------------------------------------------------




----------------------------------------- Iteration   66(   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    0.76: real time    0.76
    ORTHCH:  cpu time    0.12: real time    0.12
       DOS:  cpu time    0.00: real time    0.00
    CHARGE:  cpu time    0.04: real time    0.04
    MIXING:  cpu time    0.00: real time    0.00
    --------------------------------------------
      LOOP:  cpu time    1.30: real time    1.31

 eigenvalue-minimisations  :  4333
 total energy-change (2. order) : 0.3096064E-04  (-0.2896580E-04)
 number of electron     864.0000011 magnetization 
 augmentation part      122.8596263 magnetization 

 Broyden mixing:
  rms(total) = 0.12944E-02    rms(broyden)= 0.12927E-02
  rms(prec ) = 0.13654E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.3447
  2.2613  0.9066  0.8663

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      3158.96111844
  Ewald energy   TEWEN  =    -49542.72796786
  -Hartree energ DENC   =    -17289.18138993
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      3631.58126394
  PAW double counting   =    101741.64095048  -101737.88828101
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -8039.70062278
  atomic energy  EATOM  =     67142.68628395
  ---------------------------------------------------
  free energy    TOTEN  =      -934.62864477 eV

  energy without entropy =     -934.62864477  energy(sigma->0) =     -934.62864477


--------------------------------------------------------------------------------------------------------




----------------------------------------- Iteration   66(   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    1.08: real time    1.09
    ORTHCH:  cpu time    0.11: real time    0.12
       DOS:  cpu time    0.00: real time    0.00
    CHARGE:  cpu time    0.04: real time    0.04
    MIXING:  cpu time    0.00: real time    0.00
    --------------------------------------------
      LOOP:  cpu time    1.62: real time    1.63

 eigenvalue-minimisations  :  6104
 total energy-change (2. order) : 0.5089838E-05  (-0.1936988E-05)
 number of electron     864.0000011 magnetization 
 augmentation part      122.8596340 magnetization 

 Broyden mixing:
  rms(total) = 0.76599E-03    rms(broyden)= 0.76586E-03
  rms(prec ) = 0.80373E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.4388
  2.2454  0.8678  1.3209  1.3209

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      3158.96111844
  Ewald energy   TEWEN  =    -49542.72796786
  -Hartree energ DENC   =    -17289.17633593
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      3631.58090983
  PAW double counting   =    101741.68277467  -101737.92983533
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -8039.70558745
  atomic energy  EATOM  =     67142.68628395
  ---------------------------------------------------
  free energy    TOTEN  =      -934.62863968 eV

  energy without entropy =     -934.62863968  energy(sigma->0) =     -934.62863968


--------------------------------------------------------------------------------------------------------




----------------------------------------- Iteration   66(   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    0.94: real time    0.94
    ORTHCH:  cpu time    0.12: real time    0.12
       DOS:  cpu time    0.00: real time    0.00
    CHARGE:  cpu time    0.05: real time    0.05
    MIXING:  cpu time    0.00: real time    0.00
    --------------------------------------------
      LOOP:  cpu time    1.48: real time    1.49

 eigenvalue-minimisations  :  5299
 total energy-change (2. order) :-0.2340967E-06  (-0.1634313E-05)
 number of electron     864.0000011 magnetization 
 augmentation part      122.8596425 magnetization 

 Broyden mixing:
  rms(total) = 0.35507E-03    rms(broyden)= 0.35459E-03
  rms(prec ) = 0.37824E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.4301
  2.4470  1.0306  1.0306  1.3212  1.3212

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      3158.96111844
  Ewald energy   TEWEN  =    -49542.72796786
  -Hartree energ DENC   =    -17289.17171435
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      3631.58058065
  PAW double counting   =    101741.74053307  -101737.98711369
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -8039.71036012
  atomic energy  EATOM  =     67142.68628395
  ---------------------------------------------------
  free energy    TOTEN  =      -934.62863992 eV

  energy without entropy =     -934.62863992  energy(sigma->0) =     -934.62863992


--------------------------------------------------------------------------------------------------------




----------------------------------------- Iteration   66(   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    0.73: real time    0.73
    ORTHCH:  cpu time    0.12: real time    0.12
       DOS:  cpu time    0.00: real time    0.00
    --------------------------------------------
      LOOP:  cpu time    1.23: real time    1.24

 eigenvalue-minimisations  :  3848
 total energy-change (2. order) :-0.4192407E-07  (-0.5322930E-06)
 number of electron     864.0000011 magnetization 
 augmentation part      122.8596425 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      3158.96111844
  Ewald energy   TEWEN  =    -49542.72796786
  -Hartree energ DENC   =    -17289.17407341
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      3631.58074261
  PAW double counting   =    101741.74543812  -101737.99199502
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -8039.70818678
  atomic energy  EATOM  =     67142.68628395
  ---------------------------------------------------
  free energy    TOTEN  =      -934.62863996 eV

  energy without entropy =     -934.62863996  energy(sigma->0) =     -934.62863996


--------------------------------------------------------------------------------------------------------




 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 -71.5152       2 -71.4700       3 -71.4805       4 -71.4809       5 -71.4713
       6 -71.5163       7 -71.5058       8 -71.4619       9 -71.4874      10 -71.4871
      11 -71.4632      12 -71.5066      13 -71.4979      14 -71.4521      15 -71.5048
      16 -71.5050      17 -71.4528      18 -71.4986      19 -71.4605      20 -71.4862
      21 -71.5033      22 -71.5025      23 -71.4857      24 -71.4600      25 -71.4858
      26 -71.4916      27 -71.5379      28 -71.5372      29 -71.4910      30 -71.4856
      31 -71.5105      32 -71.4830      33 -71.5138      34 -71.5125      35 -71.4825
      36 -71.5104      37 -71.7574      38 -71.7323      39 -71.6885      40 -71.6860
      41 -71.7305      42 -71.7556      43 -71.7445      44 -71.7293      45 -71.7118
      46 -71.7097      47 -71.7276      48 -71.7432      49 -71.7148      50 -71.7312
      51 -71.7062      52 -71.7042      53 -71.7297      54 -71.7135      55 -71.7007
      56 -71.6935      57 -71.6938      58 -71.6935      59 -71.6948      60 -71.7021
      61 -71.7532      62 -71.6917      63 -71.6887      64 -71.6894      65 -71.6928
      66 -71.7551      67 -71.7419      68 -71.6875      69 -71.6989      70 -71.6993
      71 -71.6888      72 -71.7435      73 -71.3163      74 -71.0877      75 -71.1497
      76 -71.1496      77 -71.0881      78 -71.3168      79 -44.6617      80 -44.5854
      81 -44.6213      82 -44.6209      83 -44.5855      84 -44.6620      85 -44.7038
      86 -44.5980      87 -44.6065      88 -44.6058      89 -44.5981      90 -44.7042
      91 -44.6164      92 -44.5884      93 -44.6347      94 -44.6342      95 -44.5885
      96 -44.6167      97 -44.7915      98 -44.9476      99 -44.8862     100 -44.9456
     101 -44.7904     102 -44.8845     103 -44.8375     104 -44.8613     105 -44.8994
     106 -44.9003     107 -44.8629     108 -44.8396     109 -86.5596     110 -86.5415
     111 -86.5322     112 -86.5318     113 -86.5419     114 -86.5601     115 -86.5841
     116 -86.5398     117 -86.5330     118 -86.5326     119 -86.5401     120 -86.5844
     121 -86.5701     122 -86.5368     123 -86.5491     124 -86.5488     125 -86.5370
     126 -86.5707     127 -35.8001     128 -35.7661     129 -36.2072     130 -36.2065
     131 -35.7659     132 -35.8003
 
 
 
 E-fermi :   2.0561     XC(G=0): -10.0062     alpha+bet :-11.5698


 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -36.0545      2.00000
      2     -36.0525      2.00000
      3     -36.0168      2.00000
      4     -36.0157      2.00000
      5     -35.9997      2.00000
      6     -35.9982      2.00000
      7     -35.9843      2.00000
      8     -35.9827      2.00000
      9     -35.9573      2.00000
     10     -35.9551      2.00000
     11     -35.9138      2.00000
     12     -35.9128      2.00000
     13     -35.8233      2.00000
     14     -35.8228      2.00000
     15     -35.7899      2.00000
     16     -35.7896      2.00000
     17     -35.7574      2.00000
     18     -35.7569      2.00000
     19     -35.7467      2.00000
     20     -35.7464      2.00000
     21     -35.7437      2.00000
     22     -35.7433      2.00000
     23     -35.7314      2.00000
     24     -35.7307      2.00000
     25     -35.7215      2.00000
     26     -35.7207      2.00000
     27     -35.7121      2.00000
     28     -35.7117      2.00000
     29     -35.7094      2.00000
     30     -35.7084      2.00000
     31     -18.3219      2.00000
     32     -18.3002      2.00000
     33     -18.2943      2.00000
     34     -18.2847      2.00000
     35     -18.2717      2.00000
     36     -18.2589      2.00000
     37     -18.2540      2.00000
     38     -18.2454      2.00000
     39     -18.2445      2.00000
     40     -18.2219      2.00000
     41     -18.2217      2.00000
     42     -18.1717      2.00000
     43     -18.1680      2.00000
     44     -18.1549      2.00000
     45     -18.1518      2.00000
     46     -18.1476      2.00000
     47     -18.0715      2.00000
     48     -18.0629      2.00000
     49     -17.5644      2.00000
     50     -17.4522      2.00000
     51     -17.4429      2.00000
     52     -17.3010      2.00000
     53     -17.2961      2.00000
     54     -17.2720      2.00000
     55     -17.2454      2.00000
     56     -17.2439      2.00000
     57     -17.2340      2.00000
     58     -17.2330      2.00000
     59     -17.2273      2.00000
     60     -17.2267      2.00000
     61     -17.2110      2.00000
     62     -17.1845      2.00000
     63     -17.1838      2.00000
     64     -17.1801      2.00000
     65     -17.1799      2.00000
     66     -17.1734      2.00000
     67     -17.1610      2.00000
     68     -17.1475      2.00000
     69     -17.1303      2.00000
     70     -17.1118      2.00000
     71     -17.1069      2.00000
     72     -17.1050      2.00000
     73     -17.0874      2.00000
     74     -17.0856      2.00000
     75     -17.0815      2.00000
     76     -17.0765      2.00000
     77     -17.0750      2.00000
     78     -17.0718      2.00000
     79     -17.0698      2.00000
     80     -17.0543      2.00000
     81     -17.0525      2.00000
     82     -17.0451      2.00000
     83     -17.0442      2.00000
     84     -17.0389      2.00000
     85     -17.0382      2.00000
     86     -17.0285      2.00000
     87     -17.0279      2.00000
     88     -17.0038      2.00000
     89     -16.9923      2.00000
     90     -16.9622      2.00000
     91     -16.9613      2.00000
     92     -16.9509      2.00000
     93     -16.9347      2.00000
     94     -16.9311      2.00000
     95     -16.9237      2.00000
     96     -16.9233      2.00000
     97     -16.9122      2.00000
     98     -16.8959      2.00000
     99     -16.8915      2.00000
    100     -16.8897      2.00000
    101     -16.8873      2.00000
    102     -16.8818      2.00000
    103     -16.8805      2.00000
    104     -16.8766      2.00000
    105     -16.8726      2.00000
    106     -16.8662      2.00000
    107     -16.8635      2.00000
    108     -16.8619      2.00000
    109     -16.8574      2.00000
    110     -16.8508      2.00000
    111     -16.8494      2.00000
    112     -16.8456      2.00000
    113     -16.8420      2.00000
    114     -16.8386      2.00000
    115     -16.8353      2.00000
    116     -16.8042      2.00000
    117     -16.8015      2.00000
    118     -16.7912      2.00000
    119     -16.7811      2.00000
    120     -16.7750      2.00000
    121     -16.7700      2.00000
    122     -16.7373      2.00000
    123     -16.7303      2.00000
    124     -16.6993      2.00000
    125     -16.6970      2.00000
    126     -16.6951      2.00000
    127     -16.6880      2.00000
    128     -16.6837      2.00000
    129     -16.6808      2.00000
    130     -16.6749      2.00000
    131     -16.6437      2.00000
    132     -16.6430      2.00000
    133     -16.6398      2.00000
    134     -16.6311      2.00000
    135     -16.6144      2.00000
    136     -16.6109      2.00000
    137     -16.5946      2.00000
    138     -16.5910      2.00000
    139     -15.5871      2.00000
    140     -15.4460      2.00000
    141     -15.4428      2.00000
    142     -15.4349      2.00000
    143     -15.4230      2.00000
    144     -15.3893      2.00000
    145     -15.3834      2.00000
    146     -15.3812      2.00000
    147     -15.3720      2.00000
    148     -15.3588      2.00000
    149     -15.3514      2.00000
    150     -15.3486      2.00000
    151     -15.3239      2.00000
    152     -15.3177      2.00000
    153     -15.3150      2.00000
    154     -15.3033      2.00000
    155     -15.2508      2.00000
    156     -15.2457      2.00000
    157     -15.2379      2.00000
    158     -15.2332      2.00000
    159     -15.2305      2.00000
    160     -15.2234      2.00000
    161     -15.2212      2.00000
    162     -15.2055      2.00000
    163     -15.2036      2.00000
    164     -15.1919      2.00000
    165     -15.1891      2.00000
    166     -15.1875      2.00000
    167     -15.1819      2.00000
    168     -15.1773      2.00000
    169     -15.1697      2.00000
    170     -15.1683      2.00000
    171     -15.1680      2.00000
    172     -15.1620      2.00000
    173     -15.1449      2.00000
    174     -15.1397      2.00000
    175     -15.1090      2.00000
    176     -15.0992      2.00000
    177     -15.0937      2.00000
    178     -15.0866      2.00000
    179     -15.0828      2.00000
    180     -15.0821      2.00000
    181     -15.0796      2.00000
    182     -15.0567      2.00000
    183     -15.0534      2.00000
    184     -15.0419      2.00000
    185     -15.0391      2.00000
    186     -15.0350      2.00000
    187     -15.0303      2.00000
    188     -15.0162      2.00000
    189     -15.0109      2.00000
    190     -14.9642      2.00000
    191     -14.9490      2.00000
    192     -14.9482      2.00000
    193     -14.9306      2.00000
    194     -14.8048      2.00000
    195     -14.7437      2.00000
    196     -14.7207      2.00000
    197     -14.6537      2.00000
    198     -14.6404      2.00000
    199      -5.3284      2.00000
    200      -5.1841      2.00000
    201      -5.1757      2.00000
    202      -5.0014      2.00000
    203      -4.9974      2.00000
    204      -4.9357      2.00000
    205      -4.9249      2.00000
    206      -4.9144      2.00000
    207      -4.9062      2.00000
    208      -4.9060      2.00000
    209      -4.8925      2.00000
    210      -4.8549      2.00000
    211      -4.8459      2.00000
    212      -4.8270      2.00000
    213      -4.8195      2.00000
    214      -4.8187      2.00000
    215      -4.8170      2.00000
    216      -4.8129      2.00000
    217      -3.2899      2.00000
    218      -3.1325      2.00000
    219      -3.0824      2.00000
    220      -3.0743      2.00000
    221      -3.0378      2.00000
    222      -3.0205      2.00000
    223      -3.0195      2.00000
    224      -3.0180      2.00000
    225      -3.0030      2.00000
    226      -2.9953      2.00000
    227      -2.9948      2.00000
    228      -2.9790      2.00000
    229      -2.9785      2.00000
    230      -2.9698      2.00000
    231      -2.9634      2.00000
    232      -2.9327      2.00000
    233      -2.9281      2.00000
    234      -2.9259      2.00000
    235      -2.8658      2.00000
    236      -2.8422      2.00000
    237      -2.8157      2.00000
    238      -2.7798      2.00000
    239      -2.7737      2.00000
    240      -2.7529      2.00000
    241      -2.7482      2.00000
    242      -2.7169      2.00000
    243      -2.6932      2.00000
    244      -2.6598      2.00000
    245      -2.6527      2.00000
    246      -2.6395      2.00000
    247      -2.6386      2.00000
    248      -2.6322      2.00000
    249      -2.6063      2.00000
    250      -2.6010      2.00000
    251      -2.5733      2.00000
    252      -2.5585      2.00000
    253      -2.5526      2.00000
    254      -2.5487      2.00000
    255      -2.5447      2.00000
    256      -2.5409      2.00000
    257      -2.4887      2.00000
    258      -2.4800      2.00000
    259      -2.4714      2.00000
    260      -2.4649      2.00000
    261      -2.4594      2.00000
    262      -2.4504      2.00000
    263      -2.4431      2.00000
    264      -2.4382      2.00000
    265      -2.4200      2.00000
    266      -2.4176      2.00000
    267      -2.4127      2.00000
    268      -2.4105      2.00000
    269      -2.4006      2.00000
    270      -2.3570      2.00000
    271      -2.3385      2.00000
    272      -2.3177      2.00000
    273      -2.3133      2.00000
    274      -2.1548      2.00000
    275      -1.8703      2.00000
    276      -1.7601      2.00000
    277      -1.1067      2.00000
    278      -1.0882      2.00000
    279      -1.0839      2.00000
    280      -1.0628      2.00000
    281      -1.0428      2.00000
    282      -1.0084      2.00000
    283      -0.8870      2.00000
    284      -0.8696      2.00000
    285      -0.8686      2.00000
    286      -0.8613      2.00000
    287      -0.7929      2.00000
    288      -0.7860      2.00000
    289      -0.7417      2.00000
    290      -0.7387      2.00000
    291      -0.7175      2.00000
    292      -0.6942      2.00000
    293      -0.6842      2.00000
    294      -0.6793      2.00000
    295      -0.6745      2.00000
    296      -0.6683      2.00000
    297      -0.6599      2.00000
    298      -0.6140      2.00000
    299      -0.5286      2.00000
    300      -0.5179      2.00000
    301      -0.5102      2.00000
    302      -0.5083      2.00000
    303      -0.5043      2.00000
    304      -0.4974      2.00000
    305      -0.4893      2.00000
    306      -0.4674      2.00000
    307      -0.4632      2.00000
    308      -0.4616      2.00000
    309      -0.4596      2.00000
    310      -0.4497      2.00000
    311      -0.4351      2.00000
    312      -0.4042      2.00000
    313      -0.3989      2.00000
    314      -0.3851      2.00000
    315      -0.3692      2.00000
    316      -0.3528      2.00000
    317      -0.3527      2.00000
    318      -0.3487      2.00000
    319      -0.3455      2.00000
    320      -0.3313      2.00000
    321      -0.3172      2.00000
    322      -0.3112      2.00000
    323      -0.3008      2.00000
    324      -0.2761      2.00000
    325      -0.2650      2.00000
    326      -0.2648      2.00000
    327      -0.2581      2.00000
    328      -0.2448      2.00000
    329      -0.0643      2.00000
    330      -0.0533      2.00000
    331       0.0123      2.00000
    332       0.0192      2.00000
    333       0.0398      2.00000
    334       0.0462      2.00000
    335       0.0467      2.00000
    336       0.0499      2.00000
    337       0.0511      2.00000
    338       0.0939      2.00000
    339       0.1038      2.00000
    340       0.1223      2.00000
    341       0.1225      2.00000
    342       0.1292      2.00000
    343       0.1421      2.00000
    344       0.1786      2.00000
    345       0.1794      2.00000
    346       0.1795      2.00000
    347       0.1949      2.00000
    348       0.2002      2.00000
    349       0.2014      2.00000
    350       0.2033      2.00000
    351       0.2327      2.00000
    352       0.2375      2.00000
    353       0.2552      2.00000
    354       0.2698      2.00000
    355       0.2726      2.00000
    356       0.2814      2.00000
    357       0.2852      2.00000
    358       0.3070      2.00000
    359       0.3766      2.00000
    360       0.3903      2.00000
    361       0.3994      2.00000
    362       0.4075      2.00000
    363       0.4215      2.00000
    364       0.4632      2.00000
    365       0.4697      2.00000
    366       0.6843      2.00000
    367       0.8698      2.00000
    368       0.8792      2.00000
    369       0.9197      2.00000
    370       0.9357      2.00000
    371       0.9528      2.00000
    372       0.9662      2.00000
    373       0.9721      2.00000
    374       0.9755      2.00000
    375       0.9889      2.00000
    376       0.9953      2.00000
    377       1.0219      2.00000
    378       1.0330      2.00000
    379       1.0635      2.00000
    380       1.1171      2.00000
    381       1.1382      2.00000
    382       1.1882      2.00000
    383       1.1925      2.00000
    384       1.2080      2.00000
    385       1.2373      2.00000
    386       1.2469      2.00000
    387       1.2504      2.00000
    388       1.2532      2.00000
    389       1.2562      2.00000
    390       1.2609      2.00000
    391       1.2655      2.00000
    392       1.2706      2.00000
    393       1.2960      2.00000
    394       1.3043      2.00000
    395       1.3106      2.00000
    396       1.3114      2.00000
    397       1.3143      2.00000
    398       1.3373      2.00000
    399       1.3579      2.00000
    400       1.3781      2.00000
    401       1.3881      2.00000
    402       1.3931      2.00000
    403       1.3986      2.00000
    404       1.4221      2.00000
    405       1.4275      2.00000
    406       1.4477      2.00000
    407       1.4528      2.00000
    408       1.4787      2.00000
    409       1.4929      2.00000
    410       1.5233      2.00000
    411       1.5363      2.00000
    412       1.5446      2.00000
    413       1.5667      2.00000
    414       1.5759      2.00000
    415       1.6244      2.00000
    416       1.6282      2.00000
    417       1.6498      2.00000
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    420       1.6757      2.00000
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    423       1.6995      2.00000
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    428       1.7429      2.00000
    429       1.7738      2.00000
    430       1.7787      2.00000
    431       1.8042      2.00000
    432       1.8104      2.00000
    433       7.1051      0.00000
    434       7.7302      0.00000
    435       7.7784      0.00000
    436       8.1729      0.00000
    437       8.3919      0.00000
    438       8.4745      0.00000
    439       8.4963      0.00000
    440       8.5066      0.00000
    441       8.5510      0.00000
    442       8.5692      0.00000
    443       8.5763      0.00000
    444       8.5840      0.00000
    445       8.5851      0.00000
    446       8.6342      0.00000
    447       8.6407      0.00000
    448       8.6514      0.00000
    449       8.6830      0.00000
    450       8.7037      0.00000
    451       8.7164      0.00000
    452       8.7187      0.00000
    453       8.7254      0.00000
    454       8.7344      0.00000
    455       8.7451      0.00000
    456       8.7670      0.00000
    457       8.8663      0.00000
    458       8.9289      0.00000
    459       8.9303      0.00000
    460       8.9583      0.00000
    461       9.0196      0.00000
    462       9.0327      0.00000
    463       9.0334      0.00000
    464       9.0463      0.00000
    465       9.0562      0.00000
    466       9.0678      0.00000
    467       9.0688      0.00000
    468       9.0829      0.00000
    469       9.0951      0.00000
    470       9.1363      0.00000
    471       9.1461      0.00000
    472       9.1694      0.00000
    473       9.1815      0.00000
    474       9.2081      0.00000
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    476       9.2408      0.00000
    477       9.2422      0.00000
    478       9.2504      0.00000
    479       9.2505      0.00000
    480       9.2604      0.00000
    481       9.2695      0.00000
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    500       9.5637      0.00000
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    509       9.6501      0.00000
    510       9.6555      0.00000
    511       9.6577      0.00000
    512       9.6858      0.00000
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    519       9.7674      0.00000
    520       9.7892      0.00000
    521       9.8173      0.00000
    522       9.8259      0.00000

 k-point     2 :       0.5000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -36.0544      2.00000
      2     -36.0524      2.00000
      3     -36.0168      2.00000
      4     -36.0157      2.00000
      5     -35.9997      2.00000
      6     -35.9982      2.00000
      7     -35.9843      2.00000
      8     -35.9827      2.00000
      9     -35.9573      2.00000
     10     -35.9552      2.00000
     11     -35.9138      2.00000
     12     -35.9128      2.00000
     13     -35.8233      2.00000
     14     -35.8228      2.00000
     15     -35.7899      2.00000
     16     -35.7896      2.00000
     17     -35.7574      2.00000
     18     -35.7569      2.00000
     19     -35.7468      2.00000
     20     -35.7464      2.00000
     21     -35.7437      2.00000
     22     -35.7433      2.00000
     23     -35.7314      2.00000
     24     -35.7307      2.00000
     25     -35.7215      2.00000
     26     -35.7207      2.00000
     27     -35.7121      2.00000
     28     -35.7118      2.00000
     29     -35.7094      2.00000
     30     -35.7083      2.00000
     31     -18.3138      2.00000
     32     -18.3101      2.00000
     33     -18.2916      2.00000
     34     -18.2891      2.00000
     35     -18.2814      2.00000
     36     -18.2770      2.00000
     37     -18.2538      2.00000
     38     -18.2522      2.00000
     39     -18.2324      2.00000
     40     -18.2308      2.00000
     41     -18.2122      2.00000
     42     -18.2094      2.00000
     43     -18.1669      2.00000
     44     -18.1553      2.00000
     45     -18.1239      2.00000
     46     -18.1225      2.00000
     47     -18.1217      2.00000
     48     -18.0257      2.00000
     49     -17.4158      2.00000
     50     -17.3928      2.00000
     51     -17.3700      2.00000
     52     -17.3677      2.00000
     53     -17.3492      2.00000
     54     -17.3399      2.00000
     55     -17.2671      2.00000
     56     -17.2525      2.00000
     57     -17.2387      2.00000
     58     -17.2353      2.00000
     59     -17.2247      2.00000
     60     -17.2147      2.00000
     61     -17.2131      2.00000
     62     -17.2042      2.00000
     63     -17.1867      2.00000
     64     -17.1817      2.00000
     65     -17.1810      2.00000
     66     -17.1626      2.00000
     67     -17.1508      2.00000
     68     -17.1452      2.00000
     69     -17.1378      2.00000
     70     -17.1293      2.00000
     71     -17.1210      2.00000
     72     -17.1162      2.00000
     73     -17.1158      2.00000
     74     -17.1091      2.00000
     75     -17.1087      2.00000
     76     -17.0864      2.00000
     77     -17.0778      2.00000
     78     -17.0589      2.00000
     79     -17.0564      2.00000
     80     -17.0494      2.00000
     81     -17.0456      2.00000
     82     -17.0449      2.00000
     83     -17.0383      2.00000
     84     -17.0292      2.00000
     85     -17.0192      2.00000
     86     -17.0183      2.00000
     87     -17.0059      2.00000
     88     -16.9896      2.00000
     89     -16.9869      2.00000
     90     -16.9744      2.00000
     91     -16.9572      2.00000
     92     -16.9469      2.00000
     93     -16.9363      2.00000
     94     -16.9255      2.00000
     95     -16.9245      2.00000
     96     -16.9164      2.00000
     97     -16.9076      2.00000
     98     -16.8996      2.00000
     99     -16.8983      2.00000
    100     -16.8980      2.00000
    101     -16.8926      2.00000
    102     -16.8914      2.00000
    103     -16.8833      2.00000
    104     -16.8758      2.00000
    105     -16.8733      2.00000
    106     -16.8721      2.00000
    107     -16.8697      2.00000
    108     -16.8652      2.00000
    109     -16.8550      2.00000
    110     -16.8495      2.00000
    111     -16.8476      2.00000
    112     -16.8389      2.00000
    113     -16.8364      2.00000
    114     -16.8291      2.00000
    115     -16.8201      2.00000
    116     -16.8014      2.00000
    117     -16.7960      2.00000
    118     -16.7916      2.00000
    119     -16.7800      2.00000
    120     -16.7776      2.00000
    121     -16.7764      2.00000
    122     -16.7649      2.00000
    123     -16.7343      2.00000
    124     -16.7273      2.00000
    125     -16.7105      2.00000
    126     -16.7104      2.00000
    127     -16.6821      2.00000
    128     -16.6769      2.00000
    129     -16.6621      2.00000
    130     -16.6614      2.00000
    131     -16.6400      2.00000
    132     -16.6389      2.00000
    133     -16.6290      2.00000
    134     -16.6238      2.00000
    135     -16.6169      2.00000
    136     -16.6155      2.00000
    137     -16.6016      2.00000
    138     -16.5936      2.00000
    139     -15.5182      2.00000
    140     -15.4829      2.00000
    141     -15.4333      2.00000
    142     -15.4225      2.00000
    143     -15.4217      2.00000
    144     -15.4202      2.00000
    145     -15.3864      2.00000
    146     -15.3819      2.00000
    147     -15.3728      2.00000
    148     -15.3559      2.00000
    149     -15.3495      2.00000
    150     -15.3458      2.00000
    151     -15.3387      2.00000
    152     -15.3251      2.00000
    153     -15.3125      2.00000
    154     -15.3099      2.00000
    155     -15.3082      2.00000
    156     -15.2963      2.00000
    157     -15.2626      2.00000
    158     -15.2618      2.00000
    159     -15.2536      2.00000
    160     -15.2456      2.00000
    161     -15.2211      2.00000
    162     -15.2191      2.00000
    163     -15.2131      2.00000
    164     -15.2074      2.00000
    165     -15.1935      2.00000
    166     -15.1889      2.00000
    167     -15.1781      2.00000
    168     -15.1778      2.00000
    169     -15.1667      2.00000
    170     -15.1646      2.00000
    171     -15.1340      2.00000
    172     -15.1188      2.00000
    173     -15.1132      2.00000
    174     -15.1125      2.00000
    175     -15.1056      2.00000
    176     -15.0926      2.00000
    177     -15.0836      2.00000
    178     -15.0760      2.00000
    179     -15.0745      2.00000
    180     -15.0657      2.00000
    181     -15.0620      2.00000
    182     -15.0608      2.00000
    183     -15.0529      2.00000
    184     -15.0502      2.00000
    185     -15.0440      2.00000
    186     -15.0403      2.00000
    187     -15.0372      2.00000
    188     -15.0011      2.00000
    189     -14.9934      2.00000
    190     -14.9728      2.00000
    191     -14.9604      2.00000
    192     -14.9496      2.00000
    193     -14.9018      2.00000
    194     -14.7900      2.00000
    195     -14.7273      2.00000
    196     -14.7147      2.00000
    197     -14.6534      2.00000
    198     -14.6441      2.00000
    199      -5.1934      2.00000
    200      -5.1261      2.00000
    201      -5.0802      2.00000
    202      -5.0795      2.00000
    203      -5.0091      2.00000
    204      -5.0087      2.00000
    205      -4.9882      2.00000
    206      -4.9340      2.00000
    207      -4.9329      2.00000
    208      -4.9204      2.00000
    209      -4.9172      2.00000
    210      -4.9030      2.00000
    211      -4.8535      2.00000
    212      -4.8315      2.00000
    213      -4.8239      2.00000
    214      -4.7956      2.00000
    215      -4.7813      2.00000
    216      -4.7398      2.00000
    217      -3.3039      2.00000
    218      -3.2753      2.00000
    219      -3.2556      2.00000
    220      -3.2159      2.00000
    221      -3.2098      2.00000
    222      -3.2034      2.00000
    223      -3.1851      2.00000
    224      -3.0052      2.00000
    225      -2.9930      2.00000
    226      -2.9874      2.00000
    227      -2.9673      2.00000
    228      -2.9669      2.00000
    229      -2.9520      2.00000
    230      -2.9211      2.00000
    231      -2.8889      2.00000
    232      -2.8875      2.00000
    233      -2.8657      2.00000
    234      -2.8612      2.00000
    235      -2.8511      2.00000
    236      -2.8470      2.00000
    237      -2.8391      2.00000
    238      -2.8288      2.00000
    239      -2.8225      2.00000
    240      -2.7921      2.00000
    241      -2.7905      2.00000
    242      -2.7882      2.00000
    243      -2.7498      2.00000
    244      -2.6720      2.00000
    245      -2.6611      2.00000
    246      -2.6420      2.00000
    247      -2.6366      2.00000
    248      -2.6309      2.00000
    249      -2.6232      2.00000
    250      -2.6177      2.00000
    251      -2.5961      2.00000
    252      -2.5840      2.00000
    253      -2.5584      2.00000
    254      -2.5454      2.00000
    255      -2.4852      2.00000
    256      -2.4694      2.00000
    257      -2.4526      2.00000
    258      -2.4516      2.00000
    259      -2.4408      2.00000
    260      -2.4363      2.00000
    261      -2.4334      2.00000
    262      -2.4270      2.00000
    263      -2.4026      2.00000
    264      -2.3915      2.00000
    265      -2.3683      2.00000
    266      -2.3528      2.00000
    267      -2.3345      2.00000
    268      -2.3325      2.00000
    269      -2.3221      2.00000
    270      -2.3190      2.00000
    271      -2.2945      2.00000
    272      -2.2752      2.00000
    273      -2.2094      2.00000
    274      -2.1276      2.00000
    275      -1.8729      2.00000
    276      -1.7348      2.00000
    277      -1.0575      2.00000
    278      -0.9929      2.00000
    279      -0.9871      2.00000
    280      -0.9831      2.00000
    281      -0.9783      2.00000
    282      -0.9654      2.00000
    283      -0.9453      2.00000
    284      -0.8431      2.00000
    285      -0.8390      2.00000
    286      -0.8191      2.00000
    287      -0.7984      2.00000
    288      -0.7938      2.00000
    289      -0.7881      2.00000
    290      -0.7789      2.00000
    291      -0.7565      2.00000
    292      -0.6749      2.00000
    293      -0.6685      2.00000
    294      -0.6158      2.00000
    295      -0.6145      2.00000
    296      -0.5876      2.00000
    297      -0.5757      2.00000
    298      -0.5631      2.00000
    299      -0.5585      2.00000
    300      -0.5522      2.00000
    301      -0.5504      2.00000
    302      -0.5458      2.00000
    303      -0.5454      2.00000
    304      -0.4844      2.00000
    305      -0.4842      2.00000
    306      -0.4830      2.00000
    307      -0.4776      2.00000
    308      -0.4698      2.00000
    309      -0.4575      2.00000
    310      -0.4562      2.00000
    311      -0.4390      2.00000
    312      -0.4250      2.00000
    313      -0.4195      2.00000
    314      -0.3957      2.00000
    315      -0.3921      2.00000
    316      -0.3568      2.00000
    317      -0.3490      2.00000
    318      -0.3263      2.00000
    319      -0.3187      2.00000
    320      -0.3182      2.00000
    321      -0.3146      2.00000
    322      -0.2957      2.00000
    323      -0.2767      2.00000
    324      -0.2506      2.00000
    325      -0.2499      2.00000
    326      -0.2455      2.00000
    327      -0.2156      2.00000
    328      -0.1932      2.00000
    329      -0.1896      2.00000
    330      -0.1461      2.00000
    331      -0.1028      2.00000
    332      -0.0946      2.00000
    333      -0.0478      2.00000
    334      -0.0457      2.00000
    335      -0.0444      2.00000
    336      -0.0426      2.00000
    337       0.0292      2.00000
    338       0.0469      2.00000
    339       0.0667      2.00000
    340       0.0906      2.00000
    341       0.0987      2.00000
    342       0.1134      2.00000
    343       0.1442      2.00000
    344       0.1496      2.00000
    345       0.1678      2.00000
    346       0.1702      2.00000
    347       0.1779      2.00000
    348       0.1839      2.00000
    349       0.2072      2.00000
    350       0.2135      2.00000
    351       0.2326      2.00000
    352       0.2332      2.00000
    353       0.2779      2.00000
    354       0.2975      2.00000
    355       0.3193      2.00000
    356       0.3336      2.00000
    357       0.3408      2.00000
    358       0.4215      2.00000
    359       0.4349      2.00000
    360       0.4482      2.00000
    361       0.4762      2.00000
    362       0.4910      2.00000
    363       0.5035      2.00000
    364       0.5054      2.00000
    365       0.5240      2.00000
    366       0.5653      2.00000
    367       0.8377      2.00000
    368       0.8765      2.00000
    369       0.9185      2.00000
    370       0.9235      2.00000
    371       0.9387      2.00000
    372       0.9682      2.00000
    373       0.9929      2.00000
    374       1.0224      2.00000
    375       1.0684      2.00000
    376       1.0726      2.00000
    377       1.0880      2.00000
    378       1.1043      2.00000
    379       1.1306      2.00000
    380       1.1347      2.00000
    381       1.1550      2.00000
    382       1.1579      2.00000
    383       1.1741      2.00000
    384       1.1905      2.00000
    385       1.2106      2.00000
    386       1.2130      2.00000
    387       1.2166      2.00000
    388       1.2176      2.00000
    389       1.2536      2.00000
    390       1.2589      2.00000
    391       1.2684      2.00000
    392       1.2707      2.00000
    393       1.2845      2.00000
    394       1.3098      2.00000
    395       1.3114      2.00000
    396       1.3226      2.00000
    397       1.3362      2.00000
    398       1.3385      2.00000
    399       1.3487      2.00000
    400       1.3673      2.00000
    401       1.3767      2.00000
    402       1.3912      2.00000
    403       1.4061      2.00000
    404       1.4158      2.00000
    405       1.4353      2.00000
    406       1.4479      2.00000
    407       1.4637      2.00000
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    410       1.4899      2.00000
    411       1.5093      2.00000
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    413       1.5476      2.00000
    414       1.5540      2.00000
    415       1.5572      2.00000
    416       1.5625      2.00000
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    418       1.5769      2.00000
    419       1.5789      2.00000
    420       1.6025      2.00000
    421       1.6124      2.00000
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    424       1.6715      2.00000
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    428       1.7734      2.00000
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    430       1.8033      2.00000
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    432       1.8190      2.00000
    433       7.6493      0.00000
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    436       8.1925      0.00000
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    445       8.5642      0.00000
    446       8.6031      0.00000
    447       8.6399      0.00000
    448       8.6657      0.00000
    449       8.7000      0.00000
    450       8.7523      0.00000
    451       8.7654      0.00000
    452       8.7659      0.00000
    453       8.8102      0.00000
    454       8.8500      0.00000
    455       8.8713      0.00000
    456       8.8808      0.00000
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    480       9.2761      0.00000
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    521       9.8446      0.00000
    522       9.8695      0.00000

 k-point     3 :       0.0000    0.5000    0.0000
  band No.  band energies     occupation 
      1     -36.0544      2.00000
      2     -36.0524      2.00000
      3     -36.0168      2.00000
      4     -36.0157      2.00000
      5     -35.9997      2.00000
      6     -35.9982      2.00000
      7     -35.9843      2.00000
      8     -35.9827      2.00000
      9     -35.9573      2.00000
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    422       1.6338      2.00000
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    429       1.7969      2.00000
    430       1.8009      2.00000
    431       1.8069      2.00000
    432       1.8192      2.00000
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    471       9.1468      0.00000
    472       9.1607      0.00000
    473       9.1638      0.00000
    474       9.1760      0.00000
    475       9.2141      0.00000
    476       9.2293      0.00000
    477       9.2325      0.00000
    478       9.2459      0.00000
    479       9.2582      0.00000
    480       9.2752      0.00000
    481       9.3004      0.00000
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    483       9.3262      0.00000
    484       9.3463      0.00000
    485       9.3559      0.00000
    486       9.3581      0.00000
    487       9.3673      0.00000
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    489       9.3905      0.00000
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    511       9.6734      0.00000
    512       9.6910      0.00000
    513       9.7062      0.00000
    514       9.7080      0.00000
    515       9.7393      0.00000
    516       9.7514      0.00000
    517       9.7585      0.00000
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    520       9.8399      0.00000
    521       9.8428      0.00000
    522       9.8703      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
 12.377 -15.076   0.024  -0.065  -0.044  -0.030   0.081   0.055
-15.076  18.383  -0.031   0.082   0.055   0.039  -0.104  -0.070
  0.024  -0.031  -8.569   0.026   0.021  10.311  -0.035  -0.027
 -0.065   0.082   0.026  -8.644  -0.054  -0.035  10.411   0.072
 -0.044   0.055   0.021  -0.054  -8.601  -0.027   0.072  10.354
 -0.030   0.039  10.311  -0.035  -0.027 -12.259   0.047   0.037
  0.081  -0.104  -0.035  10.411   0.072   0.047 -12.393  -0.097
  0.055  -0.070  -0.027   0.072  10.354   0.037  -0.097 -12.317
 total augmentation occupancy for first ion, spin component:           1
  2.916   0.520  -0.090   0.245   0.168  -0.039   0.108   0.073
  0.520   0.137  -0.085   0.230   0.156  -0.021   0.060   0.040
 -0.090  -0.085   2.209  -0.038  -0.044   0.263  -0.037  -0.031
  0.245   0.230  -0.038   2.372   0.111  -0.036   0.374   0.081
  0.168   0.156  -0.044   0.111   2.262  -0.031   0.081   0.308
 -0.039  -0.021   0.263  -0.036  -0.031   0.036  -0.011  -0.009
  0.108   0.060  -0.037   0.374   0.081  -0.011   0.069   0.024
  0.073   0.040  -0.031   0.081   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    0.44: real time    0.44
    STRESS:  cpu time    1.34: real time    1.34
    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  3158.96112  3158.96112  3158.96112
  Ewald  -16833.79701-16851.72876-15857.67110    15.10630    29.23648   -51.82316
  Hartree  5620.26879  5611.44649  6057.45764     7.58797    15.59357   -10.03959
  E(xc)   -4053.13299 -4053.25604 -4048.53703     0.04998     0.02135    -0.26302
  Local   -2047.86459 -2026.63103 -3382.29307   -21.86879   -45.01943    44.87171
  n-local -2180.14519 -2180.99755 -2195.74614    -0.08111     0.42445     0.45226
  augment  1163.91359  1164.36111  1164.15618    -0.00722    -0.01338     1.04042
  Kinetic 15125.01617 15133.72434 15057.96152    -0.20511    -0.47504    16.14727
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total     -46.78012   -44.12032   -45.71089     0.58202    -0.23201     0.38589
  in kB     -45.74502   -43.14407   -44.69944     0.56914    -0.22688     0.37735
  external pressure =      -44.53 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
 -----------------------------------------------------------------------------------------------
   0.860E+02 -.102E+01 0.100E+03   -.104E+03 0.109E+02 -.126E+03   0.178E+02 -.988E+01 0.264E+02   0.129E-02 0.126E-02 -.435E-03
   0.843E+02 -.269E+01 0.916E+02   -.997E+02 0.140E+02 -.119E+03   0.154E+02 -.113E+02 0.276E+02   0.809E-03 -.191E-03 -.375E-03
   0.937E+02 0.565E+01 0.112E+03   -.112E+03 0.336E+01 -.139E+03   0.180E+02 -.901E+01 0.268E+02   0.148E-02 0.129E-02 -.137E-02
   -.937E+02 -.566E+01 -.112E+03   0.112E+03 -.335E+01 0.139E+03   -.180E+02 0.901E+01 -.268E+02   -.147E-02 -.128E-02 0.137E-02
   -.843E+02 0.267E+01 -.916E+02   0.997E+02 -.140E+02 0.119E+03   -.154E+02 0.113E+02 -.276E+02   -.774E-03 0.200E-03 0.429E-03
   -.860E+02 0.104E+01 -.100E+03   0.104E+03 -.109E+02 0.126E+03   -.178E+02 0.987E+01 -.264E+02   -.126E-02 -.125E-02 0.479E-03
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   0.401E+02 0.116E+02 0.712E+01   -.399E+02 -.103E+02 -.693E+01   -.225E+00 -.135E+01 -.187E+00   0.120E-03 -.196E-03 0.157E-05
   0.378E+02 0.111E+02 0.520E+01   -.378E+02 -.979E+01 -.505E+01   0.436E-02 -.135E+01 -.136E+00   -.941E-04 0.291E-03 0.386E-05
   0.301E+02 -.284E+02 -.381E+01   -.289E+02 0.291E+02 0.370E+01   -.122E+01 -.723E+00 0.112E+00   -.493E-03 0.609E-04 0.158E-03
   0.306E+02 -.283E+02 -.783E+01   -.293E+02 0.288E+02 0.765E+01   -.132E+01 -.525E+00 0.172E+00   0.222E-03 -.793E-04 0.470E-03
   0.314E+02 -.296E+02 0.905E+01   -.303E+02 0.301E+02 -.899E+01   -.102E+01 -.498E+00 -.669E-01   -.432E-04 -.176E-03 -.703E-04
   -.314E+02 0.297E+02 -.905E+01   0.304E+02 -.302E+02 0.898E+01   0.104E+01 0.489E+00 0.663E-01   0.966E-04 0.140E-03 0.105E-03
   -.306E+02 0.283E+02 0.783E+01   0.293E+02 -.288E+02 -.766E+01   0.133E+01 0.519E+00 -.173E+00   -.159E-03 0.296E-04 -.536E-03
   -.301E+02 0.285E+02 0.383E+01   0.289E+02 -.292E+02 -.372E+01   0.123E+01 0.719E+00 -.113E+00   0.549E-03 -.101E-03 -.135E-03
   -.138E+01 -.242E+00 0.722E+02   0.159E+01 0.280E+00 -.800E+02   -.214E+00 -.380E-01 0.785E+01   -.385E-05 0.247E-04 0.279E-04
   -.245E-01 0.102E+00 -.707E+02   0.464E-01 -.108E+00 0.786E+02   -.265E-01 0.634E-02 -.789E+01   -.437E-05 0.795E-05 -.432E-04
   0.215E+02 0.936E+00 -.651E+02   -.246E+02 -.117E+01 0.722E+02   0.315E+01 0.231E+00 -.712E+01   -.162E-04 -.353E-04 -.580E-04
   -.214E+02 -.941E+00 0.651E+02   0.245E+02 0.118E+01 -.722E+02   -.314E+01 -.230E+00 0.713E+01   0.162E-04 0.356E-04 0.657E-04
   0.209E-01 -.984E-01 0.707E+02   -.422E-01 0.104E+00 -.786E+02   0.258E-01 -.578E-02 0.789E+01   0.515E-05 -.740E-05 0.461E-04
   0.138E+01 0.241E+00 -.722E+02   -.160E+01 -.279E+00 0.800E+02   0.215E+00 0.378E-01 -.785E+01   0.434E-05 -.249E-04 -.199E-04
 -----------------------------------------------------------------------------------------------
   0.249E-01 0.348E-02 0.136E-01   0.333E-13 0.262E-12 -.227E-12   -.237E-01 -.315E-02 -.139E-01   -.474E-04 0.327E-04 0.194E-03
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      2.81494      0.68922      0.50522         0.010046     -0.005690      0.001024
      2.95061      0.74618      7.35708        -0.004432     -0.004161      0.004820
      2.81076      0.66716     14.32358        -0.005392     -0.002480     -0.005135
      1.96665      7.60517      6.41111         0.006870      0.001522      0.006295
      1.82698      7.52620     13.37742         0.004902      0.002920     -0.002199
      1.96274      7.58342     20.22930        -0.009470      0.003338      0.000179
      7.50336      2.15072      0.45796         0.005133      0.009880     -0.007627
      7.44087      2.17688      7.36608         0.001777     -0.002155     -0.005972
      7.55518      2.12723     14.31245        -0.005195      0.016399      0.003510
     -2.77762      6.14527      6.42207         0.005935     -0.016002     -0.002793
     -2.66332      6.09564     13.36840        -0.000634      0.004147      0.009370
     -2.72598      6.12169     20.27659        -0.002993     -0.007884      0.009721
      3.95089      5.40710      0.44928         0.002548     -0.006276     -0.017276
      3.94618      5.34442      7.35950        -0.002140      0.001336     -0.003138
      3.94260      5.44859     14.29481        -0.000477      0.002230     -0.007663
      0.83493      2.82389      6.43969        -0.001010     -0.002621      0.010132
      0.83148      2.92795     13.37502        -0.000255     -0.000959      0.005430
      0.82656      2.86527     20.28523        -0.004890      0.006570      0.018572
      1.86354      7.55096      3.90723        -0.009075      0.005758      0.003922
      1.97951      7.62058     10.88290         0.000438     -0.015116     -0.011843
      1.84688      7.53986     17.72813         0.006283     -0.003618     -0.009696
      2.93049      0.73249      3.00641        -0.006169      0.002443      0.008917
      2.79792      0.65184      9.85165         0.000997      0.013227      0.010334
      2.91404      0.72140     16.82746         0.011468     -0.006756     -0.006547
     -2.68390      6.11972      3.92459        -0.009608      0.004011     -0.004245
     -2.78422      6.17300     10.87001        -0.008323     -0.011531      0.011945
     -2.77655      6.18082     17.77327        -0.005053     -0.007813     -0.007741
      7.55392      2.09174      2.96136         0.006739      0.009072      0.006200
      7.56184      2.09940      9.86452         0.009334      0.013454     -0.013498
      7.46146      2.15268     16.81000         0.011048     -0.001876      0.000788
      0.82702      2.88581      3.94008         0.003808     -0.000858     -0.009234
      0.82641      2.74912     10.87938        -0.000117     -0.006860      0.001916
      0.83663      2.77366     17.78382        -0.007311     -0.001587     -0.013978
      3.94086      5.49862      2.95072         0.006065      0.002419      0.012773
      3.95121      5.52327      9.85520        -0.001854      0.007652     -0.003153
      3.95051      5.38653     16.79449        -0.005538      0.000668      0.007007
     -0.85452      4.03214      1.73804         0.001809     -0.004826      0.002259
     -0.84080      4.02206      8.63124         0.003923     -0.003577      0.009088
     -0.84854      4.03872     15.57895         0.009000      0.002716     -0.006684
      5.62607      4.23360      5.15561        -0.000412      0.004264      0.006876
      5.61836      4.25036     12.10331         0.002525      0.009107     -0.008602
      5.63189      4.24034     18.99649         0.004541      0.009475     -0.002401
      1.70597      5.51201      1.70341        -0.004906     -0.017841     -0.002052
      1.71224      5.53833      8.62506         0.005207     -0.002294     -0.002518
      1.70680      5.50634     15.54763         0.001894     -0.007049     -0.000002
      3.07089      2.76601      5.18688        -0.011808      0.010324      0.000302
      3.06541      2.73400     12.10946        -0.012216      0.005335      0.002748
      3.07155      2.76050     19.03122        -0.002387      0.020382      0.000938
     -0.88057      6.98612      1.73873         0.001385      0.008001     -0.017622
     -0.87193      6.98366      8.61445         0.001469     -0.002636     -0.007125
     -0.85453      6.99546     15.55868        -0.002432      0.002157      0.010973
      5.63211      1.27710      5.17588         0.005128     -0.011327     -0.010780
      5.64953      1.28886     12.12007        -0.000336     -0.005652      0.008196
      5.65804      1.28639     18.99583        -0.000073     -0.015708      0.017170
      5.03221      1.01059      1.66873         0.000563      0.005060     -0.011961
      5.03137      1.01521      8.72138        -0.009110     -0.003817     -0.011219
      5.01320      1.04210     15.50039         0.012360      0.003143     -0.002892
     -0.23563      7.23044      5.23410        -0.014056     -0.005422      0.003065
     -0.25385      7.25724     12.01319         0.007652      0.001648      0.011782
     -0.25468      7.26188     19.06596        -0.002463     -0.007902      0.012616
      6.14509      3.80562      1.76523         0.010091     -0.007664      0.012367
      6.15179      3.84888      8.70975        -0.009670      0.003961      0.015099
      6.14619      3.84209     15.51662         0.005649     -0.004933     -0.003794
     -1.36860      4.43046      5.21799        -0.000865      0.002844      0.003898
     -1.37421      4.42355     12.02478         0.012124     -0.003281     -0.014449
     -1.36768      4.46686     18.96925        -0.005920      0.007107     -0.012613
      3.17910      3.41237      1.75625        -0.027184      0.024697     -0.002856
      3.14543      3.40821      8.72826        -0.009735     -0.001233     -0.000683
      3.15424      3.38947     15.51773        -0.018058      0.008957      0.000151
      1.62332      4.88286      5.21673         0.017087     -0.005019      0.000070
      1.63219      4.86419     12.00637         0.008235      0.004815      0.000124
      1.59823      4.86000     18.97832         0.025738     -0.021838      0.002156
      0.05702      0.00484      1.61000        -0.001827     -0.002005     -0.003429
      0.00067      0.00283      8.26584         0.001749     -0.002185      0.004697
     -4.79069      8.26782     15.79519        -0.002551     -0.001989     -0.008534
      0.01600      0.00459      4.93942         0.002467      0.001997      0.007277
     -4.77528      8.26962     12.46865        -0.001833      0.002070     -0.003400
     -0.05584     -0.00492     19.12461         0.001100      0.002191      0.004590
      1.20750      2.13654      1.77866         0.006371     -0.000323      0.001174
      1.18768      2.04205      8.65058        -0.000761      0.004008     -0.000521
      1.18365      2.07097     15.54729         0.007689      0.002769     -0.000146
      3.59385      6.20143      5.18726        -0.006624     -0.003740     -0.000122
      3.58986      6.23040     12.08398         0.001796     -0.004574      0.000141
      3.56991      6.13558     18.95581        -0.004869     -0.000145     -0.000842
      7.19024     -0.00981      1.72148        -0.001969     -0.000927      0.013552
      7.19222      0.00302      8.64645         0.003530     -0.000523      0.000042
      7.14226      0.00510     15.53935         0.002296     -0.002181     -0.005250
      2.41131     -0.00505      5.19520        -0.001738      0.002984      0.005437
     -2.41471      8.26941     12.08812        -0.003348      0.002063     -0.000233
      2.36319      0.00978     19.01323         0.001749      0.002195     -0.013158
     -3.56100      6.15071      1.76228         0.006830     -0.000713      0.003262
      5.95537      6.22862      8.64463        -0.005359     -0.005405      0.000272
     -3.58000      6.20386     15.53755        -0.002046     -0.001563     -0.002395
     -1.19463      2.06859      5.19701         0.001139      0.001529      0.002553
     -1.17778      2.04388     12.08994         0.004391      0.004700     -0.000690
     -1.21375      2.12186     18.97221        -0.007837     -0.000221     -0.002642
      0.00316      5.50025      6.92769        -0.007687     -0.006306      0.000557
      0.00259      5.50996     13.81189        -0.006676     -0.003851     -0.001014
     -0.01828      5.50268      0.01229        -0.008340      0.001099     -0.003877
      4.77500      2.76248      6.92267         0.006854      0.003794      0.000827
      4.77448      2.77225     13.80691         0.007556      0.006578     -0.001745
      4.79565      2.76967     20.72225         0.008663     -0.000932      0.004617
      4.76032      2.70735      3.47033         0.005627      0.000979      0.009228
      4.78526      2.75361     10.40395        -0.002677      0.003218     -0.001305
      4.77169      2.74628     17.27378         0.005806     -0.009637     -0.007495
      0.00576      5.52611      3.46076        -0.005534      0.009987      0.008219
     -0.00765      5.51885     10.33063         0.002679     -0.003151      0.001142
      0.01721      5.56517     17.26426        -0.005583     -0.000623     -0.009599
      3.66980      0.24679      1.72656        -0.018996      0.000607      0.013013
      3.67472      0.24482      8.63605         0.013017      0.010796      0.004843
      3.66597      0.25167     15.55156        -0.024811      0.008189      0.019705
      1.11166      8.02067      5.18305         0.019865      0.003810     -0.018611
      1.10280      8.02746     12.09854        -0.013816      0.002541     -0.006936
      1.10770      8.02552     19.00805         0.018828      0.012153     -0.015052
      7.50753      3.03909      1.73136        -0.012630     -0.000285     -0.016296
      7.49701      3.05777      8.64308         0.003163     -0.002315     -0.003535
      7.50070      3.06336     15.55144        -0.015653     -0.004752      0.010148
     -2.72295      5.20916      5.18309         0.000994     -0.002356     -0.007623
     -2.71927      5.21481     12.09149        -0.014164     -0.007849      0.001386
     -2.72993      5.23347     19.00320        -0.000923     -0.006591      0.015088
      3.16071      4.97597      1.71419         0.012015     -0.016380     -0.000308
      3.15536      4.96824      8.64186         0.008810      0.002460     -0.003423
      3.15152      4.95155     15.53568         0.022056      0.000213      0.000935
      1.62591      3.32089      5.19883        -0.009197     -0.006463     -0.001533
      1.62213      3.30427     12.09268         0.002394     -0.010298      0.003323
      1.61658      3.29647     19.02033        -0.000591      0.010531      0.002005
      0.04295      0.00961      3.95997         0.001705     -0.000236     -0.009635
     -4.77181      8.26864     13.44668        -0.004637      0.000656      0.003126
      9.10451     -0.03344     20.02043         0.003542     -0.004604     -0.003587
      0.44727      0.03330      0.71352        -0.002909      0.004600      0.002377
      9.54945      0.00374      7.28783         0.004445     -0.000558     -0.004178
     -4.81773      8.26283     16.77462        -0.001746      0.000184      0.010839
 -----------------------------------------------------------------------------------
    total drift:                                0.001206      0.000359     -0.000128


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -934.62863996 eV

  energy  without entropy=     -934.62863996  energy(sigma->0) =     -934.62863996
 
 d Force = 0.1400591E-03[-0.242E-04, 0.304E-03]  d Energy = 0.1380422E-03 0.202E-05
 d Force =-0.7149740E-01[-0.713E-01,-0.716E-01]  d Ewald  =-0.7149394E-01-0.346E-05


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.04: real time    0.04


--------------------------------------------------------------------------------------------------------


 stress matrix after NEB project (eV)
    -46.78012      0.58202      0.38589
      0.58202    -44.12032     -0.23201
      0.38589     -0.23201    -45.71089
  FORCES: max atom, RMS     0.036839    0.013626
  FORCE total and by dimension    0.156552    0.027184
  Stress total and by dimension   78.902153   46.780119


--------------------------------------------------------------------------------------------------------


    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   :      61323.66 KBytes
  max/ min on nodes  :       5747.35       4784.84

    ORTHCH:  cpu time    0.25: real time    0.25
     LOOP+:  cpu time   12.50: real time   12.56


----------------------------------------- Iteration   67(   1)  ---------------------------------------


    POTLOK:  cpu time    0.03: real time    0.03
    SETDIJ:  cpu time    0.01: real time    0.01
     EDDAV:  cpu time    1.74: real time    1.74
       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    1.83: real time    1.83

 eigenvalue-minimisations  :  4176
 total energy-change (2. order) :-0.3975020E-04  (-0.1034693E-01)
 number of electron     864.0000008 magnetization 
 augmentation part      122.8595745 magnetization 

 Broyden mixing:
  rms(total) = 0.80460E-02    rms(broyden)= 0.80185E-02
  rms(prec ) = 0.81505E-02
  weight for this iteration     100.00

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      3158.96111844
  Ewald energy   TEWEN  =    -49542.80372712
  -Hartree energ DENC   =    -17289.08649041
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      3631.58059303
  PAW double counting   =    101741.75516085  -101738.00149349
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -8039.72012492
  atomic energy  EATOM  =     67142.68628395
  ---------------------------------------------------
  free energy    TOTEN  =      -934.62867967 eV

  energy without entropy =     -934.62867967  energy(sigma->0) =     -934.62867967


--------------------------------------------------------------------------------------------------------




----------------------------------------- Iteration   67(   2)  ---------------------------------------


    POTLOK:  cpu time    0.03: real time    0.03
    SETDIJ:  cpu time    0.01: real time    0.01
    EDDIAG:  cpu time    0.34: real time    0.34
  RMM-DIIS:  cpu time    0.72: real time    0.73
    ORTHCH:  cpu time    0.12: real time    0.12
       DOS:  cpu time    0.00: real time    0.00
    CHARGE:  cpu time    0.04: real time    0.05
    MIXING:  cpu time    0.00: real time    0.00
    --------------------------------------------
      LOOP:  cpu time    1.27: real time    1.28

 eigenvalue-minimisations  :  4176
 total energy-change (2. order) :-0.2442541E-03  (-0.2750823E-03)
 number of electron     864.0000008 magnetization 
 augmentation part      122.8595554 magnetization 

 Broyden mixing:
  rms(total) = 0.28637E-02    rms(broyden)= 0.28537E-02
  rms(prec ) = 0.30004E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.0070
  1.0070

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      3158.96111844
  Ewald energy   TEWEN  =    -49542.80372712
  -Hartree energ DENC   =    -17289.08858376
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      3631.58109090
  PAW double counting   =    101743.14090359  -101739.38698271
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -8039.71902721
  atomic energy  EATOM  =     67142.68628395
  ---------------------------------------------------
  free energy    TOTEN  =      -934.62892392 eV

  energy without entropy =     -934.62892392  energy(sigma->0) =     -934.62892392


--------------------------------------------------------------------------------------------------------




----------------------------------------- Iteration   67(   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    0.05
    MIXING:  cpu time    0.00: real time    0.00
    --------------------------------------------
      LOOP:  cpu time    1.40: real time    1.41

 eigenvalue-minimisations  :  4869
 total energy-change (2. order) : 0.1776179E-04  (-0.8511342E-05)
 number of electron     864.0000008 magnetization 
 augmentation part      122.8596118 magnetization 

 Broyden mixing:
  rms(total) = 0.17126E-02    rms(broyden)= 0.17111E-02
  rms(prec ) = 0.18025E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.6131
  1.0424  2.1838

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      3158.96111844
  Ewald energy   TEWEN  =    -49542.80372712
  -Hartree energ DENC   =    -17289.08292668
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      3631.58090671
  PAW double counting   =    101743.36080543  -101739.60699055
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -8039.72437633
  atomic energy  EATOM  =     67142.68628395
  ---------------------------------------------------
  free energy    TOTEN  =      -934.62890616 eV

  energy without entropy =     -934.62890616  energy(sigma->0) =     -934.62890616


--------------------------------------------------------------------------------------------------------




----------------------------------------- Iteration   67(   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    0.73: real time    0.73
    ORTHCH:  cpu time    0.12: real time    0.12
       DOS:  cpu time    0.00: real time    0.00
    CHARGE:  cpu time    0.05: real time    0.05
    MIXING:  cpu time    0.00: real time    0.00
    --------------------------------------------
      LOOP:  cpu time    1.27: real time    1.28

 eigenvalue-minimisations  :  4121
 total energy-change (2. order) : 0.5200374E-05  (-0.3785384E-05)
 number of electron     864.0000008 magnetization 
 augmentation part      122.8596585 magnetization 

 Broyden mixing:
  rms(total) = 0.44362E-03    rms(broyden)= 0.44280E-03
  rms(prec ) = 0.46783E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.3754
  2.1397  0.9932  0.9932

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      3158.96111844
  Ewald energy   TEWEN  =    -49542.80372712
  -Hartree energ DENC   =    -17289.07978443
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      3631.58098141
  PAW double counting   =    101743.65414249  -101739.90074384
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -8039.72717186
  atomic energy  EATOM  =     67142.68628395
  ---------------------------------------------------
  free energy    TOTEN  =      -934.62890096 eV

  energy without entropy =     -934.62890096  energy(sigma->0) =     -934.62890096


--------------------------------------------------------------------------------------------------------




----------------------------------------- Iteration   67(   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    0.50: real time    0.50
    ORTHCH:  cpu time    0.12: real time    0.12
       DOS:  cpu time    0.00: real time    0.00
    --------------------------------------------
      LOOP:  cpu time    1.00: real time    1.01

 eigenvalue-minimisations  :  2661
 total energy-change (2. order) : 0.6265182E-06  (-0.2082310E-06)
 number of electron     864.0000008 magnetization 
 augmentation part      122.8596585 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      3158.96111844
  Ewald energy   TEWEN  =    -49542.80372712
  -Hartree energ DENC   =    -17289.08008593
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      3631.58100176
  PAW double counting   =    101743.68929497  -101739.93594132
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -8039.72684509
  atomic energy  EATOM  =     67142.68628395
  ---------------------------------------------------
  free energy    TOTEN  =      -934.62890033 eV

  energy without entropy =     -934.62890033  energy(sigma->0) =     -934.62890033


--------------------------------------------------------------------------------------------------------




 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 -71.5146       2 -71.4692       3 -71.4804       4 -71.4802       5 -71.4697
       6 -71.5150       7 -71.5079       8 -71.4622       9 -71.4870      10 -71.4865
      11 -71.4627      12 -71.5082      13 -71.4976      14 -71.4516      15 -71.5057
      16 -71.5053      17 -71.4518      18 -71.4979      19 -71.4629      20 -71.4854
      21 -71.5049      22 -71.5045      23 -71.4853      24 -71.4631      25 -71.4864
      26 -71.4908      27 -71.5375      28 -71.5372      29 -71.4907      30 -71.4869
      31 -71.5105      32 -71.4825      33 -71.5139      34 -71.5132      35 -71.4824
      36 -71.5110      37 -71.7566      38 -71.7320      39 -71.6870      40 -71.6865
      41 -71.7319      42 -71.7566      43 -71.7427      44 -71.7283      45 -71.7097
      46 -71.7093      47 -71.7282      48 -71.7429      49 -71.7142      50 -71.7303
      51 -71.7050      52 -71.7047      53 -71.7303      54 -71.7144      55 -71.6993
      56 -71.6950      57 -71.6920      58 -71.6914      59 -71.6954      60 -71.6997
      61 -71.7558      62 -71.6909      63 -71.6902      64 -71.6899      65 -71.6914
      66 -71.7565      67 -71.7442      68 -71.6871      69 -71.6991      70 -71.6986
      71 -71.6874      72 -71.7449      73 -71.3169      74 -71.0873      75 -71.1500
      76 -71.1499      77 -71.0876      78 -71.3174      79 -44.6624      80 -44.5848
      81 -44.6211      82 -44.6207      83 -44.5849      84 -44.6627      85 -44.7042
      86 -44.5975      87 -44.6059      88 -44.6054      89 -44.5976      90 -44.7047
      91 -44.6169      92 -44.5883      93 -44.6350      94 -44.6346      95 -44.5884
      96 -44.6172      97 -44.7909      98 -44.9464      99 -44.8857     100 -44.9460
     101 -44.7912     102 -44.8855     103 -44.8387     104 -44.8620     105 -44.9005
     106 -44.9001     107 -44.8623     108 -44.8392     109 -86.5591     110 -86.5413
     111 -86.5320     112 -86.5317     113 -86.5416     114 -86.5595     115 -86.5851
     116 -86.5395     117 -86.5332     118 -86.5328     119 -86.5398     120 -86.5854
     121 -86.5704     122 -86.5363     123 -86.5489     124 -86.5485     125 -86.5364
     126 -86.5709     127 -35.7992     128 -35.7650     129 -36.2072     130 -36.2065
     131 -35.7648     132 -35.7994
 
 
 
 E-fermi :   2.0564     XC(G=0): -10.0062     alpha+bet :-11.5698


 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -36.0533      2.00000
      2     -36.0528      2.00000
      3     -36.0168      2.00000
      4     -36.0165      2.00000
      5     -35.9992      2.00000
      6     -35.9991      2.00000
      7     -35.9837      2.00000
      8     -35.9834      2.00000
      9     -35.9568      2.00000
     10     -35.9563      2.00000
     11     -35.9136      2.00000
     12     -35.9133      2.00000
     13     -35.8238      2.00000
     14     -35.8232      2.00000
     15     -35.7906      2.00000
     16     -35.7902      2.00000
     17     -35.7577      2.00000
     18     -35.7572      2.00000
     19     -35.7473      2.00000
     20     -35.7469      2.00000
     21     -35.7435      2.00000
     22     -35.7432      2.00000
     23     -35.7309      2.00000
     24     -35.7304      2.00000
     25     -35.7210      2.00000
     26     -35.7203      2.00000
     27     -35.7118      2.00000
     28     -35.7116      2.00000
     29     -35.7087      2.00000
     30     -35.7078      2.00000
     31     -18.3223      2.00000
     32     -18.3004      2.00000
     33     -18.2943      2.00000
     34     -18.2852      2.00000
     35     -18.2719      2.00000
     36     -18.2588      2.00000
     37     -18.2537      2.00000
     38     -18.2452      2.00000
     39     -18.2448      2.00000
     40     -18.2219      2.00000
     41     -18.2217      2.00000
     42     -18.1716      2.00000
     43     -18.1682      2.00000
     44     -18.1548      2.00000
     45     -18.1516      2.00000
     46     -18.1478      2.00000
     47     -18.0715      2.00000
     48     -18.0628      2.00000
     49     -17.5644      2.00000
     50     -17.4522      2.00000
     51     -17.4428      2.00000
     52     -17.3012      2.00000
     53     -17.2964      2.00000
     54     -17.2718      2.00000
     55     -17.2456      2.00000
     56     -17.2441      2.00000
     57     -17.2338      2.00000
     58     -17.2329      2.00000
     59     -17.2273      2.00000
     60     -17.2268      2.00000
     61     -17.2112      2.00000
     62     -17.1847      2.00000
     63     -17.1840      2.00000
     64     -17.1801      2.00000
     65     -17.1800      2.00000
     66     -17.1735      2.00000
     67     -17.1610      2.00000
     68     -17.1474      2.00000
     69     -17.1303      2.00000
     70     -17.1118      2.00000
     71     -17.1070      2.00000
     72     -17.1053      2.00000
     73     -17.0876      2.00000
     74     -17.0858      2.00000
     75     -17.0816      2.00000
     76     -17.0763      2.00000
     77     -17.0747      2.00000
     78     -17.0719      2.00000
     79     -17.0698      2.00000
     80     -17.0544      2.00000
     81     -17.0527      2.00000
     82     -17.0452      2.00000
     83     -17.0444      2.00000
     84     -17.0390      2.00000
     85     -17.0382      2.00000
     86     -17.0285      2.00000
     87     -17.0281      2.00000
     88     -17.0038      2.00000
     89     -16.9923      2.00000
     90     -16.9624      2.00000
     91     -16.9615      2.00000
     92     -16.9510      2.00000
     93     -16.9348      2.00000
     94     -16.9314      2.00000
     95     -16.9241      2.00000
     96     -16.9238      2.00000
     97     -16.9126      2.00000
     98     -16.8959      2.00000
     99     -16.8918      2.00000
    100     -16.8900      2.00000
    101     -16.8873      2.00000
    102     -16.8821      2.00000
    103     -16.8803      2.00000
    104     -16.8767      2.00000
    105     -16.8725      2.00000
    106     -16.8661      2.00000
    107     -16.8635      2.00000
    108     -16.8619      2.00000
    109     -16.8576      2.00000
    110     -16.8509      2.00000
    111     -16.8493      2.00000
    112     -16.8456      2.00000
    113     -16.8418      2.00000
    114     -16.8384      2.00000
    115     -16.8353      2.00000
    116     -16.8043      2.00000
    117     -16.8012      2.00000
    118     -16.7912      2.00000
    119     -16.7809      2.00000
    120     -16.7748      2.00000
    121     -16.7698      2.00000
    122     -16.7376      2.00000
    123     -16.7306      2.00000
    124     -16.6993      2.00000
    125     -16.6971      2.00000
    126     -16.6953      2.00000
    127     -16.6880      2.00000
    128     -16.6836      2.00000
    129     -16.6806      2.00000
    130     -16.6749      2.00000
    131     -16.6438      2.00000
    132     -16.6429      2.00000
    133     -16.6399      2.00000
    134     -16.6314      2.00000
    135     -16.6143      2.00000
    136     -16.6108      2.00000
    137     -16.5943      2.00000
    138     -16.5908      2.00000
    139     -15.5869      2.00000
    140     -15.4459      2.00000
    141     -15.4430      2.00000
    142     -15.4347      2.00000
    143     -15.4228      2.00000
    144     -15.3895      2.00000
    145     -15.3831      2.00000
    146     -15.3812      2.00000
    147     -15.3717      2.00000
    148     -15.3585      2.00000
    149     -15.3515      2.00000
    150     -15.3487      2.00000
    151     -15.3239      2.00000
    152     -15.3176      2.00000
    153     -15.3149      2.00000
    154     -15.3031      2.00000
    155     -15.2516      2.00000
    156     -15.2460      2.00000
    157     -15.2381      2.00000
    158     -15.2342      2.00000
    159     -15.2306      2.00000
    160     -15.2226      2.00000
    161     -15.2209      2.00000
    162     -15.2057      2.00000
    163     -15.2033      2.00000
    164     -15.1919      2.00000
    165     -15.1890      2.00000
    166     -15.1880      2.00000
    167     -15.1816      2.00000
    168     -15.1773      2.00000
    169     -15.1700      2.00000
    170     -15.1687      2.00000
    171     -15.1680      2.00000
    172     -15.1614      2.00000
    173     -15.1448      2.00000
    174     -15.1394      2.00000
    175     -15.1092      2.00000
    176     -15.0989      2.00000
    177     -15.0935      2.00000
    178     -15.0873      2.00000
    179     -15.0827      2.00000
    180     -15.0826      2.00000
    181     -15.0793      2.00000
    182     -15.0567      2.00000
    183     -15.0534      2.00000
    184     -15.0419      2.00000
    185     -15.0392      2.00000
    186     -15.0351      2.00000
    187     -15.0309      2.00000
    188     -15.0163      2.00000
    189     -15.0111      2.00000
    190     -14.9649      2.00000
    191     -14.9491      2.00000
    192     -14.9483      2.00000
    193     -14.9307      2.00000
    194     -14.8050      2.00000
    195     -14.7432      2.00000
    196     -14.7205      2.00000
    197     -14.6530      2.00000
    198     -14.6398      2.00000
    199      -5.3284      2.00000
    200      -5.1840      2.00000
    201      -5.1756      2.00000
    202      -5.0016      2.00000
    203      -4.9974      2.00000
    204      -4.9357      2.00000
    205      -4.9248      2.00000
    206      -4.9144      2.00000
    207      -4.9062      2.00000
    208      -4.9058      2.00000
    209      -4.8925      2.00000
    210      -4.8553      2.00000
    211      -4.8458      2.00000
    212      -4.8269      2.00000
    213      -4.8193      2.00000
    214      -4.8186      2.00000
    215      -4.8167      2.00000
    216      -4.8129      2.00000
    217      -3.2905      2.00000
    218      -3.1326      2.00000
    219      -3.0823      2.00000
    220      -3.0745      2.00000
    221      -3.0377      2.00000
    222      -3.0204      2.00000
    223      -3.0196      2.00000
    224      -3.0183      2.00000
    225      -3.0027      2.00000
    226      -2.9952      2.00000
    227      -2.9949      2.00000
    228      -2.9792      2.00000
    229      -2.9784      2.00000
    230      -2.9698      2.00000
    231      -2.9634      2.00000
    232      -2.9326      2.00000
    233      -2.9282      2.00000
    234      -2.9259      2.00000
    235      -2.8659      2.00000
    236      -2.8419      2.00000
    237      -2.8156      2.00000
    238      -2.7800      2.00000
    239      -2.7736      2.00000
    240      -2.7530      2.00000
    241      -2.7482      2.00000
    242      -2.7167      2.00000
    243      -2.6932      2.00000
    244      -2.6599      2.00000
    245      -2.6527      2.00000
    246      -2.6395      2.00000
    247      -2.6387      2.00000
    248      -2.6321      2.00000
    249      -2.6062      2.00000
    250      -2.6010      2.00000
    251      -2.5733      2.00000
    252      -2.5586      2.00000
    253      -2.5525      2.00000
    254      -2.5486      2.00000
    255      -2.5446      2.00000
    256      -2.5409      2.00000
    257      -2.4888      2.00000
    258      -2.4799      2.00000
    259      -2.4714      2.00000
    260      -2.4650      2.00000
    261      -2.4594      2.00000
    262      -2.4505      2.00000
    263      -2.4431      2.00000
    264      -2.4382      2.00000
    265      -2.4197      2.00000
    266      -2.4175      2.00000
    267      -2.4129      2.00000
    268      -2.4106      2.00000
    269      -2.4008      2.00000
    270      -2.3569      2.00000
    271      -2.3385      2.00000
    272      -2.3177      2.00000
    273      -2.3134      2.00000
    274      -2.1545      2.00000
    275      -1.8701      2.00000
    276      -1.7600      2.00000
    277      -1.1071      2.00000
    278      -1.0886      2.00000
    279      -1.0841      2.00000
    280      -1.0626      2.00000
    281      -1.0425      2.00000
    282      -1.0081      2.00000
    283      -0.8873      2.00000
    284      -0.8697      2.00000
    285      -0.8684      2.00000
    286      -0.8611      2.00000
    287      -0.7929      2.00000
    288      -0.7858      2.00000
    289      -0.7419      2.00000
    290      -0.7390      2.00000
    291      -0.7177      2.00000
    292      -0.6941      2.00000
    293      -0.6843      2.00000
    294      -0.6793      2.00000
    295      -0.6744      2.00000
    296      -0.6681      2.00000
    297      -0.6601      2.00000
    298      -0.6140      2.00000
    299      -0.5284      2.00000
    300      -0.5179      2.00000
    301      -0.5104      2.00000
    302      -0.5086      2.00000
    303      -0.5045      2.00000
    304      -0.4972      2.00000
    305      -0.4895      2.00000
    306      -0.4675      2.00000
    307      -0.4631      2.00000
    308      -0.4618      2.00000
    309      -0.4594      2.00000
    310      -0.4497      2.00000
    311      -0.4353      2.00000
    312      -0.4041      2.00000
    313      -0.3988      2.00000
    314      -0.3851      2.00000
    315      -0.3692      2.00000
    316      -0.3528      2.00000
    317      -0.3528      2.00000
    318      -0.3487      2.00000
    319      -0.3453      2.00000
    320      -0.3314      2.00000
    321      -0.3172      2.00000
    322      -0.3116      2.00000
    323      -0.3007      2.00000
    324      -0.2760      2.00000
    325      -0.2650      2.00000
    326      -0.2646      2.00000
    327      -0.2578      2.00000
    328      -0.2449      2.00000
    329      -0.0645      2.00000
    330      -0.0532      2.00000
    331       0.0123      2.00000
    332       0.0192      2.00000
    333       0.0398      2.00000
    334       0.0460      2.00000
    335       0.0467      2.00000
    336       0.0499      2.00000
    337       0.0512      2.00000
    338       0.0939      2.00000
    339       0.1039      2.00000
    340       0.1219      2.00000
    341       0.1226      2.00000
    342       0.1291      2.00000
    343       0.1419      2.00000
    344       0.1785      2.00000
    345       0.1790      2.00000
    346       0.1795      2.00000
    347       0.1950      2.00000
    348       0.2001      2.00000
    349       0.2015      2.00000
    350       0.2033      2.00000
    351       0.2327      2.00000
    352       0.2374      2.00000
    353       0.2553      2.00000
    354       0.2702      2.00000
    355       0.2725      2.00000
    356       0.2813      2.00000
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    358       0.3071      2.00000
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    360       0.3900      2.00000
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    370       0.9358      2.00000
    371       0.9529      2.00000
    372       0.9662      2.00000
    373       0.9720      2.00000
    374       0.9756      2.00000
    375       0.9891      2.00000
    376       0.9955      2.00000
    377       1.0221      2.00000
    378       1.0331      2.00000
    379       1.0637      2.00000
    380       1.1172      2.00000
    381       1.1384      2.00000
    382       1.1881      2.00000
    383       1.1926      2.00000
    384       1.2077      2.00000
    385       1.2371      2.00000
    386       1.2467      2.00000
    387       1.2505      2.00000
    388       1.2536      2.00000
    389       1.2564      2.00000
    390       1.2609      2.00000
    391       1.2657      2.00000
    392       1.2702      2.00000
    393       1.2960      2.00000
    394       1.3043      2.00000
    395       1.3103      2.00000
    396       1.3112      2.00000
    397       1.3142      2.00000
    398       1.3373      2.00000
    399       1.3580      2.00000
    400       1.3782      2.00000
    401       1.3880      2.00000
    402       1.3929      2.00000
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    404       1.4223      2.00000
    405       1.4275      2.00000
    406       1.4474      2.00000
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    408       1.4781      2.00000
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    410       1.5234      2.00000
    411       1.5362      2.00000
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    413       1.5668      2.00000
    414       1.5762      2.00000
    415       1.6243      2.00000
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    428       1.7428      2.00000
    429       1.7738      2.00000
    430       1.7785      2.00000
    431       1.8043      2.00000
    432       1.8104      2.00000
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    513       9.7036      0.00000
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    515       9.7454      0.00000
    516       9.7554      0.00000
    517       9.7664      0.00000
    518       9.7880      0.00000
    519       9.8029      0.00000
    520       9.8435      0.00000
    521       9.8448      0.00000
    522       9.8697      0.00000

 k-point     3 :       0.0000    0.5000    0.0000
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      2     -36.0528      2.00000
      3     -36.0167      2.00000
      4     -36.0165      2.00000
      5     -35.9992      2.00000
      6     -35.9991      2.00000
      7     -35.9837      2.00000
      8     -35.9834      2.00000
      9     -35.9568      2.00000
     10     -35.9563      2.00000
     11     -35.9136      2.00000
     12     -35.9133      2.00000
     13     -35.8238      2.00000
     14     -35.8232      2.00000
     15     -35.7906      2.00000
     16     -35.7902      2.00000
     17     -35.7577      2.00000
     18     -35.7572      2.00000
     19     -35.7473      2.00000
     20     -35.7469      2.00000
     21     -35.7435      2.00000
     22     -35.7432      2.00000
     23     -35.7309      2.00000
     24     -35.7304      2.00000
     25     -35.7210      2.00000
     26     -35.7203      2.00000
     27     -35.7118      2.00000
     28     -35.7116      2.00000
     29     -35.7087      2.00000
     30     -35.7078      2.00000
     31     -18.3213      2.00000
     32     -18.3078      2.00000
     33     -18.2994      2.00000
     34     -18.2974      2.00000
     35     -18.2821      2.00000
     36     -18.2745      2.00000
     37     -18.2621      2.00000
     38     -18.2372      2.00000
     39     -18.2286      2.00000
     40     -18.2118      2.00000
     41     -18.2078      2.00000
     42     -18.2066      2.00000
     43     -18.1613      2.00000
     44     -18.1586      2.00000
     45     -18.1346      2.00000
     46     -18.1303      2.00000
     47     -18.1173      2.00000
     48     -18.0323      2.00000
     49     -17.4126      2.00000
     50     -17.3973      2.00000
     51     -17.3719      2.00000
     52     -17.3635      2.00000
     53     -17.3495      2.00000
     54     -17.3479      2.00000
     55     -17.2662      2.00000
     56     -17.2492      2.00000
     57     -17.2392      2.00000
     58     -17.2374      2.00000
     59     -17.2215      2.00000
     60     -17.2125      2.00000
     61     -17.2113      2.00000
     62     -17.2014      2.00000
     63     -17.1889      2.00000
     64     -17.1878      2.00000
     65     -17.1800      2.00000
     66     -17.1617      2.00000
     67     -17.1501      2.00000
     68     -17.1478      2.00000
     69     -17.1370      2.00000
     70     -17.1267      2.00000
     71     -17.1255      2.00000
     72     -17.1188      2.00000
     73     -17.1156      2.00000
     74     -17.1100      2.00000
     75     -17.1029      2.00000
     76     -17.0813      2.00000
     77     -17.0769      2.00000
     78     -17.0608      2.00000
     79     -17.0573      2.00000
     80     -17.0514      2.00000
     81     -17.0489      2.00000
     82     -17.0430      2.00000
     83     -17.0420      2.00000
     84     -17.0340      2.00000
     85     -17.0156      2.00000
     86     -17.0148      2.00000
     87     -17.0041      2.00000
     88     -16.9906      2.00000
     89     -16.9842      2.00000
     90     -16.9752      2.00000
     91     -16.9545      2.00000
     92     -16.9514      2.00000
     93     -16.9376      2.00000
     94     -16.9336      2.00000
     95     -16.9220      2.00000
     96     -16.9179      2.00000
     97     -16.9101      2.00000
     98     -16.9043      2.00000
     99     -16.8974      2.00000
    100     -16.8974      2.00000
    101     -16.8907      2.00000
    102     -16.8867      2.00000
    103     -16.8843      2.00000
    104     -16.8772      2.00000
    105     -16.8739      2.00000
    106     -16.8735      2.00000
    107     -16.8654      2.00000
    108     -16.8588      2.00000
    109     -16.8485      2.00000
    110     -16.8466      2.00000
    111     -16.8445      2.00000
    112     -16.8426      2.00000
    113     -16.8415      2.00000
    114     -16.8325      2.00000
    115     -16.8157      2.00000
    116     -16.8028      2.00000
    117     -16.7995      2.00000
    118     -16.7946      2.00000
    119     -16.7821      2.00000
    120     -16.7806      2.00000
    121     -16.7723      2.00000
    122     -16.7668      2.00000
    123     -16.7307      2.00000
    124     -16.7207      2.00000
    125     -16.7190      2.00000
    126     -16.7050      2.00000
    127     -16.6847      2.00000
    128     -16.6760      2.00000
    129     -16.6632      2.00000
    130     -16.6601      2.00000
    131     -16.6425      2.00000
    132     -16.6418      2.00000
    133     -16.6251      2.00000
    134     -16.6215      2.00000
    135     -16.6166      2.00000
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    139     -15.5200      2.00000
    140     -15.4881      2.00000
    141     -15.4340      2.00000
    142     -15.4243      2.00000
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    144     -15.4196      2.00000
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    148     -15.3518      2.00000
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    150     -15.3414      2.00000
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    158     -15.2618      2.00000
    159     -15.2484      2.00000
    160     -15.2426      2.00000
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    162     -15.2148      2.00000
    163     -15.2124      2.00000
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    165     -15.1971      2.00000
    166     -15.1909      2.00000
    167     -15.1714      2.00000
    168     -15.1688      2.00000
    169     -15.1621      2.00000
    170     -15.1568      2.00000
    171     -15.1393      2.00000
    172     -15.1319      2.00000
    173     -15.1130      2.00000
    174     -15.1091      2.00000
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    176     -15.0876      2.00000
    177     -15.0858      2.00000
    178     -15.0799      2.00000
    179     -15.0779      2.00000
    180     -15.0693      2.00000
    181     -15.0596      2.00000
    182     -15.0583      2.00000
    183     -15.0534      2.00000
    184     -15.0512      2.00000
    185     -15.0480      2.00000
    186     -15.0370      2.00000
    187     -15.0334      2.00000
    188     -14.9980      2.00000
    189     -14.9969      2.00000
    190     -14.9729      2.00000
    191     -14.9697      2.00000
    192     -14.9493      2.00000
    193     -14.9033      2.00000
    194     -14.7937      2.00000
    195     -14.7270      2.00000
    196     -14.7150      2.00000
    197     -14.6528      2.00000
    198     -14.6431      2.00000
    199      -5.1990      2.00000
    200      -5.1209      2.00000
    201      -5.0894      2.00000
    202      -5.0772      2.00000
    203      -5.0051      2.00000
    204      -4.9980      2.00000
    205      -4.9909      2.00000
    206      -4.9409      2.00000
    207      -4.9261      2.00000
    208      -4.9210      2.00000
    209      -4.9077      2.00000
    210      -4.9043      2.00000
    211      -4.8552      2.00000
    212      -4.8397      2.00000
    213      -4.8287      2.00000
    214      -4.7960      2.00000
    215      -4.7780      2.00000
    216      -4.7383      2.00000
    217      -3.3003      2.00000
    218      -3.2740      2.00000
    219      -3.2498      2.00000
    220      -3.2169      2.00000
    221      -3.2066      2.00000
    222      -3.1941      2.00000
    223      -3.1900      2.00000
    224      -3.0246      2.00000
    225      -2.9922      2.00000
    226      -2.9919      2.00000
    227      -2.9692      2.00000
    228      -2.9580      2.00000
    229      -2.9517      2.00000
    230      -2.9191      2.00000
    231      -2.8806      2.00000
    232      -2.8796      2.00000
    233      -2.8709      2.00000
    234      -2.8684      2.00000
    235      -2.8554      2.00000
    236      -2.8512      2.00000
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    238      -2.8294      2.00000
    239      -2.8209      2.00000
    240      -2.7971      2.00000
    241      -2.7935      2.00000
    242      -2.7803      2.00000
    243      -2.7375      2.00000
    244      -2.6807      2.00000
    245      -2.6597      2.00000
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    255      -2.4891      2.00000
    256      -2.4766      2.00000
    257      -2.4545      2.00000
    258      -2.4544      2.00000
    259      -2.4464      2.00000
    260      -2.4373      2.00000
    261      -2.4271      2.00000
    262      -2.4245      2.00000
    263      -2.4091      2.00000
    264      -2.3730      2.00000
    265      -2.3719      2.00000
    266      -2.3546      2.00000
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    280      -0.9825      2.00000
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    284      -0.8499      2.00000
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    294      -0.6194      2.00000
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    296      -0.5903      2.00000
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    300      -0.5511      2.00000
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    315      -0.3915      2.00000
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    319      -0.3205      2.00000
    320      -0.3102      2.00000
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    336      -0.0393      2.00000
    337       0.0396      2.00000
    338       0.0491      2.00000
    339       0.0690      2.00000
    340       0.0988      2.00000
    341       0.1012      2.00000
    342       0.1069      2.00000
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    344       0.1529      2.00000
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    349       0.2093      2.00000
    350       0.2247      2.00000
    351       0.2293      2.00000
    352       0.2359      2.00000
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    354       0.3039      2.00000
    355       0.3216      2.00000
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    360       0.4623      2.00000
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    365       0.5188      2.00000
    366       0.5639      2.00000
    367       0.8641      2.00000
    368       0.8916      2.00000
    369       0.9019      2.00000
    370       0.9074      2.00000
    371       0.9446      2.00000
    372       0.9596      2.00000
    373       0.9904      2.00000
    374       1.0221      2.00000
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    376       1.0790      2.00000
    377       1.0929      2.00000
    378       1.1027      2.00000
    379       1.1129      2.00000
    380       1.1376      2.00000
    381       1.1503      2.00000
    382       1.1722      2.00000
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    395       1.2971      2.00000
    396       1.3198      2.00000
    397       1.3326      2.00000
    398       1.3349      2.00000
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    400       1.3642      2.00000
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    452       8.7664      0.00000
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    454       8.8540      0.00000
    455       8.8549      0.00000
    456       8.8737      0.00000
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    461       8.9629      0.00000
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    474       9.1918      0.00000
    475       9.1945      0.00000
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    480       9.2804      0.00000
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    491       9.4119      0.00000
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    500       9.4884      0.00000
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    520       9.8430      0.00000
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    522       9.8629      0.00000

 k-point     4 :       0.5000    0.5000    0.0000
  band No.  band energies     occupation 
      1     -36.0533      2.00000
      2     -36.0528      2.00000
      3     -36.0167      2.00000
      4     -36.0165      2.00000
      5     -35.9992      2.00000
      6     -35.9991      2.00000
      7     -35.9837      2.00000
      8     -35.9834      2.00000
      9     -35.9568      2.00000
     10     -35.9563      2.00000
     11     -35.9136      2.00000
     12     -35.9133      2.00000
     13     -35.8238      2.00000
     14     -35.8232      2.00000
     15     -35.7906      2.00000
     16     -35.7902      2.00000
     17     -35.7577      2.00000
     18     -35.7572      2.00000
     19     -35.7473      2.00000
     20     -35.7469      2.00000
     21     -35.7435      2.00000
     22     -35.7432      2.00000
     23     -35.7309      2.00000
     24     -35.7304      2.00000
     25     -35.7210      2.00000
     26     -35.7203      2.00000
     27     -35.7118      2.00000
     28     -35.7116      2.00000
     29     -35.7087      2.00000
     30     -35.7078      2.00000
     31     -18.3197      2.00000
     32     -18.3191      2.00000
     33     -18.2951      2.00000
     34     -18.2928      2.00000
     35     -18.2813      2.00000
     36     -18.2774      2.00000
     37     -18.2345      2.00000
     38     -18.2335      2.00000
     39     -18.2287      2.00000
     40     -18.2258      2.00000
     41     -18.2198      2.00000
     42     -18.2074      2.00000
     43     -18.1708      2.00000
     44     -18.1676      2.00000
     45     -18.1289      2.00000
     46     -18.1247      2.00000
     47     -18.1176      2.00000
     48     -18.0281      2.00000
     49     -17.4136      2.00000
     50     -17.3988      2.00000
     51     -17.3704      2.00000
     52     -17.3633      2.00000
     53     -17.3502      2.00000
     54     -17.3467      2.00000
     55     -17.2495      2.00000
     56     -17.2473      2.00000
     57     -17.2397      2.00000
     58     -17.2339      2.00000
     59     -17.2205      2.00000
     60     -17.2187      2.00000
     61     -17.2075      2.00000
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    517       9.7587      0.00000
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    520       9.8400      0.00000
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    522       9.8704      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
 12.377 -15.076   0.024  -0.065  -0.044  -0.030   0.081   0.055
-15.076  18.383  -0.031   0.082   0.055   0.039  -0.104  -0.070
  0.024  -0.031  -8.569   0.026   0.020  10.311  -0.035  -0.027
 -0.065   0.082   0.026  -8.644  -0.054  -0.035  10.411   0.072
 -0.044   0.055   0.020  -0.054  -8.601  -0.027   0.072  10.354
 -0.030   0.039  10.311  -0.035  -0.027 -12.259   0.047   0.037
  0.081  -0.104  -0.035  10.411   0.072   0.047 -12.393  -0.097
  0.055  -0.070  -0.027   0.072  10.354   0.037  -0.097 -12.316
 total augmentation occupancy for first ion, spin component:           1
  2.916   0.520  -0.090   0.245   0.168  -0.039   0.108   0.073
  0.520   0.138  -0.085   0.230   0.156  -0.021   0.060   0.040
 -0.090  -0.085   2.209  -0.038  -0.044   0.263  -0.037  -0.031
  0.245   0.230  -0.038   2.372   0.111  -0.036   0.374   0.081
  0.168   0.156  -0.044   0.111   2.262  -0.031   0.081   0.308
 -0.039  -0.021   0.263  -0.036  -0.031   0.036  -0.011  -0.009
  0.108   0.060  -0.037   0.374   0.081  -0.011   0.069   0.024
  0.073   0.040  -0.031   0.081   0.308  -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    0.44: real time    0.44
    STRESS:  cpu time    1.34: real time    1.34
    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  3158.96112  3158.96112  3158.96112
  Ewald  -16834.44495-16851.30514-15857.52248    14.72086    30.11833   -51.63601
  Hartree  5620.08870  5611.59532  6057.39643     7.49239    15.99814    -9.93453
  E(xc)   -4053.13407 -4053.25682 -4048.53689     0.05007     0.02222    -0.26274
  Local   -2047.08799 -2027.19066 -3382.35467   -21.40882   -46.26235    44.56814
  n-local -2180.17139 -2180.97811 -2195.72779    -0.10173     0.44640     0.44972
  augment  1163.91635  1164.36341  1164.15252    -0.00739    -0.01615     1.03950
  Kinetic 15125.08583 15133.73415 15057.89048    -0.18716    -0.53153    16.13557
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total     -46.78641   -44.07673   -45.74127     0.55822    -0.22495     0.35965
  in kB     -45.75117   -43.10145   -44.72916     0.54586    -0.21997     0.35169
  external pressure =      -44.53 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
 -----------------------------------------------------------------------------------------------
   0.860E+02 -.112E+01 0.100E+03   -.104E+03 0.110E+02 -.127E+03   0.178E+02 -.987E+01 0.264E+02   -.781E-04 -.108E-02 0.734E-03
   0.843E+02 -.266E+01 0.916E+02   -.997E+02 0.139E+02 -.119E+03   0.154E+02 -.113E+02 0.276E+02   -.216E-03 0.217E-03 0.238E-03
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   -.378E+02 -.110E+02 -.523E+01   0.378E+02 0.969E+01 0.508E+01   0.162E-02 0.133E+01 0.143E+00   -.447E-03 0.159E-03 -.331E-03
   -.400E+02 -.116E+02 -.711E+01   0.398E+02 0.103E+02 0.692E+01   0.200E+00 0.135E+01 0.177E+00   0.139E-03 -.191E-03 -.242E-04
   -.414E+02 -.137E+02 0.886E+01   0.413E+02 0.125E+02 -.876E+01   0.433E-01 0.118E+01 -.982E-01   -.590E-03 -.286E-03 0.436E-03
   0.414E+02 0.137E+02 -.887E+01   -.414E+02 -.125E+02 0.876E+01   -.450E-01 -.119E+01 0.987E-01   -.540E-04 -.278E-04 -.355E-03
   0.400E+02 0.116E+02 0.709E+01   -.398E+02 -.103E+02 -.691E+01   -.201E+00 -.135E+01 -.176E+00   -.720E-03 -.167E-03 -.562E-04
   0.378E+02 0.110E+02 0.523E+01   -.378E+02 -.970E+01 -.508E+01   0.705E-03 -.133E+01 -.143E+00   -.182E-03 -.451E-03 0.313E-03
   0.301E+02 -.286E+02 -.381E+01   -.289E+02 0.293E+02 0.370E+01   -.121E+01 -.688E+00 0.108E+00   0.496E-03 -.725E-03 -.200E-03
   0.305E+02 -.282E+02 -.782E+01   -.292E+02 0.288E+02 0.765E+01   -.132E+01 -.530E+00 0.170E+00   0.109E-03 0.463E-04 -.362E-03
   0.314E+02 -.296E+02 0.909E+01   -.303E+02 0.301E+02 -.902E+01   -.102E+01 -.495E+00 -.673E-01   0.446E-03 -.335E-04 0.280E-03
   -.314E+02 0.297E+02 -.908E+01   0.304E+02 -.302E+02 0.901E+01   0.103E+01 0.493E+00 0.675E-01   0.154E-03 -.311E-03 -.249E-03
   -.306E+02 0.282E+02 0.783E+01   0.292E+02 -.288E+02 -.765E+01   0.132E+01 0.531E+00 -.171E+00   0.443E-03 -.411E-03 0.312E-03
   -.301E+02 0.286E+02 0.383E+01   0.289E+02 -.293E+02 -.372E+01   0.122E+01 0.689E+00 -.110E+00   0.630E-04 0.387E-03 0.232E-03
   -.138E+01 -.235E+00 0.722E+02   0.160E+01 0.271E+00 -.800E+02   -.216E+00 -.364E-01 0.785E+01   -.254E-05 -.211E-04 -.578E-04
   -.495E-02 0.984E-01 -.707E+02   0.251E-01 -.104E+00 0.786E+02   -.247E-01 0.623E-02 -.789E+01   0.267E-04 -.261E-04 0.740E-04
   0.215E+02 0.956E+00 -.651E+02   -.246E+02 -.119E+01 0.722E+02   0.315E+01 0.233E+00 -.712E+01   0.255E-04 0.244E-04 0.560E-04
   -.214E+02 -.960E+00 0.651E+02   0.245E+02 0.120E+01 -.722E+02   -.314E+01 -.232E+00 0.713E+01   -.180E-04 -.229E-04 -.497E-04
   0.416E-03 -.947E-01 0.707E+02   -.199E-01 0.996E-01 -.786E+02   0.238E-01 -.565E-02 0.789E+01   -.193E-04 0.250E-04 -.555E-04
   0.139E+01 0.234E+00 -.722E+02   -.160E+01 -.271E+00 0.800E+02   0.217E+00 0.363E-01 -.785E+01   0.562E-05 0.165E-04 0.529E-04
 -----------------------------------------------------------------------------------------------
   0.126E-01 -.585E-02 0.125E-01   0.573E-13 0.258E-12 -.554E-12   -.113E-01 0.526E-02 -.135E-01   0.838E-04 0.177E-03 0.103E-03
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      2.81471      0.68877      0.50546         0.006789     -0.003300     -0.000016
      2.95027      0.74615      7.35737        -0.003824     -0.004138      0.005178
      2.81011      0.66666     14.32393        -0.004223     -0.001397     -0.001984
      1.96731      7.60567      6.41078         0.004226      0.001734      0.001212
      1.82732      7.52621     13.37716         0.003401      0.004473     -0.004729
      1.96298      7.58385     20.22908        -0.006953      0.002528     -0.000695
      7.50285      2.15119      0.45769         0.004809      0.008851     -0.008776
      7.44079      2.17722      7.36588         0.001128     -0.001040     -0.005005
      7.55468      2.12755     14.31225        -0.005269      0.015244      0.003082
     -2.77710      6.14494      6.42228         0.005134     -0.015365     -0.002655
     -2.66323      6.09532     13.36864        -0.000914      0.000658      0.005347
     -2.72545      6.12124     20.27687        -0.003693     -0.008581      0.009187
      3.95109      5.40671      0.44896         0.001708     -0.007805     -0.009762
      3.94632      5.34443      7.35935        -0.001063      0.001032     -0.002805
      3.94273      5.44849     14.29472         0.002160      0.002441     -0.007696
      0.83479      2.82399      6.43980        -0.001856     -0.002710      0.008246
      0.83131      2.92795     13.37519         0.000155     -0.001024      0.003756
      0.82634      2.86566     20.28556        -0.002571      0.007685      0.010008
      1.86288      7.55083      3.90701        -0.001153      0.002428     -0.007238
      1.97896      7.62008     10.88248        -0.003847     -0.012796     -0.007494
      1.84683      7.54003     17.72801         0.009261     -0.004576     -0.014586
      2.93054      0.73231      3.00653        -0.009102      0.004526      0.014245
      2.79847      0.65233      9.85206         0.004564      0.012261      0.007108
      2.91472      0.72151     16.82766         0.001709     -0.001751      0.007315
     -2.68427      6.12022      3.92478        -0.008808      0.002514     -0.004404
     -2.78464      6.17341     10.87033        -0.008788     -0.009814      0.008702
     -2.77697      6.18110     17.77342        -0.003654     -0.011285     -0.001277
      7.55436      2.09147      2.96121         0.004227      0.011608      0.000639
      7.56226      2.09902      9.86418         0.009162      0.009936     -0.008582
      7.46184      2.15221     16.80977         0.009156     -0.002369      0.003834
      0.82723      2.88563      3.93996         0.002462     -0.000831     -0.006604
      0.82673      2.74893     10.87944        -0.000753     -0.007057      0.003108
      0.83659      2.77364     17.78372        -0.005161     -0.000172     -0.007330
      3.94089      5.49865      2.95081         0.005518      0.000840      0.007739
      3.95087      5.52346      9.85512         0.000287      0.007648     -0.003243
      3.95029      5.38670     16.79459        -0.002424      0.000638      0.005918
     -0.85447      4.03217      1.73819        -0.002645     -0.008319      0.000716
     -0.84081      4.02209      8.63162         0.005385     -0.002325      0.006993
     -0.84852      4.03871     15.57893         0.001807     -0.002690     -0.005729
      5.62613      4.23368      5.15562        -0.000597      0.003629      0.005896
      5.61843      4.25038     12.10294        -0.004891      0.002736     -0.006659
      5.63191      4.24036     18.99634         0.002730      0.007830     -0.000899
      1.70608      5.51203      1.70312         0.000913     -0.019645     -0.001021
      1.71229      5.53840      8.62456         0.003739     -0.001999     -0.001868
      1.70685      5.50649     15.54746         0.006002     -0.007809      0.000024
      3.07075      2.76589      5.18706        -0.007878      0.008235      0.000222
      3.06529      2.73397     12.10996        -0.004032      0.002499      0.002284
      3.07138      2.76051     19.03150        -0.001538      0.019833      0.000061
     -0.88035      6.98612      1.73857         0.000561      0.004139     -0.013739
     -0.87197      6.98368      8.61454         0.001028      0.002415     -0.005786
     -0.85446      6.99544     15.55889        -0.004182      0.003261      0.012040
      5.63207      1.27705      5.17568         0.005109     -0.004738     -0.011812
      5.64957      1.28876     12.11999        -0.001109     -0.003677      0.006665
      5.65783      1.28633     18.99599        -0.000362     -0.004950      0.013102
      5.03210      1.01068      1.66849        -0.004506      0.003331     -0.009184
      5.03144      1.01513      8.72085        -0.000293      0.001406     -0.009253
      5.01332      1.04205     15.49987         0.001774      0.000023     -0.000844
     -0.23575      7.23047      5.23463        -0.002917     -0.000723      0.001168
     -0.25393      7.25730     12.01374         0.000344     -0.001542      0.009756
     -0.25459      7.26176     19.06619         0.004726     -0.003697      0.009539
      6.14531      3.80583      1.76586         0.001825     -0.005853      0.010997
      6.15172      3.84883      8.71040        -0.004055     -0.000198      0.013061
      6.14622      3.84203     15.51712        -0.000004     -0.002265     -0.002900
     -1.36857      4.43049      5.21749        -0.000134      0.001866      0.003042
     -1.37412      4.42361     12.02412         0.004097      0.000695     -0.012405
     -1.36785      4.46665     18.96862        -0.001975      0.006374     -0.011267
      3.17904      3.41259      1.75628        -0.025178      0.008568     -0.001471
      3.14535      3.40824      8.72811        -0.008311      0.000347     -0.000474
      3.15410      3.38960     15.51785        -0.015097      0.006969     -0.000617
      1.62346      4.88277      5.21662         0.015147     -0.006174      0.000681
      1.63225      4.86419     12.00651         0.007807     -0.000395      0.000137
      1.59828      4.85982     18.97828         0.024906     -0.008784      0.001092
      0.05709      0.00460      1.60973        -0.002432     -0.000627     -0.004085
      0.00066      0.00285      8.26588         0.002397     -0.002465      0.001477
     -4.79076      8.26782     15.79520        -0.002054     -0.002137     -0.002861
      0.01607      0.00460      4.93940         0.002051      0.002114      0.002006
     -4.77528      8.26959     12.46862        -0.002429      0.002420     -0.000794
     -0.05590     -0.00467     19.12488         0.001796      0.000832      0.004941
      1.20747      2.13659      1.77866         0.005585     -0.000770      0.000501
      1.18777      2.04204      8.65057        -0.000838      0.003768      0.000303
      1.18377      2.07080     15.54750         0.006056      0.004668     -0.001945
      3.59374      6.20159      5.18705        -0.006179     -0.004712      0.001777
      3.58977      6.23040     12.08399         0.000917     -0.003680     -0.000638
      3.56995      6.13552     18.95580        -0.005207      0.000923     -0.000079
      7.19029     -0.00970      1.72118        -0.003717     -0.002225      0.013365
      7.19235      0.00290      8.64629         0.003809     -0.001032     -0.000194
      7.14221      0.00500     15.53928         0.001222     -0.002898     -0.007486
      2.41137     -0.00495      5.19527        -0.000986      0.002601      0.007426
     -2.41484      8.26954     12.08828        -0.003675      0.001212      0.000001
      2.36313      0.00968     19.01354         0.003516      0.002390     -0.012973
     -3.56100      6.15079      1.76254         0.006968      0.000259      0.002165
      5.95537      6.22848      8.64465        -0.004940     -0.004916      0.000657
     -3.57990      6.20389     15.53759        -0.001916     -0.000934     -0.002267
     -1.19474      2.06856      5.19697         0.002057      0.001356      0.002295
     -1.17779      2.04401     12.08991         0.004859      0.004598     -0.000906
     -1.21376      2.12177     18.97195        -0.006930     -0.000447     -0.001612
      0.00277      5.50003      6.92765        -0.007201     -0.005415      0.000600
      0.00225      5.50971     13.81188        -0.005824     -0.003901     -0.000415
     -0.01880      5.50229      0.01224        -0.006013      0.003015     -0.003109
      4.77534      2.76274      6.92268         0.005885      0.003842      0.000701
      4.77487      2.77247     13.80695         0.007140      0.005368     -0.001373
      4.79617      2.77007     20.72230         0.006265     -0.002870      0.004014
      4.76035      2.70729      3.47029         0.004770      0.000557      0.010746
      4.78484      2.75314     10.40392        -0.002584      0.004450     -0.001508
      4.77149      2.74620     17.27373         0.004826     -0.010261     -0.006893
      0.00596      5.52619      3.46081        -0.004702      0.010483      0.007241
     -0.00723      5.51933     10.33065         0.002617     -0.004455      0.001058
      0.01719      5.56523     17.26430        -0.004817     -0.000407     -0.011377
      3.66958      0.24662      1.72680        -0.006041      0.004065      0.002092
      3.67496      0.24503      8.63613         0.000393      0.000826      0.004214
      3.66569      0.25164     15.55188        -0.003922      0.004853      0.000639
      1.11188      8.02081      5.18274         0.003661     -0.004532     -0.000409
      1.10255      8.02736     12.09845         0.000065      0.001264     -0.005106
      1.10793      8.02580     19.00778         0.005780     -0.002677     -0.002365
      7.50734      3.03916      1.73128         0.002999     -0.001037     -0.006702
      7.49716      3.05769      8.64319        -0.003917      0.003060     -0.004855
      7.50049      3.06323     15.55158        -0.000807      0.000739      0.005287
     -2.72288      5.20922      5.18298        -0.000031     -0.001097     -0.005331
     -2.71953      5.21480     12.09136         0.002428     -0.003950      0.004419
     -2.72988      5.23334     19.00327        -0.004106      0.000521      0.006586
      3.16092      4.97569      1.71416         0.004653      0.004856     -0.005174
      3.15539      4.96832      8.64167         0.006657      0.000729     -0.004346
      3.15171      4.95165     15.53562         0.009343      0.001174      0.002371
      1.62584      3.32074      5.19889        -0.008510     -0.001809     -0.002359
      1.62220      3.30411     12.09288        -0.005583     -0.002001      0.003953
      1.61647      3.29670     19.02037        -0.003532     -0.005146      0.005566
      0.04331      0.00941      3.95985         0.001543      0.000242     -0.004598
     -4.77205      8.26863     13.44671        -0.004548      0.000776      0.000558
      9.10455     -0.03344     20.02075         0.002964     -0.004489     -0.004916
      0.44723      0.03330      0.71320        -0.002496      0.004457      0.003933
      9.54969      0.00374      7.28780         0.004311     -0.000669     -0.000989
     -4.81808      8.26303     16.77474        -0.001590     -0.000266      0.005483
 -----------------------------------------------------------------------------------
    total drift:                                0.001390     -0.000411     -0.000927


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -934.62890033 eV

  energy  without entropy=     -934.62890033  energy(sigma->0) =     -934.62890033
 
 d Force = 0.2609589E-03[ 0.192E-03, 0.330E-03]  d Energy = 0.2603737E-03 0.585E-06
 d Force = 0.7576097E-01[ 0.756E-01, 0.759E-01]  d Ewald  = 0.7575926E-01 0.172E-05


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.04: real time    0.04


--------------------------------------------------------------------------------------------------------


 stress matrix after NEB project (eV)
    -46.78641      0.55822      0.35965
      0.55822    -44.07673     -0.22495
      0.35965     -0.22495    -45.74127
  FORCES: max atom, RMS     0.026636    0.009987
  FORCE total and by dimension    0.114738    0.025178
  Stress total and by dimension   78.898501   46.786408
 Conjugate gradient step on ions:
 trial-energy change:   -0.000260  1 .order   -0.000261   -0.000330   -0.000192
  (g-gl).g = 0.284E-03      g.g   = 0.473E-03  gl.gl    = 0.492E-03
 g(Force)  = 0.473E-03   g(Stress)= 0.000E+00 ortho     = 0.214E-04
 gamma     =   0.57722
 trial     =   0.67973
 opt step  =   1.62716  (harmonic =   1.62716) maximal distance =0.00163044
 next E    =  -934.629035   (d E  =  -0.00039)


--------------------------------------------------------------------------------------------------------


    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   :      61324.49 KBytes
  max/ min on nodes  :       5746.59       4785.08

    ORTHCH:  cpu time    0.24: real time    0.24
     LOOP+:  cpu time    9.03: real time    9.08


----------------------------------------- Iteration   68(   1)  ---------------------------------------


    POTLOK:  cpu time    0.03: real time    0.03
    SETDIJ:  cpu time    0.01: real time    0.01
     EDDAV:  cpu time    1.74: real time    1.74
       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    1.82: real time    1.83

 eigenvalue-minimisations  :  4176
 total energy-change (2. order) : 0.2889061E-03  (-0.2015132E-01)
 number of electron     864.0000005 magnetization 
 augmentation part      122.8595768 magnetization 

 Broyden mixing:
  rms(total) = 0.11267E-01    rms(broyden)= 0.11229E-01
  rms(prec ) = 0.11414E-01
  weight for this iteration     100.00

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      3158.96111844
  Ewald energy   TEWEN  =    -49542.90879550
  -Hartree energ DENC   =    -17288.95939095
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      3631.58084543
  PAW double counting   =    101743.73297952  -101739.97967535
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -8039.74197760
  atomic energy  EATOM  =     67142.68628395
  ---------------------------------------------------
  free energy    TOTEN  =      -934.62861205 eV

  energy without entropy =     -934.62861205  energy(sigma->0) =     -934.62861205


--------------------------------------------------------------------------------------------------------




----------------------------------------- Iteration   68(   2)  ---------------------------------------


    POTLOK:  cpu time    0.03: real time    0.03
    SETDIJ:  cpu time    0.01: real time    0.01
    EDDIAG:  cpu time    0.34: real time    0.34
  RMM-DIIS:  cpu time    0.72: real time    0.73
    ORTHCH:  cpu time    0.12: real time    0.12
       DOS:  cpu time    0.00: real time    0.00
    CHARGE:  cpu time    0.04: real time    0.04
    MIXING:  cpu time    0.00: real time    0.00
    --------------------------------------------
      LOOP:  cpu time    1.27: real time    1.28

 eigenvalue-minimisations  :  4176
 total energy-change (2. order) :-0.4878489E-03  (-0.5478463E-03)
 number of electron     864.0000005 magnetization 
 augmentation part      122.8595636 magnetization 

 Broyden mixing:
  rms(total) = 0.40461E-02    rms(broyden)= 0.40321E-02
  rms(prec ) = 0.42400E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.0043
  1.0043

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      3158.96111844
  Ewald energy   TEWEN  =    -49542.90879550
  -Hartree energ DENC   =    -17288.96057980
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      3631.58142666
  PAW double counting   =    101745.67604811  -101741.92249278
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -8039.74210898
  atomic energy  EATOM  =     67142.68628395
  ---------------------------------------------------
  free energy    TOTEN  =      -934.62909990 eV

  energy without entropy =     -934.62909990  energy(sigma->0) =     -934.62909990


--------------------------------------------------------------------------------------------------------




----------------------------------------- Iteration   68(   3)  ---------------------------------------


    POTLOK:  cpu time    0.03: real time    0.03
    SETDIJ:  cpu time    0.01: real time    0.01
    EDDIAG:  cpu time    0.34: real time    0.34
  RMM-DIIS:  cpu time    0.87: real time    0.88
    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  :  4991
 total energy-change (2. order) : 0.3855437E-04  (-0.1772791E-04)
 number of electron     864.0000005 magnetization 
 augmentation part      122.8596409 magnetization 

 Broyden mixing:
  rms(total) = 0.24194E-02    rms(broyden)= 0.24173E-02
  rms(prec ) = 0.25467E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.6045
  1.0406  2.1683

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      3158.96111844
  Ewald energy   TEWEN  =    -49542.90879550
  -Hartree energ DENC   =    -17288.95328176
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      3631.58121400
  PAW double counting   =    101745.97611544  -101742.22278813
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -8039.74892778
  atomic energy  EATOM  =     67142.68628395
  ---------------------------------------------------
  free energy    TOTEN  =      -934.62906135 eV

  energy without entropy =     -934.62906135  energy(sigma->0) =     -934.62906135


--------------------------------------------------------------------------------------------------------




----------------------------------------- Iteration   68(   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    0.79
    ORTHCH:  cpu time    0.12: real time    0.12
       DOS:  cpu time    0.00: real time    0.00
    CHARGE:  cpu time    0.04: real time    0.04
    MIXING:  cpu time    0.00: real time    0.00
    --------------------------------------------
      LOOP:  cpu time    1.32: real time    1.33

 eigenvalue-minimisations  :  4438
 total energy-change (2. order) : 0.9908123E-05  (-0.7830375E-05)
 number of electron     864.0000005 magnetization 
 augmentation part      122.8596978 magnetization 

 Broyden mixing:
  rms(total) = 0.63614E-03    rms(broyden)= 0.63501E-03
  rms(prec ) = 0.67118E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.3799
  2.1228  1.0085  1.0085

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      3158.96111844
  Ewald energy   TEWEN  =    -49542.90879550
  -Hartree energ DENC   =    -17288.94938323
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      3631.58135689
  PAW double counting   =    101746.37211083  -101742.61947089
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -8039.75227193
  atomic energy  EATOM  =     67142.68628395
  ---------------------------------------------------
  free energy    TOTEN  =      -934.62905144 eV

  energy without entropy =     -934.62905144  energy(sigma->0) =     -934.62905144


--------------------------------------------------------------------------------------------------------




----------------------------------------- Iteration   68(   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    0.78: real time    0.78
    ORTHCH:  cpu time    0.12: real time    0.12
       DOS:  cpu time    0.00: real time    0.00
    --------------------------------------------
      LOOP:  cpu time    1.27: real time    1.28

 eigenvalue-minimisations  :  4035
 total energy-change (2. order) : 0.9939831E-06  (-0.7307609E-06)
 number of electron     864.0000005 magnetization 
 augmentation part      122.8596978 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      3158.96111844
  Ewald energy   TEWEN  =    -49542.90879550
  -Hartree energ DENC   =    -17288.94947076
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      3631.58136385
  PAW double counting   =    101746.42053173  -101742.66794763
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -8039.75213452
  atomic energy  EATOM  =     67142.68628395
  ---------------------------------------------------
  free energy    TOTEN  =      -934.62905044 eV

  energy without entropy =     -934.62905044  energy(sigma->0) =     -934.62905044


--------------------------------------------------------------------------------------------------------




 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 -71.5136       2 -71.4679       3 -71.4800       4 -71.4789       5 -71.4672
       6 -71.5132       7 -71.5107       8 -71.4625       9 -71.4865      10 -71.4859
      11 -71.4616      12 -71.5102      13 -71.4975      14 -71.4512      15 -71.5071
      16 -71.5058      17 -71.4508      18 -71.4973      19 -71.4663      20 -71.4841
      21 -71.5071      22 -71.5072      23 -71.4847      24 -71.4676      25 -71.4873
      26 -71.4900      27 -71.5370      28 -71.5372      29 -71.4906      30 -71.4888
      31 -71.5106      32 -71.4813      33 -71.5141      34 -71.5144      35 -71.4818
      36 -71.5118      37 -71.7556      38 -71.7314      39 -71.6846      40 -71.6870
      41 -71.7338      42 -71.7582      43 -71.7400      44 -71.7270      45 -71.7068
      46 -71.7089      47 -71.7291      48 -71.7424      49 -71.7140      50 -71.7287
      51 -71.7037      52 -71.7057      53 -71.7307      54 -71.7162      55 -71.6973
      56 -71.6973      57 -71.6895      58 -71.6884      59 -71.6965      60 -71.6963
      61 -71.7597      62 -71.6895      63 -71.6924      64 -71.6905      65 -71.6890
      66 -71.7587      67 -71.7477      68 -71.6864      69 -71.6991      70 -71.6975
      71 -71.6853      72 -71.7470      73 -71.3177      74 -71.0867      75 -71.1505
      76 -71.1502      77 -71.0868      78 -71.3182      79 -44.6633      80 -44.5837
      81 -44.6207      82 -44.6205      83 -44.5839      84 -44.6638      85 -44.7048
      86 -44.5966      87 -44.6051      88 -44.6049      89 -44.5969      90 -44.7055
      91 -44.6176      92 -44.5880      93 -44.6355      94 -44.6351      95 -44.5882
      96 -44.6181      97 -44.7901      98 -44.9447      99 -44.8850     100 -44.9465
     101 -44.7923     102 -44.8869     103 -44.8404     104 -44.8630     105 -44.9022
     106 -44.8999     107 -44.8613     108 -44.8386     109 -86.5585     110 -86.5410
     111 -86.5318     112 -86.5316     113 -86.5410     114 -86.5588     115 -86.5865
     116 -86.5391     117 -86.5335     118 -86.5331     119 -86.5393     120 -86.5867
     121 -86.5710     122 -86.5354     123 -86.5487     124 -86.5482     125 -86.5354
     126 -86.5712     127 -35.7980     128 -35.7635     129 -36.2075     130 -36.2067
     131 -35.7632     132 -35.7982
 
 
 
 E-fermi :   2.0565     XC(G=0): -10.0062     alpha+bet :-11.5698


 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -36.0533      2.00000
      2     -36.0516      2.00000
      3     -36.0183      2.00000
      4     -36.0161      2.00000
      5     -36.0005      2.00000
      6     -35.9986      2.00000
      7     -35.9844      2.00000
      8     -35.9827      2.00000
      9     -35.9580      2.00000
     10     -35.9563      2.00000
     11     -35.9146      2.00000
     12     -35.9125      2.00000
     13     -35.8246      2.00000
     14     -35.8239      2.00000
     15     -35.7917      2.00000
     16     -35.7911      2.00000
     17     -35.7581      2.00000
     18     -35.7577      2.00000
     19     -35.7482      2.00000
     20     -35.7477      2.00000
     21     -35.7433      2.00000
     22     -35.7431      2.00000
     23     -35.7301      2.00000
     24     -35.7299      2.00000
     25     -35.7203      2.00000
     26     -35.7195      2.00000
     27     -35.7115      2.00000
     28     -35.7113      2.00000
     29     -35.7078      2.00000
     30     -35.7069      2.00000
     31     -18.3229      2.00000
     32     -18.3008      2.00000
     33     -18.2941      2.00000
     34     -18.2861      2.00000
     35     -18.2722      2.00000
     36     -18.2588      2.00000
     37     -18.2533      2.00000
     38     -18.2451      2.00000
     39     -18.2449      2.00000
     40     -18.2218      2.00000
     41     -18.2216      2.00000
     42     -18.1714      2.00000
     43     -18.1685      2.00000
     44     -18.1546      2.00000
     45     -18.1514      2.00000
     46     -18.1481      2.00000
     47     -18.0715      2.00000
     48     -18.0627      2.00000
     49     -17.5643      2.00000
     50     -17.4523      2.00000
     51     -17.4427      2.00000
     52     -17.3016      2.00000
     53     -17.2968      2.00000
     54     -17.2715      2.00000
     55     -17.2461      2.00000
     56     -17.2442      2.00000
     57     -17.2336      2.00000
     58     -17.2327      2.00000
     59     -17.2273      2.00000
     60     -17.2269      2.00000
     61     -17.2114      2.00000
     62     -17.1850      2.00000
     63     -17.1842      2.00000
     64     -17.1804      2.00000
     65     -17.1801      2.00000
     66     -17.1737      2.00000
     67     -17.1611      2.00000
     68     -17.1472      2.00000
     69     -17.1303      2.00000
     70     -17.1119      2.00000
     71     -17.1072      2.00000
     72     -17.1056      2.00000
     73     -17.0878      2.00000
     74     -17.0860      2.00000
     75     -17.0818      2.00000
     76     -17.0761      2.00000
     77     -17.0743      2.00000
     78     -17.0721      2.00000
     79     -17.0697      2.00000
     80     -17.0547      2.00000
     81     -17.0530      2.00000
     82     -17.0454      2.00000
     83     -17.0447      2.00000
     84     -17.0391      2.00000
     85     -17.0381      2.00000
     86     -17.0288      2.00000
     87     -17.0282      2.00000
     88     -17.0038      2.00000
     89     -16.9923      2.00000
     90     -16.9627      2.00000
     91     -16.9617      2.00000
     92     -16.9512      2.00000
     93     -16.9350      2.00000
     94     -16.9320      2.00000
     95     -16.9248      2.00000
     96     -16.9244      2.00000
     97     -16.9132      2.00000
     98     -16.8962      2.00000
     99     -16.8917      2.00000
    100     -16.8905      2.00000
    101     -16.8874      2.00000
    102     -16.8824      2.00000
    103     -16.8800      2.00000
    104     -16.8767      2.00000
    105     -16.8723      2.00000
    106     -16.8660      2.00000
    107     -16.8634      2.00000
    108     -16.8620      2.00000
    109     -16.8578      2.00000
    110     -16.8511      2.00000
    111     -16.8491      2.00000
    112     -16.8455      2.00000
    113     -16.8414      2.00000
    114     -16.8380      2.00000
    115     -16.8353      2.00000
    116     -16.8043      2.00000
    117     -16.8007      2.00000
    118     -16.7912      2.00000
    119     -16.7807      2.00000
    120     -16.7744      2.00000
    121     -16.7694      2.00000
    122     -16.7380      2.00000
    123     -16.7310      2.00000
    124     -16.6993      2.00000
    125     -16.6973      2.00000
    126     -16.6956      2.00000
    127     -16.6880      2.00000
    128     -16.6834      2.00000
    129     -16.6802      2.00000
    130     -16.6749      2.00000
    131     -16.6439      2.00000
    132     -16.6427      2.00000
    133     -16.6401      2.00000
    134     -16.6318      2.00000
    135     -16.6141      2.00000
    136     -16.6107      2.00000
    137     -16.5939      2.00000
    138     -16.5904      2.00000
    139     -15.5868      2.00000
    140     -15.4460      2.00000
    141     -15.4434      2.00000
    142     -15.4346      2.00000
    143     -15.4226      2.00000
    144     -15.3898      2.00000
    145     -15.3828      2.00000
    146     -15.3813      2.00000
    147     -15.3713      2.00000
    148     -15.3582      2.00000
    149     -15.3516      2.00000
    150     -15.3488      2.00000
    151     -15.3239      2.00000
    152     -15.3173      2.00000
    153     -15.3147      2.00000
    154     -15.3029      2.00000
    155     -15.2529      2.00000
    156     -15.2465      2.00000
    157     -15.2386      2.00000
    158     -15.2355      2.00000
    159     -15.2309      2.00000
    160     -15.2215      2.00000
    161     -15.2205      2.00000
    162     -15.2059      2.00000
    163     -15.2029      2.00000
    164     -15.1919      2.00000
    165     -15.1889      2.00000
    166     -15.1887      2.00000
    167     -15.1815      2.00000
    168     -15.1772      2.00000
    169     -15.1704      2.00000
    170     -15.1694      2.00000
    171     -15.1677      2.00000
    172     -15.1604      2.00000
    173     -15.1446      2.00000
    174     -15.1387      2.00000
    175     -15.1096      2.00000
    176     -15.0986      2.00000
    177     -15.0933      2.00000
    178     -15.0883      2.00000
    179     -15.0834      2.00000
    180     -15.0824      2.00000
    181     -15.0786      2.00000
    182     -15.0566      2.00000
    183     -15.0534      2.00000
    184     -15.0420      2.00000
    185     -15.0392      2.00000
    186     -15.0351      2.00000
    187     -15.0316      2.00000
    188     -15.0164      2.00000
    189     -15.0113      2.00000
    190     -14.9659      2.00000
    191     -14.9491      2.00000
    192     -14.9485      2.00000
    193     -14.9307      2.00000
    194     -14.8054      2.00000
    195     -14.7426      2.00000
    196     -14.7201      2.00000
    197     -14.6520      2.00000
    198     -14.6388      2.00000
    199      -5.3283      2.00000
    200      -5.1839      2.00000
    201      -5.1754      2.00000
    202      -5.0021      2.00000
    203      -4.9973      2.00000
    204      -4.9357      2.00000
    205      -4.9246      2.00000
    206      -4.9145      2.00000
    207      -4.9063      2.00000
    208      -4.9054      2.00000
    209      -4.8926      2.00000
    210      -4.8559      2.00000
    211      -4.8458      2.00000
    212      -4.8266      2.00000
    213      -4.8189      2.00000
    214      -4.8185      2.00000
    215      -4.8163      2.00000
    216      -4.8128      2.00000
    217      -3.2915      2.00000
    218      -3.1327      2.00000
    219      -3.0823      2.00000
    220      -3.0748      2.00000
    221      -3.0376      2.00000
    222      -3.0203      2.00000
    223      -3.0196      2.00000
    224      -3.0187      2.00000
    225      -3.0022      2.00000
    226      -2.9952      2.00000
    227      -2.9949      2.00000
    228      -2.9795      2.00000
    229      -2.9781      2.00000
    230      -2.9698      2.00000
    231      -2.9635      2.00000
    232      -2.9325      2.00000
    233      -2.9282      2.00000
    234      -2.9259      2.00000
    235      -2.8662      2.00000
    236      -2.8416      2.00000
    237      -2.8154      2.00000
    238      -2.7804      2.00000
    239      -2.7736      2.00000
    240      -2.7532      2.00000
    241      -2.7482      2.00000
    242      -2.7163      2.00000
    243      -2.6934      2.00000
    244      -2.6602      2.00000
    245      -2.6527      2.00000
    246      -2.6396      2.00000
    247      -2.6388      2.00000
    248      -2.6321      2.00000
    249      -2.6062      2.00000
    250      -2.6010      2.00000
    251      -2.5732      2.00000
    252      -2.5587      2.00000
    253      -2.5523      2.00000
    254      -2.5485      2.00000
    255      -2.5443      2.00000
    256      -2.5410      2.00000
    257      -2.4888      2.00000
    258      -2.4796      2.00000
    259      -2.4714      2.00000
    260      -2.4652      2.00000
    261      -2.4593      2.00000
    262      -2.4506      2.00000
    263      -2.4431      2.00000
    264      -2.4383      2.00000
    265      -2.4194      2.00000
    266      -2.4173      2.00000
    267      -2.4131      2.00000
    268      -2.4108      2.00000
    269      -2.4011      2.00000
    270      -2.3567      2.00000
    271      -2.3384      2.00000
    272      -2.3177      2.00000
    273      -2.3135      2.00000
    274      -2.1542      2.00000
    275      -1.8698      2.00000
    276      -1.7598      2.00000
    277      -1.1076      2.00000
    278      -1.0893      2.00000
    279      -1.0846      2.00000
    280      -1.0621      2.00000
    281      -1.0420      2.00000
    282      -1.0075      2.00000
    283      -0.8878      2.00000
    284      -0.8699      2.00000
    285      -0.8681      2.00000
    286      -0.8609      2.00000
    287      -0.7928      2.00000
    288      -0.7855      2.00000
    289      -0.7422      2.00000
    290      -0.7394      2.00000
    291      -0.7179      2.00000
    292      -0.6938      2.00000
    293      -0.6844      2.00000
    294      -0.6794      2.00000
    295      -0.6742      2.00000
    296      -0.6677      2.00000
    297      -0.6603      2.00000
    298      -0.6139      2.00000
    299      -0.5281      2.00000
    300      -0.5180      2.00000
    301      -0.5107      2.00000
    302      -0.5092      2.00000
    303      -0.5048      2.00000
    304      -0.4968      2.00000
    305      -0.4898      2.00000
    306      -0.4676      2.00000
    307      -0.4630      2.00000
    308      -0.4621      2.00000
    309      -0.4591      2.00000
    310      -0.4498      2.00000
    311      -0.4355      2.00000
    312      -0.4041      2.00000
    313      -0.3986      2.00000
    314      -0.3851      2.00000
    315      -0.3691      2.00000
    316      -0.3530      2.00000
    317      -0.3528      2.00000
    318      -0.3487      2.00000
    319      -0.3450      2.00000
    320      -0.3316      2.00000
    321      -0.3173      2.00000
    322      -0.3121      2.00000
    323      -0.3005      2.00000
    324      -0.2758      2.00000
    325      -0.2648      2.00000
    326      -0.2644      2.00000
    327      -0.2573      2.00000
    328      -0.2451      2.00000
    329      -0.0647      2.00000
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    331       0.0124      2.00000
    332       0.0191      2.00000
    333       0.0397      2.00000
    334       0.0454      2.00000
    335       0.0467      2.00000
    336       0.0499      2.00000
    337       0.0515      2.00000
    338       0.0940      2.00000
    339       0.1040      2.00000
    340       0.1212      2.00000
    341       0.1227      2.00000
    342       0.1289      2.00000
    343       0.1417      2.00000
    344       0.1784      2.00000
    345       0.1786      2.00000
    346       0.1796      2.00000
    347       0.1952      2.00000
    348       0.1999      2.00000
    349       0.2016      2.00000
    350       0.2034      2.00000
    351       0.2327      2.00000
    352       0.2373      2.00000
    353       0.2554      2.00000
    354       0.2707      2.00000
    355       0.2723      2.00000
    356       0.2811      2.00000
    357       0.2854      2.00000
    358       0.3073      2.00000
    359       0.3763      2.00000
    360       0.3897      2.00000
    361       0.4000      2.00000
    362       0.4071      2.00000
    363       0.4214      2.00000
    364       0.4639      2.00000
    365       0.4703      2.00000
    366       0.6842      2.00000
    367       0.8688      2.00000
    368       0.8780      2.00000
    369       0.9199      2.00000
    370       0.9360      2.00000
    371       0.9531      2.00000
    372       0.9663      2.00000
    373       0.9718      2.00000
    374       0.9759      2.00000
    375       0.9892      2.00000
    376       0.9958      2.00000
    377       1.0223      2.00000
    378       1.0334      2.00000
    379       1.0639      2.00000
    380       1.1175      2.00000
    381       1.1387      2.00000
    382       1.1880      2.00000
    383       1.1927      2.00000
    384       1.2072      2.00000
    385       1.2368      2.00000
    386       1.2464      2.00000
    387       1.2507      2.00000
    388       1.2542      2.00000
    389       1.2568      2.00000
    390       1.2609      2.00000
    391       1.2659      2.00000
    392       1.2697      2.00000
    393       1.2959      2.00000
    394       1.3042      2.00000
    395       1.3100      2.00000
    396       1.3109      2.00000
    397       1.3141      2.00000
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    481       9.3118      0.00000
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    520       9.8435      0.00000
    521       9.8450      0.00000
    522       9.8700      0.00000

 k-point     3 :       0.0000    0.5000    0.0000
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      2     -36.0516      2.00000
      3     -36.0183      2.00000
      4     -36.0161      2.00000
      5     -36.0005      2.00000
      6     -35.9986      2.00000
      7     -35.9844      2.00000
      8     -35.9827      2.00000
      9     -35.9580      2.00000
     10     -35.9563      2.00000
     11     -35.9146      2.00000
     12     -35.9125      2.00000
     13     -35.8246      2.00000
     14     -35.8239      2.00000
     15     -35.7917      2.00000
     16     -35.7911      2.00000
     17     -35.7581      2.00000
     18     -35.7577      2.00000
     19     -35.7482      2.00000
     20     -35.7477      2.00000
     21     -35.7433      2.00000
     22     -35.7431      2.00000
     23     -35.7301      2.00000
     24     -35.7299      2.00000
     25     -35.7203      2.00000
     26     -35.7195      2.00000
     27     -35.7115      2.00000
     28     -35.7113      2.00000
     29     -35.7078      2.00000
     30     -35.7069      2.00000
     31     -18.3222      2.00000
     32     -18.3082      2.00000
     33     -18.2997      2.00000
     34     -18.2972      2.00000
     35     -18.2816      2.00000
     36     -18.2744      2.00000
     37     -18.2628      2.00000
     38     -18.2379      2.00000
     39     -18.2281      2.00000
     40     -18.2116      2.00000
     41     -18.2079      2.00000
     42     -18.2065      2.00000
     43     -18.1612      2.00000
     44     -18.1586      2.00000
     45     -18.1348      2.00000
     46     -18.1304      2.00000
     47     -18.1171      2.00000
     48     -18.0322      2.00000
     49     -17.4126      2.00000
     50     -17.3975      2.00000
     51     -17.3719      2.00000
     52     -17.3635      2.00000
     53     -17.3495      2.00000
     54     -17.3479      2.00000
     55     -17.2670      2.00000
     56     -17.2497      2.00000
     57     -17.2392      2.00000
     58     -17.2374      2.00000
     59     -17.2217      2.00000
     60     -17.2124      2.00000
     61     -17.2113      2.00000
     62     -17.2013      2.00000
     63     -17.1890      2.00000
     64     -17.1877      2.00000
     65     -17.1798      2.00000
     66     -17.1619      2.00000
     67     -17.1502      2.00000
     68     -17.1480      2.00000
     69     -17.1371      2.00000
     70     -17.1267      2.00000
     71     -17.1257      2.00000
     72     -17.1190      2.00000
     73     -17.1156      2.00000
     74     -17.1101      2.00000
     75     -17.1032      2.00000
     76     -17.0813      2.00000
     77     -17.0770      2.00000
     78     -17.0609      2.00000
     79     -17.0574      2.00000
     80     -17.0516      2.00000
     81     -17.0491      2.00000
     82     -17.0430      2.00000
     83     -17.0421      2.00000
     84     -17.0342      2.00000
     85     -17.0159      2.00000
     86     -17.0151      2.00000
     87     -17.0041      2.00000
     88     -16.9905      2.00000
     89     -16.9842      2.00000
     90     -16.9754      2.00000
     91     -16.9548      2.00000
     92     -16.9518      2.00000
     93     -16.9380      2.00000
     94     -16.9337      2.00000
     95     -16.9224      2.00000
     96     -16.9182      2.00000
     97     -16.9105      2.00000
     98     -16.9045      2.00000
     99     -16.8981      2.00000
    100     -16.8971      2.00000
    101     -16.8909      2.00000
    102     -16.8870      2.00000
    103     -16.8843      2.00000
    104     -16.8773      2.00000
    105     -16.8742      2.00000
    106     -16.8733      2.00000
    107     -16.8657      2.00000
    108     -16.8587      2.00000
    109     -16.8482      2.00000
    110     -16.8465      2.00000
    111     -16.8442      2.00000
    112     -16.8428      2.00000
    113     -16.8415      2.00000
    114     -16.8324      2.00000
    115     -16.8156      2.00000
    116     -16.8025      2.00000
    117     -16.7995      2.00000
    118     -16.7948      2.00000
    119     -16.7819      2.00000
    120     -16.7803      2.00000
    121     -16.7720      2.00000
    122     -16.7666      2.00000
    123     -16.7307      2.00000
    124     -16.7205      2.00000
    125     -16.7191      2.00000
    126     -16.7046      2.00000
    127     -16.6850      2.00000
    128     -16.6760      2.00000
    129     -16.6639      2.00000
    130     -16.6606      2.00000
    131     -16.6425      2.00000
    132     -16.6419      2.00000
    133     -16.6249      2.00000
    134     -16.6215      2.00000
    135     -16.6163      2.00000
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    140     -15.4882      2.00000
    141     -15.4347      2.00000
    142     -15.4244      2.00000
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    144     -15.4199      2.00000
    145     -15.3910      2.00000
    146     -15.3865      2.00000
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    148     -15.3522      2.00000
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    150     -15.3414      2.00000
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    156     -15.2974      2.00000
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    158     -15.2610      2.00000
    159     -15.2482      2.00000
    160     -15.2411      2.00000
    161     -15.2212      2.00000
    162     -15.2143      2.00000
    163     -15.2130      2.00000
    164     -15.2115      2.00000
    165     -15.1970      2.00000
    166     -15.1904      2.00000
    167     -15.1715      2.00000
    168     -15.1688      2.00000
    169     -15.1622      2.00000
    170     -15.1565      2.00000
    171     -15.1395      2.00000
    172     -15.1322      2.00000
    173     -15.1133      2.00000
    174     -15.1088      2.00000
    175     -15.1061      2.00000
    176     -15.0878      2.00000
    177     -15.0861      2.00000
    178     -15.0802      2.00000
    179     -15.0779      2.00000
    180     -15.0703      2.00000
    181     -15.0589      2.00000
    182     -15.0584      2.00000
    183     -15.0529      2.00000
    184     -15.0521      2.00000
    185     -15.0487      2.00000
    186     -15.0374      2.00000
    187     -15.0332      2.00000
    188     -14.9982      2.00000
    189     -14.9969      2.00000
    190     -14.9728      2.00000
    191     -14.9709      2.00000
    192     -14.9496      2.00000
    193     -14.9035      2.00000
    194     -14.7943      2.00000
    195     -14.7264      2.00000
    196     -14.7145      2.00000
    197     -14.6517      2.00000
    198     -14.6421      2.00000
    199      -5.1993      2.00000
    200      -5.1209      2.00000
    201      -5.0894      2.00000
    202      -5.0772      2.00000
    203      -5.0048      2.00000
    204      -4.9976      2.00000
    205      -4.9908      2.00000
    206      -4.9418      2.00000
    207      -4.9257      2.00000
    208      -4.9208      2.00000
    209      -4.9080      2.00000
    210      -4.9040      2.00000
    211      -4.8552      2.00000
    212      -4.8394      2.00000
    213      -4.8282      2.00000
    214      -4.7961      2.00000
    215      -4.7780      2.00000
    216      -4.7381      2.00000
    217      -3.3004      2.00000
    218      -3.2749      2.00000
    219      -3.2498      2.00000
    220      -3.2168      2.00000
    221      -3.2065      2.00000
    222      -3.1940      2.00000
    223      -3.1898      2.00000
    224      -3.0252      2.00000
    225      -2.9926      2.00000
    226      -2.9919      2.00000
    227      -2.9689      2.00000
    228      -2.9580      2.00000
    229      -2.9514      2.00000
    230      -2.9193      2.00000
    231      -2.8809      2.00000
    232      -2.8795      2.00000
    233      -2.8706      2.00000
    234      -2.8680      2.00000
    235      -2.8556      2.00000
    236      -2.8514      2.00000
    237      -2.8313      2.00000
    238      -2.8298      2.00000
    239      -2.8207      2.00000
    240      -2.7971      2.00000
    241      -2.7937      2.00000
    242      -2.7804      2.00000
    243      -2.7374      2.00000
    244      -2.6803      2.00000
    245      -2.6599      2.00000
    246      -2.6351      2.00000
    247      -2.6347      2.00000
    248      -2.6294      2.00000
    249      -2.6193      2.00000
    250      -2.6157      2.00000
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    255      -2.4892      2.00000
    256      -2.4765      2.00000
    257      -2.4548      2.00000
    258      -2.4543      2.00000
    259      -2.4463      2.00000
    260      -2.4373      2.00000
    261      -2.4274      2.00000
    262      -2.4247      2.00000
    263      -2.4091      2.00000
    264      -2.3731      2.00000
    265      -2.3719      2.00000
    266      -2.3544      2.00000
    267      -2.3453      2.00000
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    275      -1.8733      2.00000
    276      -1.7453      2.00000
    277      -1.0658      2.00000
    278      -1.0089      2.00000
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    280      -0.9822      2.00000
    281      -0.9725      2.00000
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    283      -0.9521      2.00000
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    290      -0.7784      2.00000
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    292      -0.6841      2.00000
    293      -0.6694      2.00000
    294      -0.6191      2.00000
    295      -0.6191      2.00000
    296      -0.5904      2.00000
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    300      -0.5511      2.00000
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    314      -0.3971      2.00000
    315      -0.3915      2.00000
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    318      -0.3349      2.00000
    319      -0.3211      2.00000
    320      -0.3098      2.00000
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    333      -0.0538      2.00000
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    335      -0.0404      2.00000
    336      -0.0391      2.00000
    337       0.0393      2.00000
    338       0.0488      2.00000
    339       0.0688      2.00000
    340       0.0986      2.00000
    341       0.1009      2.00000
    342       0.1067      2.00000
    343       0.1416      2.00000
    344       0.1530      2.00000
    345       0.1663      2.00000
    346       0.1678      2.00000
    347       0.1806      2.00000
    348       0.1897      2.00000
    349       0.2090      2.00000
    350       0.2246      2.00000
    351       0.2293      2.00000
    352       0.2358      2.00000
    353       0.2685      2.00000
    354       0.3039      2.00000
    355       0.3219      2.00000
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    358       0.4236      2.00000
    359       0.4270      2.00000
    360       0.4621      2.00000
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    363       0.5041      2.00000
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    365       0.5190      2.00000
    366       0.5640      2.00000
    367       0.8634      2.00000
    368       0.8913      2.00000
    369       0.9021      2.00000
    370       0.9072      2.00000
    371       0.9452      2.00000
    372       0.9600      2.00000
    373       0.9899      2.00000
    374       1.0214      2.00000
    375       1.0709      2.00000
    376       1.0794      2.00000
    377       1.0928      2.00000
    378       1.1022      2.00000
    379       1.1124      2.00000
    380       1.1370      2.00000
    381       1.1504      2.00000
    382       1.1720      2.00000
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    395       1.2972      2.00000
    396       1.3198      2.00000
    397       1.3328      2.00000
    398       1.3348      2.00000
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    400       1.3644      2.00000
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    433       7.6361      0.00000
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    450       8.7495      0.00000
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    452       8.7663      0.00000
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    454       8.8539      0.00000
    455       8.8549      0.00000
    456       8.8735      0.00000
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    458       8.8955      0.00000
    459       8.9235      0.00000
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    461       8.9626      0.00000
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    522       9.8630      0.00000

 k-point     4 :       0.5000    0.5000    0.0000
  band No.  band energies     occupation 
      1     -36.0533      2.00000
      2     -36.0516      2.00000
      3     -36.0183      2.00000
      4     -36.0161      2.00000
      5     -36.0005      2.00000
      6     -35.9986      2.00000
      7     -35.9844      2.00000
      8     -35.9827      2.00000
      9     -35.9580      2.00000
     10     -35.9563      2.00000
     11     -35.9146      2.00000
     12     -35.9125      2.00000
     13     -35.8246      2.00000
     14     -35.8239      2.00000
     15     -35.7917      2.00000
     16     -35.7911      2.00000
     17     -35.7581      2.00000
     18     -35.7577      2.00000
     19     -35.7482      2.00000
     20     -35.7477      2.00000
     21     -35.7433      2.00000
     22     -35.7431      2.00000
     23     -35.7301      2.00000
     24     -35.7299      2.00000
     25     -35.7203      2.00000
     26     -35.7195      2.00000
     27     -35.7115      2.00000
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--------------------------------------------------------------------------------------------------------


 soft charge-density along one line, spin component           1
         0         1         2         3         4         5         6         7         8         9
 total charge-density along one line
 
 pseudopotential strength for first ion, spin component:           1
 12.377 -15.076   0.024  -0.065  -0.044  -0.030   0.081   0.055
-15.076  18.382  -0.031   0.082   0.055   0.039  -0.104  -0.070
  0.024  -0.031  -8.569   0.026   0.020  10.311  -0.035  -0.027
 -0.065   0.082   0.026  -8.643  -0.054  -0.035  10.411   0.072
 -0.044   0.055   0.020  -0.054  -8.601  -0.027   0.072  10.354
 -0.030   0.039  10.311  -0.035  -0.027 -12.258   0.047   0.037
  0.081  -0.104  -0.035  10.411   0.072   0.047 -12.392  -0.097
  0.055  -0.070  -0.027   0.072  10.354   0.037  -0.097 -12.316
 total augmentation occupancy for first ion, spin component:           1
  2.916   0.520  -0.090   0.245   0.168  -0.039   0.108   0.073
  0.520   0.138  -0.085   0.230   0.156  -0.021   0.060   0.040
 -0.090  -0.085   2.209  -0.038  -0.044   0.263  -0.036  -0.031
  0.245   0.230  -0.038   2.372   0.111  -0.036   0.374   0.081
  0.168   0.156  -0.044   0.111   2.262  -0.031   0.081   0.308
 -0.039  -0.021   0.263  -0.036  -0.031   0.036  -0.011  -0.009
  0.108   0.060  -0.036   0.374   0.081  -0.011   0.069   0.024
  0.073   0.040  -0.031   0.081   0.308  -0.009   0.024   0.049


------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.05: real time    0.05
    FORLOC:  cpu time    0.01: real time    0.01
    FORNL :  cpu time    0.44: real time    0.44
    STRESS:  cpu time    1.33: real time    1.33
    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  3158.96112  3158.96112  3158.96112
  Ewald  -16835.34636-16850.71343-15857.31781    14.18480    31.34758   -51.37454
  Hartree  5619.83667  5611.80278  6057.30999     7.35908    16.56011    -9.78801
  E(xc)   -4053.13564 -4053.25783 -4048.53671     0.05011     0.02347    -0.26236
  Local   -2046.00596 -2027.97369 -3382.43820   -20.76808   -47.99249    44.14452
  n-local -2180.20563 -2180.95002 -2195.70069    -0.12926     0.47859     0.44758
  augment  1163.92051  1164.36707  1164.14773    -0.00772    -0.01988     1.03826
  Kinetic 15125.18144 15133.74587 15057.78948    -0.16216    -0.61028    16.11860
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total     -46.79386   -44.01812   -45.78509     0.52677    -0.21290     0.32404
  in kB     -45.75845   -43.04414   -44.77200     0.51511    -0.20819     0.31687
  external pressure =      -44.52 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
 -----------------------------------------------------------------------------------------------
   0.859E+02 -.125E+01 0.100E+03   -.104E+03 0.111E+02 -.127E+03   0.178E+02 -.986E+01 0.264E+02   -.930E-04 -.145E-02 0.950E-03
   0.843E+02 -.263E+01 0.916E+02   -.998E+02 0.139E+02 -.119E+03   0.154E+02 -.113E+02 0.276E+02   -.297E-03 0.250E-03 0.267E-03
   0.936E+02 0.561E+01 0.112E+03   -.112E+03 0.336E+01 -.139E+03   0.180E+02 -.897E+01 0.268E+02   -.124E-02 -.946E-03 0.107E-02
   -.936E+02 -.561E+01 -.112E+03   0.112E+03 -.337E+01 0.139E+03   -.180E+02 0.898E+01 -.268E+02   0.140E-02 0.139E-02 -.977E-03
   -.843E+02 0.261E+01 -.916E+02   0.998E+02 -.139E+02 0.119E+03   -.154E+02 0.113E+02 -.276E+02   0.457E-03 0.121E-03 -.226E-03
   -.859E+02 0.127E+01 -.100E+03   0.104E+03 -.111E+02 0.127E+03   -.178E+02 0.986E+01 -.264E+02   0.263E-03 0.179E-02 -.919E-03
   -.444E+02 0.732E+02 0.100E+03   0.440E+02 -.924E+02 -.128E+03   0.424E+00 0.192E+02 0.277E+02   -.996E-03 0.692E-03 -.859E-03
   -.404E+02 0.736E+02 0.929E+02   0.387E+02 -.926E+02 -.121E+03   0.169E+01 0.190E+02 0.277E+02   -.968E-04 0.414E-03 -.640E-03
   -.513E+02 0.772E+02 0.111E+03   0.522E+02 -.970E+02 -.138E+03   -.924E+00 0.198E+02 0.270E+02   -.122E-02 0.831E-03 0.246E-03
   0.513E+02 -.772E+02 -.111E+03   -.522E+02 0.970E+02 0.138E+03   0.915E+00 -.198E+02 -.270E+02   0.778E-03 -.941E-03 -.224E-03
   0.404E+02 -.736E+02 -.928E+02   -.387E+02 0.926E+02 0.121E+03   -.170E+01 -.190E+02 -.277E+02   -.374E-03 -.401E-03 0.786E-03
   0.444E+02 -.732E+02 -.100E+03   -.439E+02 0.924E+02 0.128E+03   -.430E+00 -.192E+02 -.277E+02   0.584E-03 -.680E-03 0.919E-03
   -.425E+02 -.767E+02 0.992E+02   0.598E+02 0.860E+02 -.127E+03   -.173E+02 -.928E+01 0.275E+02   0.807E-03 -.106E-02 -.148E-02
   -.433E+02 -.720E+02 0.929E+02   0.606E+02 0.798E+02 -.121E+03   -.173E+02 -.777E+01 0.278E+02   0.358E-03 -.286E-04 -.641E-03
   -.421E+02 -.844E+02 0.111E+03   0.590E+02 0.948E+02 -.138E+03   -.170E+02 -.104E+02 0.270E+02   0.521E-03 -.299E-03 -.144E-03
   0.421E+02 0.844E+02 -.111E+03   -.590E+02 -.948E+02 0.138E+03   0.170E+02 0.104E+02 -.270E+02   -.210E-03 -.694E-04 0.246E-03
   0.433E+02 0.720E+02 -.929E+02   -.606E+02 -.797E+02 0.121E+03   0.173E+02 0.776E+01 -.278E+02   -.742E-04 -.332E-03 0.673E-03
   0.425E+02 0.767E+02 -.992E+02   -.598E+02 -.860E+02 0.127E+03   0.173E+02 0.928E+01 -.275E+02   -.560E-03 0.708E-03 0.152E-02
   -.862E+02 -.173E+01 0.975E+02   0.102E+03 -.875E+01 -.125E+03   -.160E+02 0.105E+02 0.276E+02   -.962E-03 0.338E-03 -.728E-04
   -.104E+03 -.765E+01 0.106E+03   0.123E+03 -.104E+01 -.132E+03   -.183E+02 0.868E+01 0.266E+02   -.721E-03 -.111E-02 -.115E-02
   -.887E+02 -.398E+01 0.106E+03   0.104E+03 -.651E+01 -.134E+03   -.158E+02 0.105E+02 0.274E+02   0.298E-03 0.791E-03 0.401E-03
   0.887E+02 0.398E+01 -.106E+03   -.104E+03 0.650E+01 0.134E+03   0.158E+02 -.105E+02 -.274E+02   -.131E-03 -.397E-03 -.311E-03
   0.104E+03 0.765E+01 -.106E+03   -.123E+03 0.104E+01 0.132E+03   0.183E+02 -.868E+01 -.266E+02   0.889E-03 0.148E-02 0.947E-03
   0.862E+02 0.173E+01 -.976E+02   -.102E+03 0.874E+01 0.125E+03   0.160E+02 -.105E+02 -.276E+02   0.118E-02 0.550E-04 0.230E-04
   0.442E+02 -.762E+02 0.913E+02   -.429E+02 0.959E+02 -.118E+03   -.134E+01 -.196E+02 0.269E+02   -.999E-03 0.112E-02 -.598E-03
   0.594E+02 -.863E+02 0.105E+03   -.606E+02 0.107E+03 -.132E+03   0.113E+01 -.202E+02 0.267E+02   -.113E-02 0.131E-03 0.787E-03
   0.472E+02 -.790E+02 0.108E+03   -.480E+02 0.991E+02 -.135E+03   0.775E+00 -.201E+02 0.269E+02   -.102E-02 0.383E-03 0.205E-03
   -.472E+02 0.790E+02 -.108E+03   0.480E+02 -.991E+02 0.135E+03   -.783E+00 0.201E+02 -.269E+02   0.575E-03 -.413E-03 -.201E-03
   -.595E+02 0.863E+02 -.105E+03   0.606E+02 -.107E+03 0.132E+03   -.114E+01 0.202E+02 -.267E+02   0.702E-03 -.126E-03 -.102E-02
   -.442E+02 0.763E+02 -.913E+02   0.429E+02 -.959E+02 0.118E+03   0.133E+01 0.196E+02 -.269E+02   0.558E-03 -.113E-02 0.541E-03
   0.439E+02 0.765E+02 0.896E+02   -.615E+02 -.855E+02 -.116E+03   0.175E+02 0.899E+01 0.267E+02   0.770E-03 -.472E-03 -.857E-03
   0.457E+02 0.946E+02 0.105E+03   -.626E+02 -.106E+03 -.132E+03   0.168E+02 0.115E+02 0.265E+02   0.983E-03 -.484E-03 0.294E-03
   0.408E+02 0.808E+02 0.108E+03   -.573E+02 -.917E+02 -.135E+03   0.165E+02 0.109E+02 0.270E+02   -.179E-03 -.171E-03 -.506E-03
   -.408E+02 -.808E+02 -.108E+03   0.573E+02 0.917E+02 0.136E+03   -.165E+02 -.109E+02 -.270E+02   0.485E-03 -.157E-03 0.544E-03
   -.457E+02 -.947E+02 -.105E+03   0.626E+02 0.106E+03 0.132E+03   -.168E+02 -.115E+02 -.265E+02   -.716E-03 0.129E-03 -.461E-03
   -.439E+02 -.765E+02 -.896E+02   0.615E+02 0.855E+02 0.116E+03   -.175E+02 -.899E+01 -.267E+02   -.446E-03 0.110E-03 0.873E-03
   -.605E+02 -.284E+02 -.523E+01   0.858E+02 0.482E+02 0.556E+01   -.253E+02 -.199E+02 -.332E+00   -.451E-04 0.705E-04 -.172E-03
   -.646E+02 -.211E+02 -.768E+01   0.904E+02 0.400E+02 0.740E+01   -.258E+02 -.189E+02 0.287E+00   -.324E-03 -.491E-03 0.297E-03
   -.644E+02 -.281E+02 0.410E+01   0.903E+02 0.478E+02 -.347E+01   -.259E+02 -.196E+02 -.638E+00   -.782E-04 -.103E-03 0.384E-03
   0.645E+02 0.282E+02 -.410E+01   -.904E+02 -.478E+02 0.346E+01   0.259E+02 0.196E+02 0.640E+00   0.161E-03 0.104E-03 -.323E-03
   0.647E+02 0.212E+02 0.767E+01   -.905E+02 -.401E+02 -.739E+01   0.258E+02 0.189E+02 -.288E+00   0.226E-03 0.328E-03 -.367E-03
   0.605E+02 0.285E+02 0.522E+01   -.858E+02 -.483E+02 -.555E+01   0.253E+02 0.199E+02 0.331E+00   0.965E-06 -.182E-03 0.159E-03
   0.557E+02 -.444E+02 -.201E+01   -.855E+02 0.566E+02 0.184E+01   0.298E+02 -.122E+02 0.166E+00   0.630E-03 -.843E-03 -.542E-03
   0.512E+02 -.461E+02 -.725E+01   -.804E+02 0.590E+02 0.685E+01   0.292E+02 -.129E+02 0.394E+00   0.642E-03 -.420E-05 -.805E-03
   0.543E+02 -.396E+02 0.932E+01   -.841E+02 0.522E+02 -.922E+01   0.298E+02 -.126E+02 -.922E-01   0.812E-03 -.962E-04 0.422E-03
   -.544E+02 0.396E+02 -.933E+01   0.842E+02 -.522E+02 0.924E+01   -.298E+02 0.126E+02 0.916E-01   -.777E-03 0.138E-03 -.352E-03
   -.512E+02 0.461E+02 0.724E+01   0.805E+02 -.590E+02 -.684E+01   -.292E+02 0.129E+02 -.393E+00   -.459E-03 0.288E-04 0.731E-03
   -.558E+02 0.444E+02 0.202E+01   0.856E+02 -.567E+02 -.186E+01   -.298E+02 0.122E+02 -.168E+00   -.474E-03 0.866E-03 0.530E-03
   0.575E+01 0.663E+02 -.212E+01   -.214E+01 -.984E+02 0.235E+01   -.362E+01 0.321E+02 -.232E+00   -.301E-03 0.744E-03 -.771E-03
   0.122E+02 0.660E+02 -.504E+01   -.875E+01 -.978E+02 0.445E+01   -.347E+01 0.318E+02 0.585E+00   0.130E-03 0.335E-05 -.139E-03
   0.114E+02 0.689E+02 0.104E+02   -.729E+01 -.101E+03 -.107E+02   -.416E+01 0.319E+02 0.283E+00   -.378E-03 0.448E-03 0.856E-03
   -.114E+02 -.689E+02 -.104E+02   0.727E+01 0.101E+03 0.107E+02   0.416E+01 -.319E+02 -.280E+00   0.293E-03 -.391E-03 -.784E-03
   -.122E+02 -.661E+02 0.504E+01   0.874E+01 0.979E+02 -.445E+01   0.347E+01 -.318E+02 -.585E+00   -.286E-03 0.134E-03 0.692E-04
   -.573E+01 -.664E+02 0.213E+01   0.211E+01 0.985E+02 -.236E+01   0.362E+01 -.321E+02 0.230E+00   0.193E-03 -.631E-03 0.803E-03
   -.884E+02 0.141E+02 0.518E+01   0.117E+03 0.328E+00 -.656E+01   -.287E+02 -.144E+02 0.138E+01   -.341E-03 0.460E-04 -.727E-03
   -.879E+02 0.124E+02 -.122E+02   0.117E+03 0.233E+01 0.139E+02   -.287E+02 -.147E+02 -.171E+01   -.166E-03 0.123E-03 -.906E-03
   -.837E+02 0.112E+02 0.145E+02   0.112E+03 0.379E+01 -.156E+02   -.282E+02 -.150E+02 0.120E+01   0.466E-03 0.236E-03 -.278E-04
   0.837E+02 -.112E+02 -.144E+02   -.112E+03 -.381E+01 0.156E+02   0.282E+02 0.150E+02 -.119E+01   -.639E-03 0.250E-03 0.971E-04
   0.879E+02 -.124E+02 0.122E+02   -.117E+03 -.231E+01 -.139E+02   0.287E+02 0.147E+02 0.171E+01   0.366E-04 0.342E-03 0.845E-03
   0.884E+02 -.141E+02 -.520E+01   -.117E+03 -.311E+00 0.658E+01   0.286E+02 0.144E+02 -.138E+01   0.200E-03 0.379E-03 0.735E-03
   0.353E+02 -.743E+02 -.104E+02   -.626E+02 0.907E+02 0.114E+02   0.273E+02 -.165E+02 -.935E+00   0.334E-03 0.441E-03 0.504E-03
   0.339E+02 -.828E+02 -.116E+02   -.609E+02 0.100E+03 0.130E+02   0.270E+02 -.176E+02 -.138E+01   -.218E-03 -.505E-04 0.863E-03
   0.308E+02 -.803E+02 0.963E+01   -.580E+02 0.974E+02 -.102E+02   0.271E+02 -.171E+02 0.604E+00   -.794E-04 -.299E-03 0.782E-03
   -.308E+02 0.803E+02 -.964E+01   0.579E+02 -.974E+02 0.102E+02   -.271E+02 0.171E+02 -.605E+00   -.185E-03 -.713E-04 -.694E-03
   -.339E+02 0.828E+02 0.116E+02   0.609E+02 -.100E+03 -.130E+02   -.270E+02 0.176E+02 0.138E+01   -.146E-03 -.259E-03 -.952E-03
   -.353E+02 0.742E+02 0.104E+02   0.626E+02 -.907E+02 -.114E+02   -.273E+02 0.165E+02 0.936E+00   -.604E-03 -.740E-03 -.471E-03
   0.457E+02 0.664E+02 -.447E+01   -.462E+02 -.983E+02 0.516E+01   0.490E+00 0.318E+02 -.692E+00   -.287E-03 0.142E-02 -.232E-03
   0.542E+02 0.705E+02 -.147E+02   -.558E+02 -.103E+03 0.166E+02   0.160E+01 0.321E+02 -.181E+01   -.742E-04 -.156E-03 -.337E-03
   0.549E+02 0.694E+02 0.838E+01   -.562E+02 -.102E+03 -.873E+01   0.128E+01 0.322E+02 0.342E+00   -.275E-03 0.604E-03 0.851E-03
   -.549E+02 -.694E+02 -.838E+01   0.562E+02 0.102E+03 0.872E+01   -.127E+01 -.322E+02 -.341E+00   0.738E-03 -.719E-03 -.801E-03
   -.542E+02 -.705E+02 0.148E+02   0.558E+02 0.103E+03 -.166E+02   -.159E+01 -.321E+02 0.181E+01   0.517E-03 0.364E-04 0.272E-03
   -.457E+02 -.664E+02 0.446E+01   0.462E+02 0.982E+02 -.515E+01   -.479E+00 -.318E+02 0.691E+00   0.727E-03 -.152E-02 0.221E-03
   0.211E+02 0.178E+01 -.462E+02   -.343E+02 -.276E+01 0.770E+02   0.132E+02 0.975E+00 -.308E+02   0.444E-03 -.456E-03 -.137E-02
   -.332E+00 -.272E-01 -.486E+02   0.429E+00 -.176E-01 0.812E+02   -.931E-01 0.418E-01 -.326E+02   -.241E-03 0.199E-03 -.648E-04
   -.129E+01 0.586E-01 0.360E+02   0.221E+01 0.120E+00 -.684E+02   -.918E+00 -.181E+00 0.323E+02   -.262E-04 0.508E-04 0.448E-03
   0.128E+01 -.529E-01 -.360E+02   -.220E+01 -.126E+00 0.684E+02   0.916E+00 0.181E+00 -.323E+02   0.646E-04 -.891E-04 -.440E-03
   0.348E+00 0.238E-01 0.486E+02   -.450E+00 0.237E-01 -.812E+02   0.981E-01 -.444E-01 0.326E+02   0.266E-03 -.193E-03 0.117E-03
   -.212E+02 -.180E+01 0.462E+02   0.344E+02 0.277E+01 -.770E+02   -.132E+02 -.977E+00 0.308E+02   -.420E-03 0.429E-03 0.139E-02
   0.999E+02 0.493E+02 -.956E+01   -.979E+02 -.495E+02 0.977E+01   -.199E+01 0.259E+00 -.216E+00   0.892E-04 -.396E-04 -.384E-03
   0.111E+03 0.517E+02 -.252E+02   -.109E+03 -.527E+02 0.251E+02   -.189E+01 0.102E+01 0.126E+00   -.738E-04 0.186E-03 -.592E-03
   0.106E+03 0.477E+02 0.160E+02   -.104E+03 -.484E+02 -.160E+02   -.197E+01 0.688E+00 -.663E-01   0.173E-03 -.427E-03 0.114E-02
   -.106E+03 -.477E+02 -.160E+02   0.104E+03 0.484E+02 0.160E+02   0.198E+01 -.689E+00 0.667E-01   0.437E-03 -.230E-04 -.108E-02
   -.111E+03 -.517E+02 0.252E+02   0.109E+03 0.527E+02 -.251E+02   0.190E+01 -.102E+01 -.126E+00   0.648E-03 -.613E-03 0.494E-03
   -.999E+02 -.493E+02 0.955E+01   0.979E+02 0.495E+02 -.977E+01   0.199E+01 -.259E+00 0.216E+00   0.543E-03 -.336E-03 0.392E-03
   -.885E+02 0.690E+02 -.115E+02   0.880E+02 -.669E+02 0.114E+02   0.523E+00 -.210E+01 0.109E+00   0.408E-03 0.564E-03 -.324E-03
   -.981E+02 0.711E+02 -.249E+02   0.981E+02 -.690E+02 0.248E+02   0.290E-01 -.216E+01 0.180E+00   -.937E-04 0.483E-03 -.456E-03
   -.988E+02 0.667E+02 0.185E+02   0.983E+02 -.647E+02 -.184E+02   0.462E+00 -.199E+01 -.659E-01   0.464E-03 0.502E-03 0.147E-02
   0.988E+02 -.667E+02 -.185E+02   -.983E+02 0.647E+02 0.184E+02   -.462E+00 0.199E+01 0.667E-01   -.303E-03 0.116E-03 -.130E-02
   0.981E+02 -.711E+02 0.249E+02   -.981E+02 0.690E+02 -.247E+02   -.286E-01 0.216E+01 -.179E+00   0.143E-03 0.218E-03 0.321E-03
   0.885E+02 -.690E+02 0.115E+02   -.880E+02 0.669E+02 -.114E+02   -.524E+00 0.211E+01 -.111E+00   -.384E-03 0.214E-04 0.351E-03
   -.931E+01 -.110E+03 -.850E+01   0.792E+01 0.109E+03 0.893E+01   0.139E+01 0.152E+01 -.425E+00   -.264E-04 -.191E-03 -.413E-03
   -.970E+01 -.122E+03 -.251E+02   0.787E+01 0.120E+03 0.249E+02   0.183E+01 0.115E+01 0.174E+00   -.200E-03 -.408E-03 -.301E-03
   -.122E+02 -.116E+03 0.178E+02   0.106E+02 0.115E+03 -.177E+02   0.154E+01 0.135E+01 -.134E+00   -.369E-03 -.104E-03 0.676E-03
   0.122E+02 0.116E+03 -.178E+02   -.106E+02 -.115E+03 0.177E+02   -.154E+01 -.135E+01 0.135E+00   -.279E-03 -.136E-03 -.526E-03
   0.972E+01 0.122E+03 0.251E+02   -.789E+01 -.120E+03 -.249E+02   -.183E+01 -.115E+01 -.174E+00   -.316E-03 0.176E-03 0.121E-03
   0.930E+01 0.110E+03 0.848E+01   -.791E+01 -.109E+03 -.891E+01   -.140E+01 -.153E+01 0.426E+00   -.540E-03 -.152E-03 0.472E-03
   0.316E+00 -.312E+01 -.686E+02   -.316E+00 0.310E+01 0.686E+02   -.629E-02 0.173E-01 -.501E-01   -.362E-03 -.643E-03 -.519E-03
   0.273E+01 -.500E+00 -.311E+02   -.266E+01 0.431E+00 0.316E+02   -.701E-01 0.651E-01 -.485E+00   -.254E-03 0.888E-04 0.335E-03
   -.477E+01 -.563E+01 -.497E+02   0.465E+01 0.563E+01 0.499E+02   0.120E+00 -.224E-02 -.202E+00   -.523E-03 -.705E-03 -.115E-03
   -.270E+01 0.509E+00 0.311E+02   0.264E+01 -.439E+00 -.316E+02   0.695E-01 -.655E-01 0.483E+00   0.267E-03 -.113E-03 -.440E-03
   -.312E+00 0.313E+01 0.686E+02   0.312E+00 -.311E+01 -.687E+02   0.610E-02 -.164E-01 0.483E-01   0.280E-03 0.739E-03 0.322E-03
   0.474E+01 0.562E+01 0.497E+02   -.462E+01 -.562E+01 -.499E+02   -.119E+00 0.270E-02 0.200E+00   0.503E-03 0.740E-03 0.345E-05
   -.890E+01 -.627E+01 -.586E+02   0.866E+01 0.613E+01 0.590E+02   0.239E+00 0.135E+00 -.357E+00   -.278E-04 0.397E-03 -.713E-03
   0.279E+01 0.233E+00 -.494E+02   -.275E+01 -.221E+00 0.494E+02   -.439E-01 -.640E-02 0.393E-01   0.527E-04 -.852E-04 0.514E-04
   0.290E+01 0.768E+00 -.442E+02   -.284E+01 -.899E+00 0.443E+02   -.526E-01 0.119E+00 -.140E+00   0.294E-03 0.200E-03 0.883E-03
   -.290E+01 -.758E+00 0.442E+02   0.285E+01 0.888E+00 -.443E+02   0.533E-01 -.118E+00 0.141E+00   -.320E-03 -.105E-03 -.639E-03
   -.280E+01 -.220E+00 0.494E+02   0.276E+01 0.207E+00 -.494E+02   0.442E-01 0.640E-02 -.373E-01   -.917E-04 0.116E-03 -.102E-03
   0.892E+01 0.627E+01 0.586E+02   -.869E+01 -.614E+01 -.590E+02   -.240E+00 -.135E+00 0.358E+00   0.604E-04 -.299E-03 0.957E-03
   0.794E+01 0.401E+02 0.353E+00   -.882E+01 -.395E+02 -.234E+00   0.890E+00 -.603E+00 -.132E+00   -.486E-03 -.274E-03 0.305E-04
   0.871E+01 0.399E+02 -.705E+01   -.980E+01 -.391E+02 0.692E+01   0.107E+01 -.854E+00 0.132E+00   0.523E-03 0.732E-03 0.353E-04
   0.109E+02 0.404E+02 0.848E+01   -.120E+02 -.398E+02 -.837E+01   0.113E+01 -.645E+00 -.144E+00   -.571E-03 0.554E-04 0.927E-03
   -.109E+02 -.404E+02 -.848E+01   0.120E+02 0.397E+02 0.837E+01   -.111E+01 0.630E+00 0.143E+00   0.468E-03 0.734E-03 -.859E-03
   -.872E+01 -.399E+02 0.703E+01   0.980E+01 0.390E+02 -.690E+01   -.107E+01 0.840E+00 -.130E+00   -.550E-03 0.314E-04 -.141E-03
   -.794E+01 -.400E+02 -.368E+00   0.881E+01 0.394E+02 0.247E+00   -.890E+00 0.588E+00 0.136E+00   0.511E-03 0.102E-02 -.338E-04
   -.379E+02 -.109E+02 -.528E+01   0.379E+02 0.960E+01 0.513E+01   0.248E-01 0.132E+01 0.155E+00   -.519E-03 0.207E-03 -.449E-03
   -.399E+02 -.117E+02 -.708E+01   0.397E+02 0.103E+02 0.691E+01   0.180E+00 0.136E+01 0.165E+00   0.187E-03 -.220E-03 -.537E-04
   -.415E+02 -.137E+02 0.886E+01   0.414E+02 0.126E+02 -.876E+01   0.670E-01 0.119E+01 -.977E-01   -.735E-03 -.351E-03 0.521E-03
   0.414E+02 0.137E+02 -.884E+01   -.414E+02 -.125E+02 0.875E+01   -.465E-01 -.119E+01 0.933E-01   -.517E-04 -.304E-04 -.418E-03
   0.399E+02 0.116E+02 0.706E+01   -.397E+02 -.103E+02 -.689E+01   -.167E+00 -.134E+01 -.161E+00   -.889E-03 -.211E-03 -.446E-04
   0.378E+02 0.109E+02 0.528E+01   -.378E+02 -.958E+01 -.513E+01   -.454E-02 -.131E+01 -.154E+00   -.234E-03 -.550E-03 0.428E-03
   0.301E+02 -.288E+02 -.381E+01   -.289E+02 0.295E+02 0.370E+01   -.121E+01 -.639E+00 0.102E+00   0.559E-03 -.930E-03 -.269E-03
   0.305E+02 -.282E+02 -.781E+01   -.292E+02 0.287E+02 0.764E+01   -.131E+01 -.538E+00 0.166E+00   0.115E-03 0.610E-04 -.418E-03
   0.314E+02 -.297E+02 0.913E+01   -.303E+02 0.302E+02 -.906E+01   -.103E+01 -.492E+00 -.678E-01   0.530E-03 -.386E-04 0.403E-03
   -.313E+02 0.296E+02 -.913E+01   0.303E+02 -.301E+02 0.906E+01   0.102E+01 0.498E+00 0.693E-01   0.214E-03 -.380E-03 -.362E-03
   -.305E+02 0.282E+02 0.782E+01   0.291E+02 -.287E+02 -.765E+01   0.130E+01 0.548E+00 -.167E+00   0.558E-03 -.505E-03 0.353E-03
   -.300E+02 0.288E+02 0.383E+01   0.288E+02 -.295E+02 -.372E+01   0.120E+01 0.647E+00 -.106E+00   0.115E-03 0.524E-03 0.305E-03
   -.139E+01 -.225E+00 0.722E+02   0.161E+01 0.260E+00 -.800E+02   -.219E+00 -.344E-01 0.784E+01   -.490E-05 -.280E-04 -.872E-04
   0.224E-01 0.935E-01 -.707E+02   -.471E-02 -.986E-01 0.785E+02   -.221E-01 0.608E-02 -.789E+01   0.330E-04 -.360E-04 0.108E-03
   0.215E+02 0.983E+00 -.650E+02   -.246E+02 -.122E+01 0.722E+02   0.315E+01 0.236E+00 -.712E+01   0.398E-04 0.306E-04 0.752E-04
   -.214E+02 -.986E+00 0.651E+02   0.245E+02 0.123E+01 -.722E+02   -.314E+01 -.235E+00 0.713E+01   -.303E-04 -.292E-04 -.638E-04
   -.281E-01 -.895E-01 0.707E+02   0.112E-01 0.941E-01 -.785E+02   0.211E-01 -.549E-02 0.789E+01   -.235E-04 0.337E-04 -.819E-04
   0.140E+01 0.225E+00 -.722E+02   -.162E+01 -.260E+00 0.800E+02   0.219E+00 0.343E-01 -.784E+01   0.846E-05 0.214E-04 0.776E-04
 -----------------------------------------------------------------------------------------------
   -.468E-02 -.187E-01 0.109E-01   0.344E-13 0.137E-12 -.995E-13   0.507E-02 0.184E-01 -.117E-01   0.177E-03 0.220E-03 0.150E-03
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      2.81440      0.68814      0.50578         0.001831     -0.000070     -0.001243
      2.94978      0.74611      7.35777        -0.003188     -0.003984      0.005955
      2.80921      0.66595     14.32441        -0.003067     -0.000011      0.002712
      1.96825      7.60637      6.41033         0.001040      0.002523     -0.006295
      1.82779      7.52623     13.37679         0.001628      0.006481     -0.008460
      1.96330      7.58444     20.22878        -0.003139      0.001556     -0.001784
      7.50214      2.15185      0.45732         0.003824      0.007806     -0.010897
      7.44068      2.17768      7.36560         0.000354      0.000796     -0.004032
      7.55397      2.12800     14.31197        -0.005793      0.014082      0.002604
     -2.77638      6.14449      6.42256         0.004156     -0.014790     -0.002550
     -2.66312      6.09488     13.36896        -0.001464     -0.004618      0.000015
     -2.72472      6.12062     20.27727        -0.004510     -0.009650      0.008739
      3.95137      5.40617      0.44852         0.000705     -0.010211      0.000558
      3.94651      5.34445      7.35913         0.000516      0.000529     -0.002376
      3.94290      5.44836     14.29460         0.006041      0.002587     -0.007680
      0.83459      2.82412      6.43996        -0.003067     -0.002761      0.005444
      0.83109      2.92795     13.37542         0.000921     -0.001230      0.001453
      0.82604      2.86621     20.28602         0.000537      0.009560     -0.001609
      1.86198      7.55066      3.90671         0.009665     -0.002262     -0.023028
      1.97820      7.61937     10.88189        -0.010289     -0.009720     -0.001675
      1.84676      7.54027     17.72783         0.013448     -0.005646     -0.021479
      2.93061      0.73206      3.00670        -0.013288      0.007339      0.021756
      2.79925      0.65301      9.85262         0.009794      0.010867      0.002762
      2.91567      0.72166     16.82793        -0.011389      0.005386      0.026956
     -2.68478      6.12091      3.92506        -0.007925      0.000612     -0.004524
     -2.78523      6.17397     10.87078        -0.009924     -0.007083      0.004500
     -2.77756      6.18149     17.77362        -0.001857     -0.015842      0.007864
      7.55498      2.09109      2.96099         0.000894      0.014747     -0.007365
      7.56286      2.09849      9.86371         0.008986      0.004877     -0.002060
      7.46238      2.15156     16.80944         0.006773     -0.003512      0.007953
      0.82752      2.88538      3.93980         0.000581     -0.000911     -0.003096
      0.82718      2.74868     10.87953        -0.001401     -0.007492      0.004730
      0.83652      2.77361     17.78358        -0.002137      0.001780      0.002011
      3.94093      5.49869      2.95093         0.004823     -0.001442      0.000626
      3.95040      5.52373      9.85502         0.003045      0.007649     -0.003192
      3.94999      5.38694     16.79473         0.001764      0.000657      0.004543
     -0.85439      4.03221      1.73839        -0.009059     -0.013320     -0.001353
     -0.84083      4.02213      8.63215         0.007429     -0.000574      0.004233
     -0.84849      4.03870     15.57891        -0.008214     -0.010262     -0.004269
      5.62622      4.23380      5.15564        -0.000975      0.002629      0.004383
      5.61852      4.25041     12.10241        -0.015343     -0.006257     -0.004178
      5.63193      4.24038     18.99613         0.000215      0.005477      0.001090
      1.70623      5.51205      1.70272         0.009212     -0.022247      0.000210
      1.71236      5.53849      8.62385         0.001726     -0.001535     -0.001430
      1.70691      5.50669     15.54723         0.012001     -0.008797      0.000022
      3.07056      2.76573      5.18730        -0.002487      0.005168      0.000142
      3.06514      2.73392     12.11066         0.007270     -0.001515      0.002019
      3.07114      2.76052     19.03189        -0.000241      0.019022     -0.000696
     -0.88005      6.98611      1.73834        -0.000600     -0.000941     -0.008231
     -0.87202      6.98372      8.61467         0.000477      0.009368     -0.003839
     -0.85437      6.99540     15.55918        -0.006857      0.005145      0.013690
      5.63201      1.27696      5.17539         0.005124      0.004415     -0.013467
      5.64963      1.28862     12.11988        -0.002283     -0.000701      0.004440
      5.65755      1.28624     18.99622        -0.000757      0.009979      0.007489
      5.03194      1.01080      1.66817        -0.011469      0.001217     -0.005411
      5.03153      1.01501      8.72011         0.011976      0.008654     -0.007089
      5.01348      1.04199     15.49914        -0.013071     -0.004082      0.001559
     -0.23592      7.23051      5.23536         0.012529      0.005823     -0.001188
     -0.25404      7.25739     12.01449        -0.009764     -0.005713      0.007359
     -0.25446      7.26160     19.06652         0.014816      0.002134      0.005498
      6.14562      3.80611      1.76674        -0.009652     -0.003103      0.009706
      6.15162      3.84875      8.71132         0.003711     -0.006051      0.010743
      6.14626      3.84195     15.51782        -0.007973      0.001441     -0.001190
     -1.36853      4.43054      5.21679         0.000898      0.000476      0.001273
     -1.37400      4.42371     12.02321        -0.006997      0.006240     -0.010126
     -1.36809      4.46636     18.96775         0.003191      0.005156     -0.009684
      3.17896      3.41289      1.75633        -0.022122     -0.013955      0.000480
      3.14524      3.40830      8.72790        -0.006272      0.002500     -0.000319
      3.15389      3.38977     15.51801        -0.010923      0.004191     -0.001545
      1.62366      4.88264      5.21647         0.012432     -0.007821      0.001427
      1.63233      4.86418     12.00671         0.007240     -0.007746      0.000269
      1.59834      4.85956     18.97822         0.023782      0.009221     -0.000502
      0.05718      0.00427      1.60936        -0.003258      0.001117     -0.005102
      0.00064      0.00288      8.26593         0.003341     -0.002848     -0.003040
     -4.79086      8.26782     15.79522        -0.001228     -0.002302      0.005111
      0.01617      0.00461      4.93937         0.001455      0.002247     -0.005464
     -4.77528      8.26956     12.46858        -0.003283      0.002883      0.002847
     -0.05598     -0.00434     19.12525         0.002811     -0.000925      0.005663
      1.20743      2.13666      1.77867         0.004566     -0.001487     -0.000392
      1.18790      2.04203      8.65055        -0.000924      0.003424      0.001450
      1.18394      2.07057     15.54780         0.003799      0.007269     -0.004457
      3.59359      6.20181      5.18675        -0.005508     -0.006081      0.004385
      3.58964      6.23040     12.08400        -0.000256     -0.002477     -0.001761
      3.57001      6.13544     18.95579        -0.005687      0.002426      0.000918
      7.19037     -0.00955      1.72077        -0.006095     -0.004014      0.013388
      7.19253      0.00275      8.64607         0.004160     -0.001751     -0.000433
      7.14213      0.00487     15.53918        -0.000192     -0.003893     -0.010628
      2.41146     -0.00481      5.19537        -0.000029      0.002141      0.010207
     -2.41503      8.26972     12.08850        -0.004134      0.000161      0.000262
      2.36305      0.00954     19.01396         0.005915      0.002650     -0.013011
     -3.56099      6.15089      1.76291         0.007161      0.001528      0.000524
      5.95537      6.22830      8.64469        -0.004416     -0.004228      0.001211
     -3.57976      6.20393     15.53765        -0.001796     -0.000113     -0.002138
     -1.19489      2.06851      5.19691         0.003400      0.001147      0.001971
     -1.17780      2.04419     12.08987         0.005540      0.004430     -0.001263
     -1.21377      2.12164     18.97159        -0.005697     -0.000741     -0.000048
      0.00223      5.49973      6.92759        -0.006677     -0.004328      0.000840
      0.00177      5.50935     13.81185        -0.004769     -0.004060      0.000360
     -0.01953      5.50174      0.01218        -0.003121      0.005266     -0.002196
      4.77582      2.76309      6.92270         0.004721      0.004032      0.000416
      4.77541      2.77278     13.80700         0.006690      0.003892     -0.001122
      4.79691      2.77062     20.72237         0.003292     -0.005131      0.003183
      4.76039      2.70722      3.47023         0.003542     -0.000020      0.012953
      4.78425      2.75249     10.40389        -0.002813      0.005716     -0.001722
      4.77122      2.74609     17.27367         0.003385     -0.011159     -0.006199
      0.00624      5.52631      3.46088        -0.003451      0.011122      0.006013
     -0.00665      5.51998     10.33069         0.002898     -0.005848      0.000951
      0.01715      5.56530     17.26436        -0.003709     -0.000138     -0.013911
      3.66927      0.24639      1.72715         0.012004      0.009018     -0.013095
      3.67528      0.24533      8.63624        -0.017346     -0.013180      0.003398
      3.66530      0.25160     15.55232         0.025281      0.000287     -0.025913
      1.11219      8.02100      5.18230        -0.018983     -0.016212      0.025171
      1.10221      8.02722     12.09832         0.019467     -0.000550     -0.002603
      1.10824      8.02620     19.00740        -0.012493     -0.023727      0.015312
      7.50708      3.03925      1.73116         0.024861     -0.002223      0.006635
      7.49738      3.05757      8.64334        -0.013780      0.010569     -0.006682
      7.50019      3.06305     15.55177         0.019960      0.008390     -0.001490
     -2.72278      5.20931      5.18284        -0.001481      0.000650     -0.002156
     -2.71989      5.21477     12.09117         0.025621      0.001489      0.008597
     -2.72981      5.23316     19.00337        -0.008573      0.010565     -0.005358
      3.16121      4.97531      1.71413        -0.005755      0.034598     -0.011948
      3.15542      4.96844      8.64140         0.003754     -0.001666     -0.005637
      3.15197      4.95179     15.53553        -0.008192      0.002574      0.004344
      1.62574      3.32052      5.19896        -0.007637      0.004539     -0.003347
      1.62230      3.30389     12.09316        -0.016496      0.009850      0.004895
      1.61633      3.29701     19.02044        -0.007681     -0.027089      0.010586
      0.04380      0.00914      3.95968         0.001355      0.000869      0.002417
     -4.77238      8.26861     13.44675        -0.004428      0.000939     -0.003030
      9.10461     -0.03345     20.02120         0.002143     -0.004331     -0.006757
      0.44717      0.03330      0.71274        -0.001886      0.004241      0.006106
     -0.00214      0.00375      7.28775         0.004141     -0.000843      0.003461
     -4.81857      8.26330     16.77491        -0.001351     -0.000894     -0.002026
 -----------------------------------------------------------------------------------
    total drift:                                0.000561     -0.000168     -0.000659


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -934.62905044 eV

  energy  without entropy=     -934.62905044  energy(sigma->0) =     -934.62905044
 
 d Force = 0.1424309E-03[ 0.172E-04, 0.268E-03]  d Energy = 0.1501129E-03-0.768E-05
 d Force = 0.1050690E+00[ 0.105E+00, 0.105E+00]  d Ewald  = 0.1050684E+00 0.643E-06


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.04: real time    0.04


--------------------------------------------------------------------------------------------------------


 stress matrix after NEB project (eV)
    -46.79386      0.52677      0.32404
      0.52677    -44.01812     -0.21290
      0.32404     -0.21290    -45.78509
  FORCES: max atom, RMS     0.037052    0.013984
  FORCE total and by dimension    0.160658    0.034598
  Stress total and by dimension   78.894807   46.793858


--------------------------------------------------------------------------------------------------------


    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   :      61327.92 KBytes
  max/ min on nodes  :       5747.05       4785.26

    ORTHCH:  cpu time    0.24: real time    0.24
     LOOP+:  cpu time    9.38: real time    9.42


----------------------------------------- Iteration   69(   1)  ---------------------------------------


    POTLOK:  cpu time    0.03: real time    0.03
    SETDIJ:  cpu time    0.01: real time    0.01
     EDDAV:  cpu time    1.74: real time    1.74
       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    1.83: real time    1.83

 eigenvalue-minimisations  :  4176
 total energy-change (2. order) :-0.1914766E-04  (-0.1441430E-01)
 number of electron     864.0000003 magnetization 
 augmentation part      122.8598151 magnetization 

 Broyden mixing:
  rms(total) = 0.81981E-02    rms(broyden)= 0.81613E-02
  rms(prec ) = 0.83384E-02
  weight for this iteration     100.00

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      3158.96111844
  Ewald energy   TEWEN  =    -49542.97523184
  -Hartree energ DENC   =    -17288.83295853
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      3631.58259330
  PAW double counting   =    101746.47568179  -101742.72316734
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -8039.80339036
  atomic energy  EATOM  =     67142.68628395
  ---------------------------------------------------
  free energy    TOTEN  =      -934.62907059 eV

  energy without entropy =     -934.62907059  energy(sigma->0) =     -934.62907059


--------------------------------------------------------------------------------------------------------




----------------------------------------- Iteration   69(   2)  ---------------------------------------


    POTLOK:  cpu time    0.03: real time    0.03
    SETDIJ:  cpu time    0.01: real time    0.01
    EDDIAG:  cpu time    0.34: real time    0.34
  RMM-DIIS:  cpu time    0.72: real time    0.73
    ORTHCH:  cpu time    0.12: real time    0.12
       DOS:  cpu time    0.00: real time    0.00
    CHARGE:  cpu time    0.04: real time    0.05
    MIXING:  cpu time    0.00: real time    0.00
    --------------------------------------------
      LOOP:  cpu time    1.27: real time    1.28

 eigenvalue-minimisations  :  4177
 total energy-change (2. order) :-0.3308604E-03  (-0.3746063E-03)
 number of electron     864.0000003 magnetization 
 augmentation part      122.8598010 magnetization 

 Broyden mixing:
  rms(total) = 0.30838E-02    rms(broyden)= 0.30704E-02
  rms(prec ) = 0.32501E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.9569
  0.9569

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      3158.96111844
  Ewald energy   TEWEN  =    -49542.97523184
  -Hartree energ DENC   =    -17288.84742230
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      3631.58425657
  PAW double counting   =    101748.51986869  -101744.76730454
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -8039.79097042
  atomic energy  EATOM  =     67142.68628395
  ---------------------------------------------------
  free energy    TOTEN  =      -934.62940145 eV

  energy without entropy =     -934.62940145  energy(sigma->0) =     -934.62940145


--------------------------------------------------------------------------------------------------------




----------------------------------------- Iteration   69(   3)  ---------------------------------------


    POTLOK:  cpu time    0.03: real time    0.03
    SETDIJ:  cpu time    0.01: real time    0.01
    EDDIAG:  cpu time    0.34: real time    0.34
  RMM-DIIS:  cpu time    0.89: real time    0.89
    ORTHCH:  cpu time    0.12: real time    0.12
       DOS:  cpu time    0.00: real time    0.00
    CHARGE:  cpu time    0.04: real time    0.04
    MIXING:  cpu time    0.00: real time    0.00
    --------------------------------------------
      LOOP:  cpu time    1.44: real time    1.44

 eigenvalue-minimisations  :  5056
 total energy-change (2. order) : 0.2713721E-04  (-0.1253757E-04)
 number of electron     864.0000003 magnetization 
 augmentation part      122.8598681 magnetization 

 Broyden mixing:
  rms(total) = 0.19747E-02    rms(broyden)= 0.19729E-02
  rms(prec ) = 0.20912E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.6525
  1.0610  2.2441

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      3158.96111844
  Ewald energy   TEWEN  =    -49542.97523184
  -Hartree energ DENC   =    -17288.84192372
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      3631.58423301
  PAW double counting   =    101748.89633019  -101745.14414633
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -8039.79603801
  atomic energy  EATOM  =     67142.68628395
  ---------------------------------------------------
  free energy    TOTEN  =      -934.62937431 eV

  energy without entropy =     -934.62937431  energy(sigma->0) =     -934.62937431


--------------------------------------------------------------------------------------------------------




----------------------------------------- Iteration   69(   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    0.78
    ORTHCH:  cpu time    0.11: real time    0.12
       DOS:  cpu time    0.00: real time    0.00
    CHARGE:  cpu time    0.04: real time    0.04
    MIXING:  cpu time    0.00: real time    0.00
    --------------------------------------------
      LOOP:  cpu time    1.32: real time    1.33

 eigenvalue-minimisations  :  4374
 total energy-change (2. order) : 0.6972041E-05  (-0.6957072E-05)
 number of electron     864.0000003 magnetization 
 augmentation part      122.8599455 magnetization 

 Broyden mixing:
  rms(total) = 0.63684E-03    rms(broyden)= 0.63601E-03
  rms(prec ) = 0.67391E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.3095
  2.2185  1.0067  0.7031

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      3158.96111844
  Ewald energy   TEWEN  =    -49542.97523184
  -Hartree energ DENC   =    -17288.83627425
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      3631.58432858
  PAW double counting   =    101749.42875795  -101745.67748843
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -8039.80086173
  atomic energy  EATOM  =     67142.68628395
  ---------------------------------------------------
  free energy    TOTEN  =      -934.62936734 eV

  energy without entropy =     -934.62936734  energy(sigma->0) =     -934.62936734


--------------------------------------------------------------------------------------------------------




----------------------------------------- Iteration   69(   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    0.61: real time    0.62
    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    1.16: real time    1.17

 eigenvalue-minimisations  :  3121
 total energy-change (2. order) : 0.1177628E-05  (-0.4261018E-06)
 number of electron     864.0000003 magnetization 
 augmentation part      122.8599468 magnetization 

 Broyden mixing:
  rms(total) = 0.40408E-03    rms(broyden)= 0.40403E-03
  rms(prec ) = 0.42720E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.4664
  2.1406  0.8929  1.2356  1.5965

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      3158.96111844
  Ewald energy   TEWEN  =    -49542.97523184
  -Hartree energ DENC   =    -17288.83725145
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      3631.58437095
  PAW double counting   =    101749.45992011  -101745.70871196
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -8039.79986436
  atomic energy  EATOM  =     67142.68628395
  ---------------------------------------------------
  free energy    TOTEN  =      -934.62936616 eV

  energy without entropy =     -934.62936616  energy(sigma->0) =     -934.62936616


--------------------------------------------------------------------------------------------------------




----------------------------------------- Iteration   69(   6)  ---------------------------------------


    POTLOK:  cpu time    0.03: real time    0.03
    SETDIJ:  cpu time    0.01: real time    0.01
    EDDIAG:  cpu time    0.34: real time    0.34
  RMM-DIIS:  cpu time    0.78: real time    0.78
    ORTHCH:  cpu time    0.12: real time    0.12
       DOS:  cpu time    0.00: real time    0.00
    --------------------------------------------
      LOOP:  cpu time    1.27: real time    1.28

 eigenvalue-minimisations  :  4208
 total energy-change (2. order) :-0.2078450E-06  (-0.8062521E-06)
 number of electron     864.0000003 magnetization 
 augmentation part      122.8599468 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      3158.96111844
  Ewald energy   TEWEN  =    -49542.97523184
  -Hartree energ DENC   =    -17288.83928590
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      3631.58445324
  PAW double counting   =    101749.52847333  -101745.77739288
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -8039.79778471
  atomic energy  EATOM  =     67142.68628395
  ---------------------------------------------------
  free energy    TOTEN  =      -934.62936637 eV

  energy without entropy =     -934.62936637  energy(sigma->0) =     -934.62936637


--------------------------------------------------------------------------------------------------------




 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 -71.5124       2 -71.4677       3 -71.4809       4 -71.4804       5 -71.4673
       6 -71.5122       7 -71.5107       8 -71.4633       9 -71.4868      10 -71.4865
      11 -71.4628      12 -71.5106      13 -71.4979      14 -71.4530      15 -71.5073
      16 -71.5066      17 -71.4528      18 -71.4980      19 -71.4664      20 -71.4858
      21 -71.5068      22 -71.5067      23 -71.4860      24 -71.4670      25 -71.4885
      26 -71.4897      27 -71.5371      28 -71.5370      29 -71.4900      30 -71.4893
      31 -71.5106      32 -71.4816      33 -71.5139      34 -71.5140      35 -71.4818
      36 -71.5112      37 -71.7560      38 -71.7316      39 -71.6862      40 -71.6872
      41 -71.7329      42 -71.7573      43 -71.7386      44 -71.7268      45 -71.7062
      46 -71.7070      47 -71.7278      48 -71.7397      49 -71.7136      50 -71.7298
      51 -71.7047      52 -71.7056      53 -71.7308      54 -71.7147      55 -71.6964
      56 -71.6970      57 -71.6908      58 -71.6904      59 -71.6966      60 -71.6960
      61 -71.7583      62 -71.6912      63 -71.6927      64 -71.6917      65 -71.6910
      66 -71.7579      67 -71.7439      68 -71.6868      69 -71.6983      70 -71.6975
      71 -71.6862      72 -71.7437      73 -71.3170      74 -71.0871      75 -71.1501
      76 -71.1500      77 -71.0872      78 -71.3176      79 -44.6621      80 -44.5838
      81 -44.6205      82 -44.6204      83 -44.5839      84 -44.6625      85 -44.7051
      86 -44.5969      87 -44.6051      88 -44.6049      89 -44.5971      90 -44.7057
      91 -44.6168      92 -44.5893      93 -44.6357      94 -44.6354      95 -44.5894
      96 -44.6172      97 -44.7914      98 -44.9463      99 -44.8844     100 -44.9472
     101 -44.7925     102 -44.8854     103 -44.8396     104 -44.8632     105 -44.9022
     106 -44.9010     107 -44.8623     108 -44.8386     109 -86.5580     110 -86.5414
     111 -86.5326     112 -86.5325     113 -86.5414     114 -86.5582     115 -86.5858
     116 -86.5397     117 -86.5339     118 -86.5337     119 -86.5398     120 -86.5860
     121 -86.5696     122 -86.5358     123 -86.5482     124 -86.5479     125 -86.5358
     126 -86.5698     127 -35.7976     128 -35.7641     129 -36.2085     130 -36.2073
     131 -35.7638     132 -35.7975
 
 
 
 E-fermi :   2.0561     XC(G=0): -10.0062     alpha+bet :-11.5698


 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -36.0541      2.00000
      2     -36.0531      2.00000
      3     -36.0181      2.00000
      4     -36.0169      2.00000
      5     -35.9993      2.00000
      6     -35.9983      2.00000
      7     -35.9846      2.00000
      8     -35.9837      2.00000
      9     -35.9572      2.00000
     10     -35.9563      2.00000
     11     -35.9148      2.00000
     12     -35.9137      2.00000
     13     -35.8247      2.00000
     14     -35.8241      2.00000
     15     -35.7904      2.00000
     16     -35.7900      2.00000
     17     -35.7583      2.00000
     18     -35.7580      2.00000
     19     -35.7473      2.00000
     20     -35.7469      2.00000
     21     -35.7431      2.00000
     22     -35.7430      2.00000
     23     -35.7301      2.00000
     24     -35.7299      2.00000
     25     -35.7206      2.00000
     26     -35.7197      2.00000
     27     -35.7126      2.00000
     28     -35.7124      2.00000
     29     -35.7078      2.00000
     30     -35.7071      2.00000
     31     -18.3224      2.00000
     32     -18.3009      2.00000
     33     -18.2943      2.00000
     34     -18.2857      2.00000
     35     -18.2719      2.00000
     36     -18.2587      2.00000
     37     -18.2539      2.00000
     38     -18.2456      2.00000
     39     -18.2450      2.00000
     40     -18.2221      2.00000
     41     -18.2215      2.00000
     42     -18.1714      2.00000
     43     -18.1685      2.00000
     44     -18.1550      2.00000
     45     -18.1512      2.00000
     46     -18.1486      2.00000
     47     -18.0719      2.00000
     48     -18.0628      2.00000
     49     -17.5643      2.00000
     50     -17.4521      2.00000
     51     -17.4430      2.00000
     52     -17.3015      2.00000
     53     -17.2964      2.00000
     54     -17.2719      2.00000
     55     -17.2458      2.00000
     56     -17.2436      2.00000
     57     -17.2339      2.00000
     58     -17.2332      2.00000
     59     -17.2275      2.00000
     60     -17.2274      2.00000
     61     -17.2113      2.00000
     62     -17.1850      2.00000
     63     -17.1842      2.00000
     64     -17.1804      2.00000
     65     -17.1802      2.00000
     66     -17.1739      2.00000
     67     -17.1610      2.00000
     68     -17.1473      2.00000
     69     -17.1306      2.00000
     70     -17.1121      2.00000
     71     -17.1074      2.00000
     72     -17.1055      2.00000
     73     -17.0878      2.00000
     74     -17.0859      2.00000
     75     -17.0818      2.00000
     76     -17.0764      2.00000
     77     -17.0747      2.00000
     78     -17.0722      2.00000
     79     -17.0702      2.00000
     80     -17.0549      2.00000
     81     -17.0529      2.00000
     82     -17.0456      2.00000
     83     -17.0450      2.00000
     84     -17.0390      2.00000
     85     -17.0383      2.00000
     86     -17.0288      2.00000
     87     -17.0283      2.00000
     88     -17.0040      2.00000
     89     -16.9924      2.00000
     90     -16.9627      2.00000
     91     -16.9618      2.00000
     92     -16.9513      2.00000
     93     -16.9349      2.00000
     94     -16.9316      2.00000
     95     -16.9243      2.00000
     96     -16.9240      2.00000
     97     -16.9127      2.00000
     98     -16.8964      2.00000
     99     -16.8922      2.00000
    100     -16.8905      2.00000
    101     -16.8876      2.00000
    102     -16.8824      2.00000
    103     -16.8802      2.00000
    104     -16.8770      2.00000
    105     -16.8725      2.00000
    106     -16.8662      2.00000
    107     -16.8637      2.00000
    108     -16.8619      2.00000
    109     -16.8578      2.00000
    110     -16.8509      2.00000
    111     -16.8495      2.00000
    112     -16.8458      2.00000
    113     -16.8416      2.00000
    114     -16.8386      2.00000
    115     -16.8353      2.00000
    116     -16.8043      2.00000
    117     -16.8011      2.00000
    118     -16.7914      2.00000
    119     -16.7807      2.00000
    120     -16.7747      2.00000
    121     -16.7697      2.00000
    122     -16.7377      2.00000
    123     -16.7307      2.00000
    124     -16.6994      2.00000
    125     -16.6972      2.00000
    126     -16.6955      2.00000
    127     -16.6880      2.00000
    128     -16.6837      2.00000
    129     -16.6805      2.00000
    130     -16.6750      2.00000
    131     -16.6441      2.00000
    132     -16.6431      2.00000
    133     -16.6400      2.00000
    134     -16.6315      2.00000
    135     -16.6143      2.00000
    136     -16.6109      2.00000
    137     -16.5943      2.00000
    138     -16.5908      2.00000
    139     -15.5865      2.00000
    140     -15.4455      2.00000
    141     -15.4431      2.00000
    142     -15.4343      2.00000
    143     -15.4225      2.00000
    144     -15.3896      2.00000
    145     -15.3824      2.00000
    146     -15.3809      2.00000
    147     -15.3713      2.00000
    148     -15.3581      2.00000
    149     -15.3517      2.00000
    150     -15.3487      2.00000
    151     -15.3240      2.00000
    152     -15.3174      2.00000
    153     -15.3146      2.00000
    154     -15.3033      2.00000
    155     -15.2528      2.00000
    156     -15.2463      2.00000
    157     -15.2386      2.00000
    158     -15.2352      2.00000
    159     -15.2308      2.00000
    160     -15.2222      2.00000
    161     -15.2206      2.00000
    162     -15.2057      2.00000
    163     -15.2031      2.00000
    164     -15.1921      2.00000
    165     -15.1892      2.00000
    166     -15.1885      2.00000
    167     -15.1816      2.00000
    168     -15.1774      2.00000
    169     -15.1705      2.00000
    170     -15.1692      2.00000
    171     -15.1680      2.00000
    172     -15.1607      2.00000
    173     -15.1449      2.00000
    174     -15.1391      2.00000
    175     -15.1097      2.00000
    176     -15.0990      2.00000
    177     -15.0936      2.00000
    178     -15.0882      2.00000
    179     -15.0834      2.00000
    180     -15.0827      2.00000
    181     -15.0791      2.00000
    182     -15.0569      2.00000
    183     -15.0539      2.00000
    184     -15.0422      2.00000
    185     -15.0397      2.00000
    186     -15.0354      2.00000
    187     -15.0317      2.00000
    188     -15.0165      2.00000
    189     -15.0114      2.00000
    190     -14.9655      2.00000
    191     -14.9493      2.00000
    192     -14.9490      2.00000
    193     -14.9311      2.00000
    194     -14.8051      2.00000
    195     -14.7426      2.00000
    196     -14.7200      2.00000
    197     -14.6524      2.00000
    198     -14.6392      2.00000
    199      -5.3281      2.00000
    200      -5.1837      2.00000
    201      -5.1753      2.00000
    202      -5.0018      2.00000
    203      -4.9972      2.00000
    204      -4.9353      2.00000
    205      -4.9245      2.00000
    206      -4.9145      2.00000
    207      -4.9062      2.00000
    208      -4.9051      2.00000
    209      -4.8929      2.00000
    210      -4.8555      2.00000
    211      -4.8457      2.00000
    212      -4.8265      2.00000
    213      -4.8193      2.00000
    214      -4.8187      2.00000
    215      -4.8166      2.00000
    216      -4.8134      2.00000
    217      -3.2912      2.00000
    218      -3.1327      2.00000
    219      -3.0819      2.00000
    220      -3.0746      2.00000
    221      -3.0369      2.00000
    222      -3.0201      2.00000
    223      -3.0197      2.00000
    224      -3.0188      2.00000
    225      -3.0022      2.00000
    226      -2.9951      2.00000
    227      -2.9950      2.00000
    228      -2.9794      2.00000
    229      -2.9782      2.00000
    230      -2.9702      2.00000
    231      -2.9637      2.00000
    232      -2.9325      2.00000
    233      -2.9285      2.00000
    234      -2.9261      2.00000
    235      -2.8662      2.00000
    236      -2.8418      2.00000
    237      -2.8156      2.00000
    238      -2.7805      2.00000
    239      -2.7736      2.00000
    240      -2.7531      2.00000
    241      -2.7482      2.00000
    242      -2.7165      2.00000
    243      -2.6927      2.00000
    244      -2.6599      2.00000
    245      -2.6527      2.00000
    246      -2.6399      2.00000
    247      -2.6390      2.00000
    248      -2.6320      2.00000
    249      -2.6059      2.00000
    250      -2.6010      2.00000
    251      -2.5733      2.00000
    252      -2.5589      2.00000
    253      -2.5522      2.00000
    254      -2.5484      2.00000
    255      -2.5444      2.00000
    256      -2.5413      2.00000
    257      -2.4889      2.00000
    258      -2.4798      2.00000
    259      -2.4715      2.00000
    260      -2.4653      2.00000
    261      -2.4595      2.00000
    262      -2.4511      2.00000
    263      -2.4429      2.00000
    264      -2.4379      2.00000
    265      -2.4195      2.00000
    266      -2.4176      2.00000
    267      -2.4133      2.00000
    268      -2.4108      2.00000
    269      -2.4014      2.00000
    270      -2.3570      2.00000
    271      -2.3386      2.00000
    272      -2.3179      2.00000
    273      -2.3137      2.00000
    274      -2.1539      2.00000
    275      -1.8700      2.00000
    276      -1.7598      2.00000
    277      -1.1071      2.00000
    278      -1.0888      2.00000
    279      -1.0844      2.00000
    280      -1.0625      2.00000
    281      -1.0426      2.00000
    282      -1.0080      2.00000
    283      -0.8875      2.00000
    284      -0.8702      2.00000
    285      -0.8681      2.00000
    286      -0.8608      2.00000
    287      -0.7929      2.00000
    288      -0.7854      2.00000
    289      -0.7420      2.00000
    290      -0.7393      2.00000
    291      -0.7180      2.00000
    292      -0.6936      2.00000
    293      -0.6846      2.00000
    294      -0.6793      2.00000
    295      -0.6742      2.00000
    296      -0.6679      2.00000
    297      -0.6600      2.00000
    298      -0.6140      2.00000
    299      -0.5283      2.00000
    300      -0.5183      2.00000
    301      -0.5107      2.00000
    302      -0.5091      2.00000
    303      -0.5052      2.00000
    304      -0.4967      2.00000
    305      -0.4896      2.00000
    306      -0.4675      2.00000
    307      -0.4631      2.00000
    308      -0.4624      2.00000
    309      -0.4594      2.00000
    310      -0.4499      2.00000
    311      -0.4357      2.00000
    312      -0.4040      2.00000
    313      -0.3985      2.00000
    314      -0.3854      2.00000
    315      -0.3691      2.00000
    316      -0.3532      2.00000
    317      -0.3530      2.00000
    318      -0.3484      2.00000
    319      -0.3452      2.00000
    320      -0.3312      2.00000
    321      -0.3171      2.00000
    322      -0.3117      2.00000
    323      -0.3005      2.00000
    324      -0.2761      2.00000
    325      -0.2653      2.00000
    326      -0.2645      2.00000
    327      -0.2576      2.00000
    328      -0.2452      2.00000
    329      -0.0646      2.00000
    330      -0.0534      2.00000
    331       0.0125      2.00000
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    490       9.3972      0.00000
    491       9.4121      0.00000
    492       9.4123      0.00000
    493       9.4272      0.00000
    494       9.4303      0.00000
    495       9.4455      0.00000
    496       9.4493      0.00000
    497       9.4592      0.00000
    498       9.4643      0.00000
    499       9.4698      0.00000
    500       9.4882      0.00000
    501       9.4991      0.00000
    502       9.5140      0.00000
    503       9.5144      0.00000
    504       9.5402      0.00000
    505       9.5530      0.00000
    506       9.5780      0.00000
    507       9.6103      0.00000
    508       9.6125      0.00000
    509       9.6301      0.00000
    510       9.6624      0.00000
    511       9.6766      0.00000
    512       9.6789      0.00000
    513       9.7053      0.00000
    514       9.7204      0.00000
    515       9.7416      0.00000
    516       9.7551      0.00000
    517       9.7661      0.00000
    518       9.7976      0.00000
    519       9.8071      0.00000
    520       9.8431      0.00000
    521       9.8439      0.00000
    522       9.8628      0.00000

 k-point     4 :       0.5000    0.5000    0.0000
  band No.  band energies     occupation 
      1     -36.0541      2.00000
      2     -36.0531      2.00000
      3     -36.0181      2.00000
      4     -36.0169      2.00000
      5     -35.9993      2.00000
      6     -35.9983      2.00000
      7     -35.9846      2.00000
      8     -35.9837      2.00000
      9     -35.9572      2.00000
     10     -35.9563      2.00000
     11     -35.9148      2.00000
     12     -35.9137      2.00000
     13     -35.8247      2.00000
     14     -35.8241      2.00000
     15     -35.7904      2.00000
     16     -35.7900      2.00000
     17     -35.7583      2.00000
     18     -35.7580      2.00000
     19     -35.7473      2.00000
     20     -35.7469      2.00000
     21     -35.7431      2.00000
     22     -35.7430      2.00000
     23     -35.7301      2.00000
     24     -35.7299      2.00000
     25     -35.7206      2.00000
     26     -35.7197      2.00000
     27     -35.7126      2.00000
     28     -35.7124      2.00000
     29     -35.7078      2.00000
     30     -35.7071      2.00000
     31     -18.3204      2.00000
     32     -18.3196      2.00000
     33     -18.2955      2.00000
     34     -18.2931      2.00000
     35     -18.2814      2.00000
     36     -18.2772      2.00000
     37     -18.2341      2.00000
     38     -18.2332      2.00000
     39     -18.2289      2.00000
     40     -18.2257      2.00000
     41     -18.2198      2.00000
     42     -18.2074      2.00000
     43     -18.1708      2.00000
     44     -18.1677      2.00000
     45     -18.1289      2.00000
     46     -18.1247      2.00000
     47     -18.1186      2.00000
     48     -18.0286      2.00000
     49     -17.4139      2.00000
     50     -17.3987      2.00000
     51     -17.3705      2.00000
     52     -17.3637      2.00000
     53     -17.3502      2.00000
     54     -17.3470      2.00000
     55     -17.2494      2.00000
     56     -17.2467      2.00000
     57     -17.2397      2.00000
     58     -17.2340      2.00000
     59     -17.2206      2.00000
     60     -17.2190      2.00000
     61     -17.2079      2.00000
     62     -17.2015      2.00000
     63     -17.1948      2.00000
     64     -17.1844      2.00000
     65     -17.1773      2.00000
     66     -17.1582      2.00000
     67     -17.1522      2.00000
     68     -17.1468      2.00000
     69     -17.1408      2.00000
     70     -17.1357      2.00000
     71     -17.1298      2.00000
     72     -17.1184      2.00000
     73     -17.1120      2.00000
     74     -17.1101      2.00000
     75     -17.1071      2.00000
     76     -17.0880      2.00000
     77     -17.0740      2.00000
     78     -17.0606      2.00000
     79     -17.0596      2.00000
     80     -17.0541      2.00000
     81     -17.0510      2.00000
     82     -17.0406      2.00000
     83     -17.0367      2.00000
     84     -17.0323      2.00000
     85     -17.0190      2.00000
     86     -17.0161      2.00000
     87     -17.0086      2.00000
     88     -16.9905      2.00000
     89     -16.9890      2.00000
     90     -16.9751      2.00000
     91     -16.9518      2.00000
     92     -16.9479      2.00000
     93     -16.9376      2.00000
     94     -16.9295      2.00000
     95     -16.9238      2.00000
     96     -16.9131      2.00000
     97     -16.9085      2.00000
     98     -16.9011      2.00000
     99     -16.8993      2.00000
    100     -16.8974      2.00000
    101     -16.8952      2.00000
    102     -16.8885      2.00000
    103     -16.8835      2.00000
    104     -16.8824      2.00000
    105     -16.8791      2.00000
    106     -16.8752      2.00000
    107     -16.8721      2.00000
    108     -16.8627      2.00000
    109     -16.8515      2.00000
    110     -16.8494      2.00000
    111     -16.8490      2.00000
    112     -16.8404      2.00000
    113     -16.8390      2.00000
    114     -16.8269      2.00000
    115     -16.8185      2.00000
    116     -16.8047      2.00000
    117     -16.7991      2.00000
    118     -16.7874      2.00000
    119     -16.7782      2.00000
    120     -16.7769      2.00000
    121     -16.7725      2.00000
    122     -16.7596      2.00000
    123     -16.7288      2.00000
    124     -16.7242      2.00000
    125     -16.7071      2.00000
    126     -16.7057      2.00000
    127     -16.6864      2.00000
    128     -16.6758      2.00000
    129     -16.6722      2.00000
    130     -16.6616      2.00000
    131     -16.6442      2.00000
    132     -16.6420      2.00000
    133     -16.6284      2.00000
    134     -16.6245      2.00000
    135     -16.6150      2.00000
    136     -16.6118      2.00000
    137     -16.6017      2.00000
    138     -16.5949      2.00000
    139     -15.5210      2.00000
    140     -15.4857      2.00000
    141     -15.4420      2.00000
    142     -15.4278      2.00000
    143     -15.4178      2.00000
    144     -15.4110      2.00000
    145     -15.3877      2.00000
    146     -15.3846      2.00000
    147     -15.3726      2.00000
    148     -15.3592      2.00000
    149     -15.3466      2.00000
    150     -15.3455      2.00000
    151     -15.3408      2.00000
    152     -15.3121      2.00000
    153     -15.3118      2.00000
    154     -15.3079      2.00000
    155     -15.3047      2.00000
    156     -15.2989      2.00000
    157     -15.2677      2.00000
    158     -15.2588      2.00000
    159     -15.2518      2.00000
    160     -15.2446      2.00000
    161     -15.2159      2.00000
    162     -15.2143      2.00000
    163     -15.2139      2.00000
    164     -15.2095      2.00000
    165     -15.1961      2.00000
    166     -15.1891      2.00000
    167     -15.1810      2.00000
    168     -15.1769      2.00000
    169     -15.1671      2.00000
    170     -15.1624      2.00000
    171     -15.1294      2.00000
    172     -15.1252      2.00000
    173     -15.1161      2.00000
    174     -15.1067      2.00000
    175     -15.1062      2.00000
    176     -15.0996      2.00000
    177     -15.0874      2.00000
    178     -15.0844      2.00000
    179     -15.0697      2.00000
    180     -15.0673      2.00000
    181     -15.0658      2.00000
    182     -15.0590      2.00000
    183     -15.0509      2.00000
    184     -15.0469      2.00000
    185     -15.0464      2.00000
    186     -15.0390      2.00000
    187     -15.0375      2.00000
    188     -15.0005      2.00000
    189     -14.9979      2.00000
    190     -14.9728      2.00000
    191     -14.9610      2.00000
    192     -14.9504      2.00000
    193     -14.9034      2.00000
    194     -14.7895      2.00000
    195     -14.7263      2.00000
    196     -14.7136      2.00000
    197     -14.6520      2.00000
    198     -14.6428      2.00000
    199      -5.1939      2.00000
    200      -5.1261      2.00000
    201      -5.0887      2.00000
    202      -5.0738      2.00000
    203      -5.0079      2.00000
    204      -5.0042      2.00000
    205      -4.9953      2.00000
    206      -4.9284      2.00000
    207      -4.9269      2.00000
    208      -4.9233      2.00000
    209      -4.9088      2.00000
    210      -4.9027      2.00000
    211      -4.8617      2.00000
    212      -4.8377      2.00000
    213      -4.8259      2.00000
    214      -4.7941      2.00000
    215      -4.7800      2.00000
    216      -4.7390      2.00000
    217      -3.3153      2.00000
    218      -3.3118      2.00000
    219      -3.2399      2.00000
    220      -3.2252      2.00000
    221      -3.2004      2.00000
    222      -3.1934      2.00000
    223      -3.1798      2.00000
    224      -2.9933      2.00000
    225      -2.9900      2.00000
    226      -2.9802      2.00000
    227      -2.9661      2.00000
    228      -2.9560      2.00000
    229      -2.9505      2.00000
    230      -2.9125      2.00000
    231      -2.8969      2.00000
    232      -2.8924      2.00000
    233      -2.8746      2.00000
    234      -2.8651      2.00000
    235      -2.8534      2.00000
    236      -2.8468      2.00000
    237      -2.8457      2.00000
    238      -2.8218      2.00000
    239      -2.8181      2.00000
    240      -2.8058      2.00000
    241      -2.7914      2.00000
    242      -2.7893      2.00000
    243      -2.7525      2.00000
    244      -2.6727      2.00000
    245      -2.6586      2.00000
    246      -2.6491      2.00000
    247      -2.6325      2.00000
    248      -2.6186      2.00000
    249      -2.6148      2.00000
    250      -2.6092      2.00000
    251      -2.5878      2.00000
    252      -2.5780      2.00000
    253      -2.5619      2.00000
    254      -2.5358      2.00000
    255      -2.4919      2.00000
    256      -2.4774      2.00000
    257      -2.4634      2.00000
    258      -2.4523      2.00000
    259      -2.4484      2.00000
    260      -2.4330      2.00000
    261      -2.4244      2.00000
    262      -2.4185      2.00000
    263      -2.4134      2.00000
    264      -2.3751      2.00000
    265      -2.3742      2.00000
    266      -2.3434      2.00000
    267      -2.3430      2.00000
    268      -2.3335      2.00000
    269      -2.3287      2.00000
    270      -2.3219      2.00000
    271      -2.2799      2.00000
    272      -2.2771      2.00000
    273      -2.2067      2.00000
    274      -2.1465      2.00000
    275      -1.8719      2.00000
    276      -1.7363      2.00000
    277      -1.0632      2.00000
    278      -1.0030      2.00000
    279      -0.9985      2.00000
    280      -0.9787      2.00000
    281      -0.9775      2.00000
    282      -0.9714      2.00000
    283      -0.9528      2.00000
    284      -0.8411      2.00000
    285      -0.8397      2.00000
    286      -0.8167      2.00000
    287      -0.7996      2.00000
    288      -0.7929      2.00000
    289      -0.7771      2.00000
    290      -0.7738      2.00000
    291      -0.7512      2.00000
    292      -0.6872      2.00000
    293      -0.6761      2.00000
    294      -0.6192      2.00000
    295      -0.6136      2.00000
    296      -0.5926      2.00000
    297      -0.5820      2.00000
    298      -0.5778      2.00000
    299      -0.5630      2.00000
    300      -0.5502      2.00000
    301      -0.5473      2.00000
    302      -0.5371      2.00000
    303      -0.5249      2.00000
    304      -0.4904      2.00000
    305      -0.4848      2.00000
    306      -0.4845      2.00000
    307      -0.4739      2.00000
    308      -0.4668      2.00000
    309      -0.4573      2.00000
    310      -0.4535      2.00000
    311      -0.4306      2.00000
    312      -0.4245      2.00000
    313      -0.4150      2.00000
    314      -0.3978      2.00000
    315      -0.3962      2.00000
    316      -0.3492      2.00000
    317      -0.3450      2.00000
    318      -0.3338      2.00000
    319      -0.3198      2.00000
    320      -0.3155      2.00000
    321      -0.3059      2.00000
    322      -0.2952      2.00000
    323      -0.2832      2.00000
    324      -0.2535      2.00000
    325      -0.2494      2.00000
    326      -0.2422      2.00000
    327      -0.2074      2.00000
    328      -0.1980      2.00000
    329      -0.1960      2.00000
    330      -0.1554      2.00000
    331      -0.1035      2.00000
    332      -0.0947      2.00000
    333      -0.0482      2.00000
    334      -0.0468      2.00000
    335      -0.0428      2.00000
    336      -0.0315      2.00000
    337       0.0249      2.00000
    338       0.0471      2.00000
    339       0.0619      2.00000
    340       0.0933      2.00000
    341       0.1129      2.00000
    342       0.1160      2.00000
    343       0.1516      2.00000
    344       0.1517      2.00000
    345       0.1638      2.00000
    346       0.1672      2.00000
    347       0.1724      2.00000
    348       0.1873      2.00000
    349       0.2080      2.00000
    350       0.2213      2.00000
    351       0.2267      2.00000
    352       0.2338      2.00000
    353       0.2713      2.00000
    354       0.3104      2.00000
    355       0.3129      2.00000
    356       0.3376      2.00000
    357       0.3383      2.00000
    358       0.4184      2.00000
    359       0.4363      2.00000
    360       0.4523      2.00000
    361       0.4745      2.00000
    362       0.4958      2.00000
    363       0.5062      2.00000
    364       0.5094      2.00000
    365       0.5198      2.00000
    366       0.5635      2.00000
    367       0.8289      2.00000
    368       0.8733      2.00000
    369       0.9188      2.00000
    370       0.9275      2.00000
    371       0.9401      2.00000
    372       0.9586      2.00000
    373       0.9888      2.00000
    374       1.0325      2.00000
    375       1.0666      2.00000
    376       1.0696      2.00000
    377       1.0937      2.00000
    378       1.1027      2.00000
    379       1.1403      2.00000
    380       1.1468      2.00000
    381       1.1511      2.00000
    382       1.1653      2.00000
    383       1.1794      2.00000
    384       1.1809      2.00000
    385       1.1884      2.00000
    386       1.2140      2.00000
    387       1.2280      2.00000
    388       1.2297      2.00000
    389       1.2416      2.00000
    390       1.2439      2.00000
    391       1.2570      2.00000
    392       1.2678      2.00000
    393       1.2947      2.00000
    394       1.2962      2.00000
    395       1.3107      2.00000
    396       1.3168      2.00000
    397       1.3312      2.00000
    398       1.3460      2.00000
    399       1.3490      2.00000
    400       1.3656      2.00000
    401       1.3752      2.00000
    402       1.3908      2.00000
    403       1.4067      2.00000
    404       1.4143      2.00000
    405       1.4346      2.00000
    406       1.4424      2.00000
    407       1.4732      2.00000
    408       1.4761      2.00000
    409       1.4822      2.00000
    410       1.4833      2.00000
    411       1.5073      2.00000
    412       1.5181      2.00000
    413       1.5471      2.00000
    414       1.5495      2.00000
    415       1.5550      2.00000
    416       1.5665      2.00000
    417       1.5705      2.00000
    418       1.5827      2.00000
    419       1.5978      2.00000
    420       1.6021      2.00000
    421       1.6117      2.00000
    422       1.6344      2.00000
    423       1.6378      2.00000
    424       1.6583      2.00000
    425       1.6674      2.00000
    426       1.7409      2.00000
    427       1.7675      2.00000
    428       1.7827      2.00000
    429       1.7960      2.00000
    430       1.8009      2.00000
    431       1.8073      2.00000
    432       1.8194      2.00000
    433       7.6475      0.00000
    434       8.1103      0.00000
    435       8.1508      0.00000
    436       8.1805      0.00000
    437       8.1898      0.00000
    438       8.4196      0.00000
    439       8.4399      0.00000
    440       8.4496      0.00000
    441       8.4672      0.00000
    442       8.4808      0.00000
    443       8.5211      0.00000
    444       8.5513      0.00000
    445       8.5536      0.00000
    446       8.6025      0.00000
    447       8.6319      0.00000
    448       8.6511      0.00000
    449       8.6644      0.00000
    450       8.7620      0.00000
    451       8.7737      0.00000
    452       8.7910      0.00000
    453       8.8259      0.00000
    454       8.8489      0.00000
    455       8.8709      0.00000
    456       8.8723      0.00000
    457       8.8922      0.00000
    458       8.9050      0.00000
    459       8.9216      0.00000
    460       8.9267      0.00000
    461       8.9407      0.00000
    462       8.9738      0.00000
    463       8.9764      0.00000
    464       8.9861      0.00000
    465       9.0263      0.00000
    466       9.0768      0.00000
    467       9.0782      0.00000
    468       9.0932      0.00000
    469       9.1265      0.00000
    470       9.1462      0.00000
    471       9.1466      0.00000
    472       9.1608      0.00000
    473       9.1631      0.00000
    474       9.1765      0.00000
    475       9.2145      0.00000
    476       9.2289      0.00000
    477       9.2332      0.00000
    478       9.2463      0.00000
    479       9.2583      0.00000
    480       9.2760      0.00000
    481       9.3014      0.00000
    482       9.3218      0.00000
    483       9.3263      0.00000
    484       9.3464      0.00000
    485       9.3561      0.00000
    486       9.3579      0.00000
    487       9.3672      0.00000
    488       9.3793      0.00000
    489       9.3900      0.00000
    490       9.4030      0.00000
    491       9.4084      0.00000
    492       9.4128      0.00000
    493       9.4320      0.00000
    494       9.4413      0.00000
    495       9.4427      0.00000
    496       9.4437      0.00000
    497       9.4619      0.00000
    498       9.4687      0.00000
    499       9.4805      0.00000
    500       9.4871      0.00000
    501       9.4880      0.00000
    502       9.4996      0.00000
    503       9.5144      0.00000
    504       9.5485      0.00000
    505       9.5563      0.00000
    506       9.5792      0.00000
    507       9.5830      0.00000
    508       9.6139      0.00000
    509       9.6407      0.00000
    510       9.6521      0.00000
    511       9.6727      0.00000
    512       9.6899      0.00000
    513       9.7059      0.00000
    514       9.7078      0.00000
    515       9.7388      0.00000
    516       9.7517      0.00000
    517       9.7586      0.00000
    518       9.7873      0.00000
    519       9.8118      0.00000
    520       9.8396      0.00000
    521       9.8436      0.00000
    522       9.8702      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
 12.377 -15.075   0.024  -0.065  -0.044  -0.030   0.081   0.055
-15.075  18.382  -0.031   0.082   0.055   0.039  -0.104  -0.070
  0.024  -0.031  -8.568   0.026   0.020  10.311  -0.035  -0.027
 -0.065   0.082   0.026  -8.643  -0.054  -0.035  10.410   0.072
 -0.044   0.055   0.020  -0.054  -8.601  -0.027   0.072  10.354
 -0.030   0.039  10.311  -0.035  -0.027 -12.257   0.047   0.037
  0.081  -0.104  -0.035  10.410   0.072   0.047 -12.392  -0.097
  0.055  -0.070  -0.027   0.072  10.354   0.037  -0.097 -12.315
 total augmentation occupancy for first ion, spin component:           1
  2.916   0.521  -0.090   0.245   0.168  -0.039   0.108   0.074
  0.521   0.138  -0.085   0.230   0.156  -0.021   0.060   0.040
 -0.090  -0.085   2.209  -0.038  -0.044   0.263  -0.036  -0.031
  0.245   0.230  -0.038   2.372   0.112  -0.036   0.374   0.081
  0.168   0.156  -0.044   0.112   2.262  -0.031   0.081   0.308
 -0.039  -0.021   0.263  -0.036  -0.031   0.036  -0.011  -0.009
  0.108   0.060  -0.036   0.374   0.081  -0.011   0.069   0.024
  0.074   0.040  -0.031   0.081   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    0.44: real time    0.44
    STRESS:  cpu time    1.33: real time    1.33
    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  3158.96112  3158.96112  3158.96112
  Ewald  -16835.27981-16851.27309-15856.89118    14.43800    31.78128   -51.00487
  Hartree  5619.91636  5611.56336  6057.35601     7.37790    16.85877    -9.70359
  E(xc)   -4053.14028 -4053.26243 -4048.53898     0.05059     0.02439    -0.26321
  Local   -2046.16141 -2027.22845 -3382.85268   -21.01081   -48.70541    43.69986
  n-local -2180.20112 -2180.96464 -2195.69279    -0.11555     0.47932     0.47703
  augment  1163.92325  1164.37472  1164.14257    -0.00984    -0.02407     1.03698
  Kinetic 15125.22291 15133.85363 15057.68744    -0.20365    -0.66093    16.09887
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total     -46.75898   -43.97578   -45.82848     0.52664    -0.24664     0.34107
  in kB     -45.72435   -43.00273   -44.81444     0.51499    -0.24119     0.33352
  external pressure =      -44.51 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
 -----------------------------------------------------------------------------------------------
   0.860E+02 -.132E+01 0.100E+03   -.104E+03 0.112E+02 -.127E+03   0.178E+02 -.985E+01 0.264E+02   0.118E-03 0.225E-03 -.289E-03
   0.843E+02 -.262E+01 0.916E+02   -.998E+02 0.139E+02 -.119E+03   0.154E+02 -.113E+02 0.276E+02   0.114E-03 -.447E-04 -.257E-03
   0.936E+02 0.560E+01 0.112E+03   -.112E+03 0.336E+01 -.139E+03   0.180E+02 -.896E+01 0.268E+02   0.346E-03 0.218E-03 -.448E-03
   -.936E+02 -.559E+01 -.112E+03   0.112E+03 -.337E+01 0.139E+03   -.180E+02 0.896E+01 -.268E+02   -.340E-03 -.280E-03 0.466E-03
   -.843E+02 0.260E+01 -.916E+02   0.998E+02 -.139E+02 0.119E+03   -.154E+02 0.113E+02 -.276E+02   -.124E-03 -.784E-05 0.254E-03
   -.860E+02 0.134E+01 -.100E+03   0.104E+03 -.112E+02 0.127E+03   -.178E+02 0.985E+01 -.264E+02   -.118E-03 -.281E-03 0.370E-03
   -.444E+02 0.732E+02 0.999E+02   0.439E+02 -.924E+02 -.128E+03   0.436E+00 0.192E+02 0.277E+02   0.242E-04 -.373E-03 0.345E-03
   -.404E+02 0.736E+02 0.928E+02   0.387E+02 -.926E+02 -.121E+03   0.169E+01 0.190E+02 0.277E+02   -.439E-04 -.183E-03 0.214E-03
   -.513E+02 0.772E+02 0.111E+03   0.522E+02 -.970E+02 -.138E+03   -.908E+00 0.198E+02 0.270E+02   0.110E-03 -.436E-03 -.493E-03
   0.513E+02 -.772E+02 -.111E+03   -.522E+02 0.970E+02 0.138E+03   0.903E+00 -.198E+02 -.270E+02   -.767E-04 0.434E-03 0.478E-03
   0.404E+02 -.736E+02 -.928E+02   -.387E+02 0.926E+02 0.120E+03   -.169E+01 -.190E+02 -.277E+02   0.105E-03 0.205E-03 -.209E-03
   0.444E+02 -.732E+02 -.999E+02   -.439E+02 0.924E+02 0.128E+03   -.439E+00 -.192E+02 -.277E+02   0.185E-04 0.372E-03 -.295E-03
   -.425E+02 -.768E+02 0.992E+02   0.598E+02 0.860E+02 -.127E+03   -.173E+02 -.926E+01 0.275E+02   -.356E-03 0.185E-03 0.536E-03
   -.433E+02 -.720E+02 0.929E+02   0.606E+02 0.798E+02 -.121E+03   -.173E+02 -.777E+01 0.278E+02   -.269E-03 -.683E-04 0.576E-03
   -.421E+02 -.844E+02 0.111E+03   0.590E+02 0.948E+02 -.138E+03   -.170E+02 -.104E+02 0.270E+02   -.291E-03 -.433E-04 0.355E-04
   0.421E+02 0.844E+02 -.111E+03   -.590E+02 -.948E+02 0.138E+03   0.170E+02 0.104E+02 -.270E+02   0.250E-03 0.838E-04 -.491E-04
   0.433E+02 0.720E+02 -.929E+02   -.606E+02 -.797E+02 0.121E+03   0.173E+02 0.776E+01 -.278E+02   0.245E-03 0.122E-03 -.627E-03
   0.425E+02 0.768E+02 -.992E+02   -.598E+02 -.860E+02 0.127E+03   0.173E+02 0.926E+01 -.275E+02   0.329E-03 -.127E-03 -.506E-03
   -.861E+02 -.173E+01 0.975E+02   0.102E+03 -.874E+01 -.125E+03   -.160E+02 0.105E+02 0.276E+02   -.576E-04 0.157E-03 0.904E-03
   -.104E+03 -.771E+01 0.106E+03   0.122E+03 -.994E+00 -.132E+03   -.183E+02 0.870E+01 0.266E+02   0.202E-03 0.299E-03 0.379E-03
   -.886E+02 -.398E+01 0.106E+03   0.104E+03 -.650E+01 -.134E+03   -.158E+02 0.105E+02 0.274E+02   -.477E-03 0.463E-04 0.265E-03
   0.886E+02 0.398E+01 -.106E+03   -.104E+03 0.650E+01 0.134E+03   0.158E+02 -.105E+02 -.274E+02   0.450E-03 -.898E-04 -.247E-03
   0.104E+03 0.771E+01 -.106E+03   -.122E+03 0.997E+00 0.132E+03   0.183E+02 -.869E+01 -.266E+02   -.231E-03 -.340E-03 -.381E-03
   0.861E+02 0.173E+01 -.975E+02   -.102E+03 0.874E+01 0.125E+03   0.160E+02 -.105E+02 -.276E+02   0.447E-04 -.210E-03 -.939E-03
   0.442E+02 -.763E+02 0.913E+02   -.429E+02 0.959E+02 -.118E+03   -.132E+01 -.196E+02 0.269E+02   0.332E-03 -.408E-03 0.689E-03
   0.594E+02 -.864E+02 0.105E+03   -.606E+02 0.107E+03 -.132E+03   0.115E+01 -.203E+02 0.266E+02   0.217E-03 -.690E-04 -.382E-03
   0.472E+02 -.791E+02 0.108E+03   -.480E+02 0.992E+02 -.135E+03   0.789E+00 -.201E+02 0.269E+02   0.387E-03 0.121E-03 -.644E-03
   -.472E+02 0.791E+02 -.108E+03   0.480E+02 -.992E+02 0.135E+03   -.793E+00 0.201E+02 -.269E+02   -.340E-03 -.137E-03 0.681E-03
   -.595E+02 0.864E+02 -.105E+03   0.606E+02 -.107E+03 0.132E+03   -.116E+01 0.203E+02 -.266E+02   -.157E-03 0.817E-04 0.355E-03
   -.442E+02 0.763E+02 -.913E+02   0.429E+02 -.959E+02 0.118E+03   0.131E+01 0.196E+02 -.269E+02   -.289E-03 0.421E-03 -.704E-03
   0.440E+02 0.765E+02 0.895E+02   -.615E+02 -.854E+02 -.116E+03   0.175E+02 0.899E+01 0.267E+02   -.114E-03 0.247E-03 0.538E-03
   0.457E+02 0.946E+02 0.105E+03   -.626E+02 -.106E+03 -.132E+03   0.168E+02 0.115E+02 0.265E+02   -.270E-03 0.865E-04 -.346E-03
   0.407E+02 0.808E+02 0.108E+03   -.572E+02 -.916E+02 -.135E+03   0.165E+02 0.109E+02 0.270E+02   0.119E-03 0.650E-04 -.331E-03
   -.408E+02 -.808E+02 -.108E+03   0.572E+02 0.916E+02 0.135E+03   -.165E+02 -.109E+02 -.270E+02   -.182E-03 -.389E-04 0.308E-03
   -.457E+02 -.946E+02 -.105E+03   0.626E+02 0.106E+03 0.132E+03   -.168E+02 -.115E+02 -.265E+02   0.233E-03 -.467E-04 0.322E-03
   -.440E+02 -.765E+02 -.895E+02   0.615E+02 0.855E+02 0.116E+03   -.175E+02 -.899E+01 -.267E+02   0.844E-04 -.203E-03 -.538E-03
   -.606E+02 -.284E+02 -.530E+01   0.859E+02 0.483E+02 0.564E+01   -.253E+02 -.199E+02 -.340E+00   0.113E-03 0.273E-03 0.378E-03
   -.646E+02 -.212E+02 -.774E+01   0.904E+02 0.400E+02 0.748E+01   -.258E+02 -.189E+02 0.266E+00   -.129E-03 0.120E-03 0.923E-04
   -.645E+02 -.282E+02 0.410E+01   0.904E+02 0.478E+02 -.347E+01   -.259E+02 -.196E+02 -.635E+00   0.799E-04 0.320E-03 -.341E-03
   0.645E+02 0.282E+02 -.410E+01   -.904E+02 -.478E+02 0.347E+01   0.259E+02 0.196E+02 0.637E+00   -.480E-04 -.278E-03 0.342E-03
   0.647E+02 0.212E+02 0.774E+01   -.905E+02 -.401E+02 -.747E+01   0.258E+02 0.189E+02 -.268E+00   0.212E-03 -.418E-04 -.113E-03
   0.606E+02 0.285E+02 0.529E+01   -.859E+02 -.484E+02 -.563E+01   0.253E+02 0.199E+02 0.340E+00   -.346E-04 -.170E-03 -.336E-03
   0.558E+02 -.445E+02 -.197E+01   -.856E+02 0.567E+02 0.179E+01   0.298E+02 -.122E+02 0.172E+00   -.592E-03 0.425E-03 0.309E-03
   0.512E+02 -.461E+02 -.719E+01   -.804E+02 0.590E+02 0.678E+01   0.292E+02 -.129E+02 0.401E+00   -.176E-03 0.500E-04 0.170E-03
   0.544E+02 -.396E+02 0.937E+01   -.842E+02 0.522E+02 -.928E+01   0.298E+02 -.126E+02 -.913E-01   -.508E-03 0.976E-04 -.511E-03
   -.544E+02 0.396E+02 -.938E+01   0.843E+02 -.522E+02 0.929E+01   -.298E+02 0.126E+02 0.904E-01   0.463E-03 -.860E-04 0.490E-03
   -.513E+02 0.461E+02 0.718E+01   0.805E+02 -.590E+02 -.678E+01   -.292E+02 0.129E+02 -.400E+00   0.635E-04 -.339E-04 -.202E-03
   -.558E+02 0.445E+02 0.198E+01   0.857E+02 -.567E+02 -.181E+01   -.298E+02 0.122E+02 -.172E+00   0.490E-03 -.396E-03 -.268E-03
   0.567E+01 0.663E+02 -.217E+01   -.205E+01 -.984E+02 0.238E+01   -.363E+01 0.321E+02 -.213E+00   0.125E-03 0.719E-04 0.303E-03
   0.122E+02 0.661E+02 -.507E+01   -.877E+01 -.978E+02 0.448E+01   -.347E+01 0.318E+02 0.594E+00   -.330E-04 -.347E-03 -.566E-04
   0.114E+02 0.689E+02 0.105E+02   -.726E+01 -.101E+03 -.107E+02   -.416E+01 0.319E+02 0.272E+00   0.287E-04 -.718E-04 -.539E-03
   -.114E+02 -.689E+02 -.105E+02   0.725E+01 0.101E+03 0.107E+02   0.416E+01 -.319E+02 -.269E+00   -.115E-04 0.246E-04 0.520E-03
   -.122E+02 -.661E+02 0.507E+01   0.876E+01 0.979E+02 -.447E+01   0.347E+01 -.318E+02 -.594E+00   0.753E-04 0.255E-03 0.341E-04
   -.566E+01 -.663E+02 0.218E+01   0.204E+01 0.984E+02 -.239E+01   0.363E+01 -.321E+02 0.212E+00   -.864E-04 -.166E-03 -.271E-03
   -.884E+02 0.141E+02 0.519E+01   0.117E+03 0.359E+00 -.658E+01   -.287E+02 -.144E+02 0.139E+01   0.313E-03 -.850E-05 0.266E-03
   -.879E+02 0.124E+02 -.121E+02   0.117E+03 0.229E+01 0.138E+02   -.287E+02 -.147E+02 -.169E+01   -.211E-03 -.131E-03 0.137E-03
   -.837E+02 0.112E+02 0.145E+02   0.112E+03 0.381E+01 -.157E+02   -.282E+02 -.150E+02 0.120E+01   0.148E-04 0.594E-04 -.347E-03
   0.837E+02 -.112E+02 -.145E+02   -.112E+03 -.382E+01 0.157E+02   0.282E+02 0.150E+02 -.120E+01   0.332E-04 -.996E-04 0.326E-03
   0.879E+02 -.124E+02 0.121E+02   -.117E+03 -.228E+01 -.138E+02   0.287E+02 0.147E+02 0.169E+01   0.214E-03 0.533E-04 -.161E-03
   0.884E+02 -.141E+02 -.520E+01   -.117E+03 -.345E+00 0.660E+01   0.286E+02 0.144E+02 -.139E+01   -.322E-03 -.750E-04 -.225E-03
   0.354E+02 -.742E+02 -.105E+02   -.626E+02 0.907E+02 0.115E+02   0.273E+02 -.165E+02 -.956E+00   -.105E-04 -.216E-03 0.979E-04
   0.339E+02 -.828E+02 -.117E+02   -.610E+02 0.100E+03 0.131E+02   0.270E+02 -.176E+02 -.141E+01   0.866E-04 0.128E-03 -.168E-03
   0.308E+02 -.803E+02 0.955E+01   -.580E+02 0.974E+02 -.101E+02   0.271E+02 -.171E+02 0.598E+00   0.153E-03 -.909E-04 -.509E-03
   -.308E+02 0.803E+02 -.956E+01   0.580E+02 -.974E+02 0.102E+02   -.271E+02 0.171E+02 -.599E+00   -.965E-04 0.109E-03 0.495E-03
   -.339E+02 0.828E+02 0.117E+02   0.610E+02 -.100E+03 -.131E+02   -.270E+02 0.176E+02 0.141E+01   -.930E-06 -.108E-03 0.141E-03
   -.353E+02 0.742E+02 0.105E+02   0.626E+02 -.907E+02 -.115E+02   -.273E+02 0.165E+02 0.957E+00   0.918E-04 0.236E-03 -.741E-04
   0.456E+02 0.665E+02 -.448E+01   -.462E+02 -.983E+02 0.518E+01   0.506E+00 0.318E+02 -.694E+00   0.182E-03 -.301E-03 0.243E-03
   0.542E+02 0.705E+02 -.147E+02   -.558E+02 -.103E+03 0.166E+02   0.161E+01 0.321E+02 -.181E+01   0.368E-04 -.111E-03 0.194E-03
   0.549E+02 0.694E+02 0.843E+01   -.562E+02 -.102E+03 -.877E+01   0.129E+01 0.322E+02 0.340E+00   0.143E-03 -.526E-03 -.406E-03
   -.549E+02 -.694E+02 -.842E+01   0.561E+02 0.102E+03 0.876E+01   -.129E+01 -.322E+02 -.340E+00   -.191E-03 0.547E-03 0.394E-03
   -.542E+02 -.705E+02 0.147E+02   0.558E+02 0.103E+03 -.166E+02   -.160E+01 -.321E+02 0.181E+01   -.992E-04 0.166E-03 -.215E-03
   -.456E+02 -.664E+02 0.447E+01   0.461E+02 0.983E+02 -.517E+01   -.500E+00 -.318E+02 0.694E+00   -.249E-03 0.351E-03 -.203E-03
   0.212E+02 0.174E+01 -.462E+02   -.343E+02 -.273E+01 0.770E+02   0.132E+02 0.984E+00 -.308E+02   -.887E-04 0.147E-03 0.401E-03
   -.379E+00 -.182E-01 -.486E+02   0.467E+00 -.254E-01 0.813E+02   -.837E-01 0.404E-01 -.326E+02   0.754E-04 -.278E-04 0.104E-03
   -.133E+01 0.570E-01 0.361E+02   0.226E+01 0.113E+00 -.684E+02   -.928E+00 -.173E+00 0.323E+02   0.807E-04 0.812E-04 -.502E-03
   0.132E+01 -.509E-01 -.361E+02   -.224E+01 -.120E+00 0.684E+02   0.926E+00 0.173E+00 -.323E+02   -.874E-04 -.792E-04 0.503E-03
   0.395E+00 0.150E-01 0.486E+02   -.488E+00 0.314E-01 -.813E+02   0.889E-01 -.431E-01 0.326E+02   -.798E-04 0.288E-04 -.136E-03
   -.213E+02 -.176E+01 0.462E+02   0.345E+02 0.274E+01 -.770E+02   -.132E+02 -.987E+00 0.308E+02   0.867E-04 -.153E-03 -.376E-03
   0.999E+02 0.493E+02 -.951E+01   -.979E+02 -.496E+02 0.972E+01   -.200E+01 0.255E+00 -.217E+00   0.124E-03 -.273E-03 0.411E-03
   0.111E+03 0.517E+02 -.252E+02   -.109E+03 -.527E+02 0.251E+02   -.189E+01 0.101E+01 0.128E+00   0.598E-04 -.690E-04 0.734E-03
   0.106E+03 0.477E+02 0.160E+02   -.104E+03 -.484E+02 -.160E+02   -.198E+01 0.687E+00 -.669E-01   0.245E-03 -.640E-04 -.635E-03
   -.106E+03 -.477E+02 -.160E+02   0.104E+03 0.484E+02 0.160E+02   0.198E+01 -.688E+00 0.675E-01   -.333E-03 0.151E-03 0.674E-03
   -.111E+03 -.517E+02 0.252E+02   0.109E+03 0.527E+02 -.251E+02   0.190E+01 -.101E+01 -.129E+00   -.168E-03 0.134E-03 -.753E-03
   -.999E+02 -.494E+02 0.951E+01   0.979E+02 0.496E+02 -.972E+01   0.200E+01 -.253E+00 0.217E+00   -.195E-03 0.325E-03 -.318E-03
   -.885E+02 0.690E+02 -.115E+02   0.880E+02 -.669E+02 0.114E+02   0.523E+00 -.210E+01 0.107E+00   -.415E-03 0.122E-03 -.263E-04
   -.981E+02 0.710E+02 -.250E+02   0.981E+02 -.689E+02 0.248E+02   0.280E-01 -.216E+01 0.179E+00   0.855E-04 0.927E-04 -.301E-03
   -.988E+02 0.667E+02 0.186E+02   0.983E+02 -.647E+02 -.186E+02   0.462E+00 -.199E+01 -.702E-01   -.284E-03 0.320E-03 -.188E-02
   0.988E+02 -.667E+02 -.186E+02   -.983E+02 0.647E+02 0.186E+02   -.462E+00 0.199E+01 0.709E-01   0.221E-03 -.369E-03 0.182E-02
   0.981E+02 -.711E+02 0.250E+02   -.980E+02 0.689E+02 -.248E+02   -.277E-01 0.216E+01 -.179E+00   -.102E-03 -.207E-03 0.224E-03
   0.885E+02 -.690E+02 0.115E+02   -.880E+02 0.669E+02 -.114E+02   -.524E+00 0.210E+01 -.109E+00   0.389E-03 -.227E-03 0.655E-04
   -.923E+01 -.110E+03 -.844E+01   0.785E+01 0.109E+03 0.887E+01   0.139E+01 0.152E+01 -.428E+00   0.188E-03 0.166E-03 0.212E-03
   -.979E+01 -.122E+03 -.251E+02   0.795E+01 0.120E+03 0.249E+02   0.183E+01 0.115E+01 0.172E+00   0.536E-03 0.156E-03 0.281E-03
   -.121E+02 -.116E+03 0.178E+02   0.106E+02 0.115E+03 -.177E+02   0.154E+01 0.135E+01 -.134E+00   0.621E-03 0.143E-03 -.437E-03
   0.121E+02 0.116E+03 -.178E+02   -.106E+02 -.115E+03 0.176E+02   -.154E+01 -.135E+01 0.134E+00   -.540E-03 -.131E-03 0.390E-03
   0.980E+01 0.122E+03 0.251E+02   -.797E+01 -.120E+03 -.249E+02   -.183E+01 -.115E+01 -.173E+00   -.457E-03 -.111E-03 -.332E-03
   0.923E+01 0.110E+03 0.843E+01   -.784E+01 -.109E+03 -.885E+01   -.140E+01 -.153E+01 0.428E+00   -.755E-04 -.872E-04 -.185E-03
   0.216E+00 -.315E+01 -.686E+02   -.218E+00 0.312E+01 0.687E+02   -.425E-02 0.181E-01 -.519E-01   0.289E-03 0.790E-03 0.308E-03
   0.266E+01 -.553E+00 -.311E+02   -.260E+01 0.485E+00 0.316E+02   -.692E-01 0.650E-01 -.484E+00   0.279E-03 0.348E-03 -.282E-04
   -.493E+01 -.567E+01 -.497E+02   0.480E+01 0.568E+01 0.499E+02   0.121E+00 -.347E-02 -.203E+00   0.632E-03 0.781E-03 0.855E-04
   -.264E+01 0.561E+00 0.312E+02   0.257E+01 -.492E+00 -.316E+02   0.686E-01 -.654E-01 0.483E+00   -.279E-03 -.335E-03 -.430E-04
   -.214E+00 0.316E+01 0.686E+02   0.216E+00 -.313E+01 -.687E+02   0.412E-02 -.174E-01 0.506E-01   -.265E-03 -.826E-03 -.234E-03
   0.490E+01 0.567E+01 0.497E+02   -.478E+01 -.567E+01 -.499E+02   -.120E+00 0.375E-02 0.202E+00   -.634E-03 -.774E-03 0.215E-04
   -.882E+01 -.624E+01 -.586E+02   0.858E+01 0.610E+01 0.589E+02   0.239E+00 0.135E+00 -.356E+00   0.160E-03 -.135E-03 0.907E-03
   0.274E+01 0.234E+00 -.494E+02   -.270E+01 -.222E+00 0.494E+02   -.441E-01 -.737E-02 0.385E-01   0.263E-03 0.321E-03 0.213E-03
   0.289E+01 0.797E+00 -.442E+02   -.284E+01 -.926E+00 0.443E+02   -.502E-01 0.119E+00 -.140E+00   -.208E-03 -.185E-04 -.751E-03
   -.290E+01 -.786E+00 0.442E+02   0.285E+01 0.915E+00 -.443E+02   0.509E-01 -.118E+00 0.141E+00   0.223E-03 0.429E-05 0.661E-03
   -.275E+01 -.219E+00 0.494E+02   0.270E+01 0.207E+00 -.494E+02   0.443E-01 0.724E-02 -.373E-01   -.263E-03 -.354E-03 -.265E-03
   0.884E+01 0.624E+01 0.586E+02   -.861E+01 -.611E+01 -.589E+02   -.239E+00 -.135E+00 0.357E+00   -.177E-03 0.103E-03 -.837E-03
   0.795E+01 0.401E+02 0.200E+00   -.883E+01 -.394E+02 -.100E+00   0.883E+00 -.602E+00 -.106E+00   0.470E-03 0.193E-03 -.643E-03
   0.872E+01 0.399E+02 -.709E+01   -.980E+01 -.391E+02 0.695E+01   0.108E+01 -.847E+00 0.139E+00   -.179E-03 -.490E-03 -.567E-03
   0.109E+02 0.403E+02 0.849E+01   -.120E+02 -.397E+02 -.837E+01   0.111E+01 -.637E+00 -.132E+00   0.235E-03 -.600E-05 -.845E-03
   -.109E+02 -.403E+02 -.849E+01   0.120E+02 0.397E+02 0.837E+01   -.111E+01 0.630E+00 0.131E+00   -.185E-03 -.166E-04 0.838E-03
   -.872E+01 -.399E+02 0.708E+01   0.981E+01 0.391E+02 -.695E+01   -.107E+01 0.840E+00 -.138E+00   0.169E-03 0.410E-03 0.585E-03
   -.795E+01 -.400E+02 -.212E+00   0.882E+01 0.394E+02 0.111E+00   -.883E+00 0.595E+00 0.109E+00   -.469E-03 -.278E-03 0.702E-03
   -.378E+02 -.108E+02 -.524E+01   0.379E+02 0.952E+01 0.510E+01   0.762E-02 0.131E+01 0.147E+00   -.235E-04 -.175E-03 0.506E-03
   -.399E+02 -.117E+02 -.703E+01   0.397E+02 0.104E+02 0.687E+01   0.182E+00 0.136E+01 0.156E+00   -.531E-04 -.117E-03 0.240E-03
   -.414E+02 -.137E+02 0.878E+01   0.414E+02 0.125E+02 -.869E+01   0.551E-01 0.119E+01 -.836E-01   0.143E-03 0.114E-03 -.895E-03
   0.414E+02 0.137E+02 -.877E+01   -.414E+02 -.125E+02 0.868E+01   -.440E-01 -.119E+01 0.809E-01   -.127E-03 -.115E-03 0.888E-03
   0.399E+02 0.117E+02 0.701E+01   -.397E+02 -.103E+02 -.685E+01   -.176E+00 -.135E+01 -.153E+00   0.165E-03 0.158E-03 -.238E-03
   0.378E+02 0.108E+02 0.524E+01   -.378E+02 -.951E+01 -.510E+01   0.245E-02 -.131E+01 -.146E+00   0.114E-03 0.191E-03 -.462E-03
   0.299E+02 -.289E+02 -.385E+01   -.288E+02 0.296E+02 0.373E+01   -.119E+01 -.640E+00 0.112E+00   -.924E-03 -.135E-03 0.560E-03
   0.305E+02 -.282E+02 -.782E+01   -.291E+02 0.287E+02 0.765E+01   -.131E+01 -.539E+00 0.166E+00   -.229E-03 -.134E-03 0.903E-03
   0.313E+02 -.297E+02 0.918E+01   -.302E+02 0.302E+02 -.910E+01   -.102E+01 -.488E+00 -.762E-01   -.617E-03 -.489E-03 -.140E-03
   -.312E+02 0.297E+02 -.918E+01   0.302E+02 -.302E+02 0.910E+01   0.101E+01 0.491E+00 0.771E-01   0.607E-03 0.508E-03 0.134E-03
   -.304E+02 0.281E+02 0.782E+01   0.291E+02 -.287E+02 -.765E+01   0.131E+01 0.545E+00 -.167E+00   0.169E-03 0.203E-03 -.943E-03
   -.299E+02 0.289E+02 0.386E+01   0.287E+02 -.296E+02 -.374E+01   0.118E+01 0.644E+00 -.114E+00   0.844E-03 0.183E-03 -.583E-03
   -.140E+01 -.214E+00 0.721E+02   0.162E+01 0.248E+00 -.800E+02   -.221E+00 -.327E-01 0.784E+01   -.365E-04 -.314E-06 0.128E-03
   0.428E-01 0.915E-01 -.707E+02   -.271E-01 -.967E-01 0.785E+02   -.201E-01 0.620E-02 -.789E+01   -.910E-05 0.109E-04 -.584E-04
   0.215E+02 0.101E+01 -.651E+02   -.246E+02 -.125E+01 0.722E+02   0.315E+01 0.238E+00 -.712E+01   0.159E-04 -.110E-04 -.850E-04
   -.214E+02 -.101E+01 0.651E+02   0.245E+02 0.125E+01 -.722E+02   -.314E+01 -.237E+00 0.713E+01   -.177E-04 0.814E-05 0.888E-04
   -.492E-01 -.872E-01 0.707E+02   0.342E-01 0.920E-01 -.785E+02   0.190E-01 -.561E-02 0.789E+01   0.705E-05 -.114E-04 0.437E-04
   0.140E+01 0.215E+00 -.721E+02   -.163E+01 -.248E+00 0.800E+02   0.222E+00 0.326E-01 -.784E+01   0.357E-04 0.124E-05 -.116E-03
 -----------------------------------------------------------------------------------------------
   0.128E-01 -.109E-01 0.143E-01   -.743E-12 0.105E-12 0.341E-12   -.125E-01 0.107E-01 -.152E-01   0.123E-03 -.163E-04 0.349E-04
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      2.81418      0.68767      0.50600        -0.002985      0.002695     -0.004056
      2.94938      0.74603      7.35815        -0.005035     -0.003766      0.004619
      2.80849      0.66543     14.32481        -0.002074      0.000888      0.003490
      1.96896      7.60692      6.40990         0.001172      0.000270     -0.005370
      1.82817      7.52633     13.37639         0.004324      0.005255     -0.006008
      1.96350      7.58491     20.22853         0.002405     -0.002153      0.002503
      7.50166      2.15244      0.45689         0.003714      0.007818     -0.007842
      7.44061      2.17805      7.36534        -0.001245      0.004486     -0.002085
      7.55337      2.12853     14.31179        -0.004627      0.010069     -0.001746
     -2.77578      6.14395      6.42274         0.003676     -0.010320      0.002034
     -2.66305      6.09449     13.36920         0.000601     -0.006650     -0.000119
     -2.72423      6.12002     20.27769        -0.004074     -0.008830      0.006854
      3.95158      5.40563      0.44820         0.002621     -0.007037      0.002854
      3.94667      5.34447      7.35894         0.002689      0.000080     -0.002497
      3.94312      5.44830     14.29440         0.004804      0.001061     -0.001454
      0.83440      2.82418      6.44015        -0.003261     -0.001201      0.000238
      0.83093      2.92794     13.37562        -0.001845     -0.000639      0.001970
      0.82582      2.86674     20.28634        -0.001993      0.006488     -0.003134
      1.86143      7.55050      3.90617         0.006133     -0.002507     -0.015116
      1.97749      7.61871     10.88143        -0.011022     -0.008151     -0.001329
      1.84688      7.54036     17.72741         0.007108     -0.002509     -0.011828
      2.93049      0.73197      3.00712        -0.006639      0.003353      0.011467
      2.79996      0.65366      9.85308         0.010864      0.008885      0.002102
      2.91623      0.72185     16.82850        -0.007262      0.004095      0.017074
     -2.68527      6.12143      3.92521        -0.005727     -0.001633     -0.001688
     -2.78581      6.17430     10.87117        -0.008620     -0.003323      0.000598
     -2.77802      6.18157     17.77387        -0.001062     -0.009857      0.005246
      7.55545      2.09101      2.96073         0.000447      0.009276     -0.005001
      7.56342      2.09816      9.86333         0.008083      0.001935      0.000719
      7.46287      2.15102     16.80931         0.005249      0.000092      0.003596
      0.82774      2.88518      3.93964        -0.002353     -0.000036      0.000720
      0.82750      2.74838     10.87966        -0.003256     -0.006643      0.005966
      0.83645      2.77361     17.78351        -0.001680      0.001260      0.007692
      3.94103      5.49870      2.95103         0.002924     -0.001305     -0.006543
      3.95008      5.52403      9.85489         0.004003      0.006521     -0.005199
      3.94979      5.38713     16.79489         0.003394      0.000136     -0.000014
     -0.85446      4.03206      1.73853        -0.001113     -0.006237     -0.002201
     -0.84074      4.02215      8.63260         0.004807      0.000055      0.001175
     -0.84858      4.03855     15.57884        -0.003427     -0.005405     -0.003252
      5.62627      4.23391      5.15571        -0.001447      0.001403      0.003322
      5.61838      4.25034     12.10197        -0.008826     -0.003590     -0.001399
      5.63196      4.24046     18.99598        -0.003250      0.002630      0.002108
      1.70647      5.51177      1.70242         0.001163     -0.014615      0.000145
      1.71243      5.53854      8.62331         0.000149     -0.000682     -0.001580
      1.70712      5.50673     15.54705         0.004795     -0.004636     -0.001140
      3.07039      2.76567      5.18748        -0.000040      0.002786      0.001375
      3.06512      2.73386     12.11122         0.004104     -0.000696      0.002050
      3.07096      2.76079     19.03218         0.003122      0.012990     -0.000373
     -0.87983      6.98610      1.73807        -0.000855     -0.001911     -0.003520
     -0.87205      6.98387      8.61471         0.000177      0.005445     -0.001531
     -0.85439      6.99545     15.55957        -0.005996      0.001408      0.011469
      5.63204      1.27696      5.17499         0.005064      0.003127     -0.011352
      5.64964      1.28851     12.11985        -0.001135     -0.000703      0.001791
      5.65733      1.28630     18.99649         0.000247      0.006219      0.002941
      5.03167      1.01091      1.66785        -0.008271      0.002508     -0.002483
      5.03175      1.01504      8.71945         0.008718      0.006851     -0.006152
      5.01342      1.04189     15.49861        -0.011535     -0.002001      0.000461
     -0.23588      7.23061      5.23589         0.010886      0.002757     -0.000311
     -0.25426      7.25737     12.01515        -0.007610     -0.005174      0.006100
     -0.25416      7.26150     19.06684         0.009719     -0.000827      0.002567
      6.14572      3.80629      1.76752        -0.007561     -0.005409      0.008117
      6.15160      3.84861      8.71214         0.002755     -0.004615      0.007608
      6.14618      3.84191     15.51833        -0.005696      0.000855      0.001096
     -1.36849      4.43058      5.21629         0.001831      0.000242     -0.001067
     -1.37401      4.42386     12.02239        -0.004170      0.004306     -0.007162
     -1.36823      4.46621     18.96696         0.004072      0.006378     -0.008271
      3.17860      3.41293      1.75637        -0.016759     -0.011532      0.001200
      3.14508      3.40837      8.72774        -0.003608      0.003402     -0.000380
      3.15359      3.38996     15.51811        -0.006699      0.001186     -0.002650
      1.62398      4.88243      5.21637         0.007315     -0.002942      0.002438
      1.63249      4.86407     12.00687         0.004170     -0.006269      0.000254
      1.59871      4.85949     18.97818         0.017707      0.009393     -0.001068
      0.05720      0.00403      1.60902        -0.006597      0.001885     -0.000503
      0.00067      0.00286      8.26592         0.004128     -0.003257     -0.002304
     -4.79095      8.26778     15.79530        -0.000693     -0.002104      0.005836
      0.01626      0.00464      4.93928         0.000926      0.002015     -0.005280
     -4.77532      8.26958     12.46860        -0.004111      0.003283      0.001817
     -0.05601     -0.00410     19.12561         0.006613     -0.001761     -0.000035
      1.20746      2.13670      1.77867         0.005373     -0.001946     -0.000347
      1.18798      2.04207      8.65056        -0.001713      0.003321      0.001923
      1.18412      2.07050     15.54796         0.003240      0.006871     -0.003537
      3.59340      6.20189      5.18659        -0.004052     -0.006283      0.003557
      3.58954      6.23037     12.08399         0.001215     -0.002868     -0.002072
      3.56998      6.13542     18.95580        -0.005846      0.002314      0.000673
      7.19034     -0.00949      1.72064        -0.006829     -0.003529      0.012902
      7.19272      0.00260      8.64590         0.003621     -0.001017     -0.000195
      7.14207      0.00473     15.53896         0.000607     -0.003638     -0.010484
      2.41152     -0.00467      5.19558        -0.000763      0.002862      0.010204
     -2.41523      8.26986     12.08867        -0.003386      0.000215      0.000080
      2.36307      0.00947     19.01410         0.006782      0.003047     -0.012752
     -3.56089      6.15099      1.76319         0.006707      0.001365     -0.001193
      5.95531      6.22811      8.64473        -0.004333     -0.003363      0.001902
     -3.57968      6.20396     15.53767        -0.003178      0.000418     -0.000840
     -1.19496      2.06850      5.19689         0.003874      0.000095      0.000698
     -1.17774      2.04439     12.08983         0.004768      0.003383     -0.001887
     -1.21385      2.12154     18.97131        -0.006098     -0.000874      0.001502
      0.00174      5.49944      6.92756        -0.005971     -0.005245      0.001758
      0.00135      5.50904     13.81184        -0.003243     -0.002646      0.000940
     -0.02011      5.50140      0.01209        -0.000888      0.004712     -0.002716
      4.77624      2.76341      6.92272         0.003188      0.002650     -0.000736
      4.77590      2.77307     13.80702         0.005949      0.004948     -0.001950
      4.79750      2.77096     20.72246         0.000994     -0.004616      0.003307
      4.76047      2.70716      3.47036         0.000664      0.000955      0.011158
      4.78377      2.75209     10.40384        -0.003443      0.005326     -0.000288
      4.77106      2.74585     17.27355         0.001730     -0.010960     -0.003238
      0.00641      5.52654      3.46102        -0.001772      0.010951      0.003082
     -0.00617      5.52040     10.33073         0.003449     -0.005418     -0.000058
      0.01707      5.56536     17.26422        -0.000743     -0.001041     -0.011641
      3.66920      0.24634      1.72723         0.008841      0.009940     -0.007222
      3.67529      0.24537      8.63637        -0.012292     -0.006331      0.002079
      3.66535      0.25158     15.55230         0.017268      0.002161     -0.015105
      1.11217      8.02093      5.18232        -0.013546     -0.009286      0.014551
      1.10221      8.02711     12.09818         0.013454     -0.000747     -0.001452
      1.10831      8.02617     19.00732        -0.009233     -0.016783      0.008472
      7.50723      3.03929      1.73117         0.014377     -0.001781      0.005356
      7.49735      3.05763      8.64337        -0.007497      0.007698     -0.004392
      7.50024      3.06304     15.55189         0.012124      0.004977      0.001799
     -2.72272      5.20938      5.18270        -0.002557     -0.000788     -0.004010
     -2.71982      5.21478     12.09115         0.013173     -0.001100      0.005921
     -2.72987      5.23317     19.00337        -0.006095      0.005555     -0.004577
      3.16135      4.97548      1.71395        -0.002802      0.020474     -0.007125
      3.15550      4.96850      8.64112        -0.000399     -0.001334     -0.003121
      3.15205      4.95193     15.53552        -0.005088      0.002040      0.002850
      1.62556      3.32042      5.19897        -0.002420      0.001517     -0.001990
      1.62215      3.30386     12.09343        -0.005908      0.005896      0.002906
      1.61612      3.29687     19.02063        -0.003392     -0.016911      0.006113
      0.04419      0.00895      3.95959         0.001402      0.001189      0.002923
     -4.77268      8.26862     13.44674        -0.004396      0.000959     -0.001931
      9.10468     -0.03351     20.02144        -0.000846     -0.004235     -0.001801
      0.44711      0.03336      0.71249         0.000677      0.004130      0.002183
     -0.00183      0.00375      7.28777         0.004095     -0.000868      0.002606
     -4.81896      8.26349     16.77500        -0.001359     -0.001226     -0.003353
 -----------------------------------------------------------------------------------
    total drift:                                0.000409     -0.000246     -0.000852


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -934.62936637 eV

  energy  without entropy=     -934.62936637  energy(sigma->0) =     -934.62936637
 
 d Force = 0.3068769E-03[ 0.253E-03, 0.360E-03]  d Energy = 0.3159230E-03-0.905E-05
 d Force = 0.6643498E-01[ 0.666E-01, 0.663E-01]  d Ewald  = 0.6643634E-01-0.136E-05


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.05: real time    0.04


--------------------------------------------------------------------------------------------------------


 stress matrix after NEB project (eV)
    -46.75898      0.52664      0.34107
      0.52664    -43.97578     -0.24664
      0.34107     -0.24664    -45.82848
  FORCES: max atom, RMS     0.023044    0.009853
  FORCE total and by dimension    0.113203    0.020474
  Stress total and by dimension   78.876047   46.758984
 Conjugate gradient step on ions:
 trial-energy change:   -0.000316  1 .order   -0.000307   -0.000360   -0.000253
  (g-gl).g = 0.480E-03      g.g   = 0.498E-03  gl.gl    = 0.473E-03
 g(Force)  = 0.498E-03   g(Stress)= 0.000E+00 ortho     = 0.181E-04
 gamma     =   1.01502
 trial     =   0.69778
 opt step  =   1.49077  (harmonic =   2.35018) maximal distance =0.00176745
 next E    =  -934.629524   (d E  =  -0.00047)


--------------------------------------------------------------------------------------------------------


    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   :      61330.16 KBytes
  max/ min on nodes  :       5745.90       4786.09

    ORTHCH:  cpu time    0.24: real time    0.24
     LOOP+:  cpu time   10.54: real time   10.60


----------------------------------------- Iteration   70(   1)  ---------------------------------------


    POTLOK:  cpu time    0.03: real time    0.03
    SETDIJ:  cpu time    0.01: real time    0.01
     EDDAV:  cpu time    1.74: real time    1.74
       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    1.82: real time    1.83

 eigenvalue-minimisations  :  4176
 total energy-change (2. order) : 0.1561780E-03  (-0.1859439E-01)
 number of electron     864.0000000 magnetization 
 augmentation part      122.8600753 magnetization 

 Broyden mixing:
  rms(total) = 0.92957E-02    rms(broyden)= 0.92540E-02
  rms(prec ) = 0.94536E-02
  weight for this iteration     100.00

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      3158.96111844
  Ewald energy   TEWEN  =    -49543.05106899
  -Hartree energ DENC   =    -17288.70571381
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      3631.58573134
  PAW double counting   =    101749.51978338  -101745.76869494
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -8039.85664935
  atomic energy  EATOM  =     67142.68628395
  ---------------------------------------------------
  free energy    TOTEN  =      -934.62920998 eV

  energy without entropy =     -934.62920998  energy(sigma->0) =     -934.62920998


--------------------------------------------------------------------------------------------------------




----------------------------------------- Iteration   70(   2)  ---------------------------------------


    POTLOK:  cpu time    0.03: real time    0.03
    SETDIJ:  cpu time    0.01: real time    0.01
    EDDIAG:  cpu time    0.34: real time    0.34
  RMM-DIIS:  cpu time    0.72: real time    0.73
    ORTHCH:  cpu time    0.12: real time    0.12
       DOS:  cpu time    0.00: real time    0.00
    CHARGE:  cpu time    0.04: real time    0.04
    MIXING:  cpu time    0.00: real time    0.00
    --------------------------------------------
      LOOP:  cpu time    1.27: real time    1.28

 eigenvalue-minimisations  :  4177
 total energy-change (2. order) :-0.4214326E-03  (-0.4774734E-03)
 number of electron     864.0000000 magnetization 
 augmentation part      122.8600668 magnetization 

 Broyden mixing:
  rms(total) = 0.34715E-02    rms(broyden)= 0.34564E-02
  rms(prec ) = 0.36598E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.9590
  0.9590

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      3158.96111844
  Ewald energy   TEWEN  =    -49543.05106899
  -Hartree energ DENC   =    -17288.72143519
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      3631.58755619
  PAW double counting   =    101751.78331396  -101748.03220656
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -8039.84319321
  atomic energy  EATOM  =     67142.68628395
  ---------------------------------------------------
  free energy    TOTEN  =      -934.62963141 eV

  energy without entropy =     -934.62963141  energy(sigma->0) =     -934.62963141


--------------------------------------------------------------------------------------------------------




----------------------------------------- Iteration   70(   3)  ---------------------------------------


    POTLOK:  cpu time    0.03: real time    0.03
    SETDIJ:  cpu time    0.01: real time    0.01
    EDDIAG:  cpu time    0.34: real time    0.34
  RMM-DIIS:  cpu time    0.88: real time    0.89
    ORTHCH:  cpu time    0.12: real time    0.12
       DOS:  cpu time    0.00: real time    0.00
    CHARGE:  cpu time    0.05: real time    0.04
    MIXING:  cpu time    0.00: real time    0.00
    --------------------------------------------
      LOOP:  cpu time    1.43: real time    1.43

 eigenvalue-minimisations  :  5056
 total energy-change (2. order) : 0.3358607E-04  (-0.1580310E-04)
 number of electron     864.0000000 magnetization 
 augmentation part      122.8601393 magnetization 

 Broyden mixing:
  rms(total) = 0.22235E-02    rms(broyden)= 0.22214E-02
  rms(prec ) = 0.23555E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.6526
  1.0622  2.2430

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      3158.96111844
  Ewald energy   TEWEN  =    -49543.05106899
  -Hartree energ DENC   =    -17288.71592702
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      3631.58757428
  PAW double counting   =    101752.21683980  -101748.46616771
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -8039.84825058
  atomic energy  EATOM  =     67142.68628395
  ---------------------------------------------------
  free energy    TOTEN  =      -934.62959783 eV

  energy without entropy =     -934.62959783  energy(sigma->0) =     -934.62959783


--------------------------------------------------------------------------------------------------------




----------------------------------------- Iteration   70(   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    1.32: real time    1.33

 eigenvalue-minimisations  :  4372
 total energy-change (2. order) : 0.9183233E-05  (-0.8599864E-05)
 number of electron     864.0000000 magnetization 
 augmentation part      122.8602197 magnetization 

 Broyden mixing:
  rms(total) = 0.69012E-03    rms(broyden)= 0.68918E-03
  rms(prec ) = 0.73019E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.3148
  2.2342  1.0115  0.6986

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      3158.96111844
  Ewald energy   TEWEN  =    -49543.05106899
  -Hartree energ DENC   =    -17288.71020232
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      3631.58771776
  PAW double counting   =    101752.83340840  -101749.08374309
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -8039.85310279
  atomic energy  EATOM  =     67142.68628395
  ---------------------------------------------------
  free energy    TOTEN  =      -934.62958864 eV

  energy without entropy =     -934.62958864  energy(sigma->0) =     -934.62958864


--------------------------------------------------------------------------------------------------------




----------------------------------------- Iteration   70(   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    0.67: real time    0.67
    ORTHCH:  cpu time    0.12: real time    0.12
       DOS:  cpu time    0.00: real time    0.00
    CHARGE:  cpu time    0.05: real time    0.05
    MIXING:  cpu time    0.00: real time    0.00
    --------------------------------------------
      LOOP:  cpu time    1.22: real time    1.22

 eigenvalue-minimisations  :  3501
 total energy-change (2. order) : 0.1363267E-05  (-0.5486550E-06)
 number of electron     864.0000000 magnetization 
 augmentation part      122.8602217 magnetization 

 Broyden mixing:
  rms(total) = 0.44456E-03    rms(broyden)= 0.44450E-03
  rms(prec ) = 0.47009E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.4751
  0.8868  2.0674  1.1938  1.7525

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      3158.96111844
  Ewald energy   TEWEN  =    -49543.05106899
  -Hartree energ DENC   =    -17288.71113065
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      3631.58775496
  PAW double counting   =    101752.87110005  -101749.12150092
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -8039.85214411
  atomic energy  EATOM  =     67142.68628395
  ---------------------------------------------------
  free energy    TOTEN  =      -934.62958728 eV

  energy without entropy =     -934.62958728  energy(sigma->0) =     -934.62958728


--------------------------------------------------------------------------------------------------------




----------------------------------------- Iteration   70(   6)  ---------------------------------------


    POTLOK:  cpu time    0.03: real time    0.03
    SETDIJ:  cpu time    0.01: real time    0.01
    EDDIAG:  cpu time    0.34: real time    0.34
  RMM-DIIS:  cpu time    0.82: real time    0.82
    ORTHCH:  cpu time    0.12: real time    0.12
       DOS:  cpu time    0.00: real time    0.00
    --------------------------------------------
      LOOP:  cpu time    1.32: real time    1.32

 eigenvalue-minimisations  :  4360
 total energy-change (2. order) :-0.1860899E-06  (-0.8952327E-06)
 number of electron     864.0000000 magnetization 
 augmentation part      122.8602217 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      3158.96111844
  Ewald energy   TEWEN  =    -49543.05106899
  -Hartree energ DENC   =    -17288.71319763
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      3631.58782316
  PAW double counting   =    101752.94321777  -101749.19372926
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -8039.85003490
  atomic energy  EATOM  =     67142.68628395
  ---------------------------------------------------
  free energy    TOTEN  =      -934.62958747 eV

  energy without entropy =     -934.62958747  energy(sigma->0) =     -934.62958747


--------------------------------------------------------------------------------------------------------




 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 -71.5111       2 -71.4679       3 -71.4822       4 -71.4823       5 -71.4679
       6 -71.5112       7 -71.5105       8 -71.4643       9 -71.4873      10 -71.4874
      11 -71.4642      12 -71.5108      13 -71.4977      14 -71.4545      15 -71.5073
      16 -71.5072      17 -71.4546      18 -71.4981      19 -71.4662      20 -71.4876
      21 -71.5059      22 -71.5056      23 -71.4874      24 -71.4660      25 -71.4896
      26 -71.4896      27 -71.5372      28 -71.5368      29 -71.4896      30 -71.4896
      31 -71.5105      32 -71.4824      33 -71.5134      34 -71.5133      35 -71.4822
      36 -71.5104      37 -71.7561      38 -71.7319      39 -71.6881      40 -71.6877
      41 -71.7318      42 -71.7561      43 -71.7373      44 -71.7267      45 -71.7056
      46 -71.7052      47 -71.7266      48 -71.7370      49 -71.7129      50 -71.7314
      51 -71.7058      52 -71.7053      53 -71.7313      54 -71.7127      55 -71.6956
      56 -71.6967      57 -71.6924      58 -71.6927      59 -71.6967      60 -71.6958
      61 -71.7565      62 -71.6932      63 -71.6930      64 -71.6930      65 -71.6934
      66 -71.7568      67 -71.7396      68 -71.6875      69 -71.6977      70 -71.6978
      71 -71.6875      72 -71.7400      73 -71.3162      74 -71.0878      75 -71.1498
      76 -71.1497      77 -71.0879      78 -71.3167      79 -44.6606      80 -44.5841
      81 -44.6203      82 -44.6203      83 -44.5841      84 -44.6609      85 -44.7053
      86 -44.5974      87 -44.6051      88 -44.6049      89 -44.5974      90 -44.7057
      91 -44.6157      92 -44.5908      93 -44.6360      94 -44.6358      95 -44.5909
      96 -44.6159      97 -44.7929      98 -44.9482      99 -44.8837     100 -44.9482
     101 -44.7927     102 -44.8835     103 -44.8385     104 -44.8635     105 -44.9022
     106 -44.9024     107 -44.8636     108 -44.8386     109 -86.5572     110 -86.5421
     111 -86.5335     112 -86.5336     113 -86.5421     114 -86.5573     115 -86.5848
     116 -86.5405     117 -86.5344     118 -86.5344     119 -86.5405     120 -86.5850
     121 -86.5679     122 -86.5364     123 -86.5476     124 -86.5475     125 -86.5364
     126 -86.5680     127 -35.7972     128 -35.7650     129 -36.2093     130 -36.2078
     131 -35.7647     132 -35.7967
 
 
 
 E-fermi :   2.0556     XC(G=0): -10.0062     alpha+bet :-11.5698


 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -36.0550      2.00000
      2     -36.0550      2.00000
      3     -36.0179      2.00000
      4     -36.0177      2.00000
      5     -35.9979      2.00000
      6     -35.9977      2.00000
      7     -35.9850      2.00000
      8     -35.9848      2.00000
      9     -35.9563      2.00000
     10     -35.9561      2.00000
     11     -35.9151      2.00000
     12     -35.9150      2.00000
     13     -35.8247      2.00000
     14     -35.8243      2.00000
     15     -35.7888      2.00000
     16     -35.7885      2.00000
     17     -35.7586      2.00000
     18     -35.7584      2.00000
     19     -35.7461      2.00000
     20     -35.7459      2.00000
     21     -35.7429      2.00000
     22     -35.7428      2.00000
     23     -35.7301      2.00000
     24     -35.7300      2.00000
     25     -35.7211      2.00000
     26     -35.7202      2.00000
     27     -35.7140      2.00000
     28     -35.7138      2.00000
     29     -35.7081      2.00000
     30     -35.7074      2.00000
     31     -18.3219      2.00000
     32     -18.3009      2.00000
     33     -18.2946      2.00000
     34     -18.2853      2.00000
     35     -18.2714      2.00000
     36     -18.2586      2.00000
     37     -18.2546      2.00000
     38     -18.2461      2.00000
     39     -18.2452      2.00000
     40     -18.2226      2.00000
     41     -18.2212      2.00000
     42     -18.1715      2.00000
     43     -18.1684      2.00000
     44     -18.1555      2.00000
     45     -18.1509      2.00000
     46     -18.1492      2.00000
     47     -18.0723      2.00000
     48     -18.0629      2.00000
     49     -17.5644      2.00000
     50     -17.4519      2.00000
     51     -17.4434      2.00000
     52     -17.3014      2.00000
     53     -17.2958      2.00000
     54     -17.2725      2.00000
     55     -17.2456      2.00000
     56     -17.2431      2.00000
     57     -17.2342      2.00000
     58     -17.2338      2.00000
     59     -17.2281      2.00000
     60     -17.2278      2.00000
     61     -17.2112      2.00000
     62     -17.1850      2.00000
     63     -17.1841      2.00000
     64     -17.1805      2.00000
     65     -17.1803      2.00000
     66     -17.1741      2.00000
     67     -17.1609      2.00000
     68     -17.1475      2.00000
     69     -17.1308      2.00000
     70     -17.1124      2.00000
     71     -17.1078      2.00000
     72     -17.1053      2.00000
     73     -17.0879      2.00000
     74     -17.0859      2.00000
     75     -17.0817      2.00000
     76     -17.0769      2.00000
     77     -17.0751      2.00000
     78     -17.0723      2.00000
     79     -17.0708      2.00000
     80     -17.0552      2.00000
     81     -17.0528      2.00000
     82     -17.0458      2.00000
     83     -17.0452      2.00000
     84     -17.0389      2.00000
     85     -17.0386      2.00000
     86     -17.0290      2.00000
     87     -17.0282      2.00000
     88     -17.0042      2.00000
     89     -16.9926      2.00000
     90     -16.9627      2.00000
     91     -16.9619      2.00000
     92     -16.9514      2.00000
     93     -16.9349      2.00000
     94     -16.9311      2.00000
     95     -16.9237      2.00000
     96     -16.9233      2.00000
     97     -16.9121      2.00000
     98     -16.8967      2.00000
     99     -16.8927      2.00000
    100     -16.8904      2.00000
    101     -16.8880      2.00000
    102     -16.8823      2.00000
    103     -16.8805      2.00000
    104     -16.8773      2.00000
    105     -16.8728      2.00000
    106     -16.8664      2.00000
    107     -16.8639      2.00000
    108     -16.8618      2.00000
    109     -16.8579      2.00000
    110     -16.8507      2.00000
    111     -16.8499      2.00000
    112     -16.8462      2.00000
    113     -16.8420      2.00000
    114     -16.8393      2.00000
    115     -16.8352      2.00000
    116     -16.8043      2.00000
    117     -16.8016      2.00000
    118     -16.7916      2.00000
    119     -16.7808      2.00000
    120     -16.7751      2.00000
    121     -16.7702      2.00000
    122     -16.7374      2.00000
    123     -16.7304      2.00000
    124     -16.6994      2.00000
    125     -16.6969      2.00000
    126     -16.6952      2.00000
    127     -16.6880      2.00000
    128     -16.6841      2.00000
    129     -16.6809      2.00000
    130     -16.6751      2.00000
    131     -16.6443      2.00000
    132     -16.6435      2.00000
    133     -16.6398      2.00000
    134     -16.6311      2.00000
    135     -16.6146      2.00000
    136     -16.6112      2.00000
    137     -16.5950      2.00000
    138     -16.5913      2.00000
    139     -15.5862      2.00000
    140     -15.4450      2.00000
    141     -15.4428      2.00000
    142     -15.4339      2.00000
    143     -15.4224      2.00000
    144     -15.3895      2.00000
    145     -15.3819      2.00000
    146     -15.3804      2.00000
    147     -15.3714      2.00000
    148     -15.3579      2.00000
    149     -15.3517      2.00000
    150     -15.3485      2.00000
    151     -15.3242      2.00000
    152     -15.3176      2.00000
    153     -15.3145      2.00000
    154     -15.3038      2.00000
    155     -15.2526      2.00000
    156     -15.2460      2.00000
    157     -15.2386      2.00000
    158     -15.2348      2.00000
    159     -15.2307      2.00000
    160     -15.2230      2.00000
    161     -15.2207      2.00000
    162     -15.2054      2.00000
    163     -15.2032      2.00000
    164     -15.1923      2.00000
    165     -15.1896      2.00000
    166     -15.1882      2.00000
    167     -15.1818      2.00000
    168     -15.1777      2.00000
    169     -15.1707      2.00000
    170     -15.1690      2.00000
    171     -15.1684      2.00000
    172     -15.1611      2.00000
    173     -15.1452      2.00000
    174     -15.1394      2.00000
    175     -15.1099      2.00000
    176     -15.0995      2.00000
    177     -15.0939      2.00000
    178     -15.0880      2.00000
    179     -15.0833      2.00000
    180     -15.0830      2.00000
    181     -15.0796      2.00000
    182     -15.0575      2.00000
    183     -15.0545      2.00000
    184     -15.0425      2.00000
    185     -15.0402      2.00000
    186     -15.0356      2.00000
    187     -15.0318      2.00000
    188     -15.0165      2.00000
    189     -15.0115      2.00000
    190     -14.9650      2.00000
    191     -14.9496      2.00000
    192     -14.9494      2.00000
    193     -14.9314      2.00000
    194     -14.8046      2.00000
    195     -14.7426      2.00000
    196     -14.7200      2.00000
    197     -14.6529      2.00000
    198     -14.6397      2.00000
    199      -5.3278      2.00000
    200      -5.1835      2.00000
    201      -5.1753      2.00000
    202      -5.0014      2.00000
    203      -4.9971      2.00000
    204      -4.9350      2.00000
    205      -4.9245      2.00000
    206      -4.9146      2.00000
    207      -4.9059      2.00000
    208      -4.9049      2.00000
    209      -4.8932      2.00000
    210      -4.8549      2.00000
    211      -4.8455      2.00000
    212      -4.8265      2.00000
    213      -4.8199      2.00000
    214      -4.8190      2.00000
    215      -4.8170      2.00000
    216      -4.8140      2.00000
    217      -3.2908      2.00000
    218      -3.1326      2.00000
    219      -3.0813      2.00000
    220      -3.0744      2.00000
    221      -3.0361      2.00000
    222      -3.0199      2.00000
    223      -3.0197      2.00000
    224      -3.0188      2.00000
    225      -3.0022      2.00000
    226      -2.9950      2.00000
    227      -2.9949      2.00000
    228      -2.9792      2.00000
    229      -2.9785      2.00000
    230      -2.9706      2.00000
    231      -2.9640      2.00000
    232      -2.9326      2.00000
    233      -2.9289      2.00000
    234      -2.9264      2.00000
    235      -2.8662      2.00000
    236      -2.8420      2.00000
    237      -2.8159      2.00000
    238      -2.7806      2.00000
    239      -2.7735      2.00000
    240      -2.7531      2.00000
    241      -2.7483      2.00000
    242      -2.7169      2.00000
    243      -2.6919      2.00000
    244      -2.6597      2.00000
    245      -2.6526      2.00000
    246      -2.6402      2.00000
    247      -2.6391      2.00000
    248      -2.6320      2.00000
    249      -2.6054      2.00000
    250      -2.6009      2.00000
    251      -2.5733      2.00000
    252      -2.5591      2.00000
    253      -2.5521      2.00000
    254      -2.5483      2.00000
    255      -2.5444      2.00000
    256      -2.5417      2.00000
    257      -2.4889      2.00000
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    259      -2.4715      2.00000
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    487       9.3671      0.00000
    488       9.3793      0.00000
    489       9.3901      0.00000
    490       9.4030      0.00000
    491       9.4083      0.00000
    492       9.4129      0.00000
    493       9.4323      0.00000
    494       9.4407      0.00000
    495       9.4426      0.00000
    496       9.4433      0.00000
    497       9.4615      0.00000
    498       9.4682      0.00000
    499       9.4800      0.00000
    500       9.4872      0.00000
    501       9.4877      0.00000
    502       9.4997      0.00000
    503       9.5144      0.00000
    504       9.5482      0.00000
    505       9.5565      0.00000
    506       9.5792      0.00000
    507       9.5833      0.00000
    508       9.6137      0.00000
    509       9.6406      0.00000
    510       9.6521      0.00000
    511       9.6725      0.00000
    512       9.6898      0.00000
    513       9.7061      0.00000
    514       9.7079      0.00000
    515       9.7383      0.00000
    516       9.7516      0.00000
    517       9.7583      0.00000
    518       9.7871      0.00000
    519       9.8114      0.00000
    520       9.8390      0.00000
    521       9.8433      0.00000
    522       9.8698      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
 12.377 -15.075   0.024  -0.065  -0.044  -0.030   0.081   0.055
-15.075  18.382  -0.031   0.082   0.055   0.039  -0.104  -0.070
  0.024  -0.031  -8.568   0.026   0.020  10.310  -0.035  -0.027
 -0.065   0.082   0.026  -8.643  -0.054  -0.035  10.410   0.072
 -0.044   0.055   0.020  -0.054  -8.600  -0.027   0.072  10.353
 -0.030   0.039  10.310  -0.035  -0.027 -12.257   0.047   0.037
  0.081  -0.104  -0.035  10.410   0.072   0.047 -12.391  -0.097
  0.055  -0.070  -0.027   0.072  10.353   0.037  -0.097 -12.315
 total augmentation occupancy for first ion, spin component:           1
  2.917   0.521  -0.090   0.246   0.168  -0.039   0.108   0.074
  0.521   0.138  -0.085   0.230   0.156  -0.021   0.060   0.040
 -0.090  -0.085   2.209  -0.038  -0.044   0.263  -0.036  -0.031
  0.246   0.230  -0.038   2.372   0.112  -0.036   0.374   0.081
  0.168   0.156  -0.044   0.112   2.263  -0.031   0.081   0.308
 -0.039  -0.021   0.263  -0.036  -0.031   0.036  -0.011  -0.009
  0.108   0.060  -0.036   0.374   0.081  -0.011   0.069   0.024
  0.074   0.040  -0.031   0.081   0.308  -0.009   0.024   0.049


------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.04: real time    0.05
    FORLOC:  cpu time    0.02: real time    0.01
    FORNL :  cpu time    0.44: real time    0.44
    STRESS:  cpu time    1.33: real time    1.33
    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  3158.96112  3158.96112  3158.96112
  Ewald  -16835.20155-16851.90785-15856.41037    14.72763    32.27329   -50.58490
  Hartree  5620.01103  5611.29439  6057.40430     7.40074    17.20108    -9.60613
  E(xc)   -4053.14531 -4053.26751 -4048.54144     0.05119     0.02539    -0.26413
  Local   -2046.34467 -2026.38529 -3383.31166   -21.28977   -49.51845    43.19087
  n-local -2180.19726 -2180.98298 -2195.68297    -0.10133     0.47950     0.50934
  augment  1163.92683  1164.38382  1164.13720    -0.01216    -0.02908     1.03554
  Kinetic 15125.27004 15133.97598 15057.57347    -0.25045    -0.71934    16.07556
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total     -46.71977   -43.92834   -45.87036     0.52585    -0.28763     0.35615
  in kB     -45.68600   -42.95634   -44.85538     0.51422    -0.28126     0.34827
  external pressure =      -44.50 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
 -----------------------------------------------------------------------------------------------
   0.860E+02 -.141E+01 0.100E+03   -.104E+03 0.113E+02 -.127E+03   0.178E+02 -.984E+01 0.264E+02   0.157E-03 0.327E-03 -.365E-03
   0.843E+02 -.261E+01 0.916E+02   -.998E+02 0.139E+02 -.119E+03   0.154E+02 -.113E+02 0.276E+02   0.190E-03 -.499E-04 -.291E-03
   0.936E+02 0.558E+01 0.112E+03   -.112E+03 0.336E+01 -.139E+03   0.180E+02 -.894E+01 0.268E+02   0.491E-03 0.309E-03 -.565E-03
   -.936E+02 -.558E+01 -.112E+03   0.112E+03 -.336E+01 0.139E+03   -.180E+02 0.894E+01 -.268E+02   -.485E-03 -.400E-03 0.592E-03
   -.843E+02 0.259E+01 -.916E+02   0.998E+02 -.139E+02 0.119E+03   -.154E+02 0.113E+02 -.276E+02   -.199E-03 -.244E-04 0.294E-03
   -.860E+02 0.142E+01 -.100E+03   0.104E+03 -.113E+02 0.127E+03   -.178E+02 0.984E+01 -.264E+02   -.158E-03 -.402E-03 0.470E-03
   -.444E+02 0.732E+02 0.999E+02   0.439E+02 -.924E+02 -.128E+03   0.451E+00 0.192E+02 0.277E+02   0.945E-04 -.512E-03 0.462E-03
   -.404E+02 0.735E+02 0.928E+02   0.387E+02 -.925E+02 -.120E+03   0.168E+01 0.190E+02 0.277E+02   -.362E-04 -.230E-03 0.307E-03
   -.513E+02 0.773E+02 0.111E+03   0.522E+02 -.970E+02 -.138E+03   -.889E+00 0.198E+02 0.270E+02   0.225E-03 -.582E-03 -.591E-03
   0.513E+02 -.773E+02 -.111E+03   -.522E+02 0.970E+02 0.138E+03   0.890E+00 -.198E+02 -.270E+02   -.172E-03 0.581E-03 0.572E-03
   0.404E+02 -.735E+02 -.928E+02   -.387E+02 0.925E+02 0.120E+03   -.168E+01 -.190E+02 -.277E+02   0.121E-03 0.266E-03 -.294E-03
   0.444E+02 -.732E+02 -.999E+02   -.439E+02 0.924E+02 0.128E+03   -.450E+00 -.192E+02 -.277E+02   -.358E-04 0.515E-03 -.392E-03
   -.425E+02 -.768E+02 0.991E+02   0.598E+02 0.860E+02 -.127E+03   -.173E+02 -.923E+01 0.275E+02   -.422E-03 0.309E-03 0.667E-03
   -.433E+02 -.720E+02 0.929E+02   0.606E+02 0.798E+02 -.121E+03   -.173E+02 -.777E+01 0.278E+02   -.303E-03 -.632E-04 0.671E-03
   -.421E+02 -.844E+02 0.111E+03   0.590E+02 0.947E+02 -.138E+03   -.170E+02 -.104E+02 0.270E+02   -.357E-03 -.261E-04 0.330E-04
   0.421E+02 0.844E+02 -.111E+03   -.590E+02 -.947E+02 0.138E+03   0.170E+02 0.104E+02 -.270E+02   0.294E-03 0.856E-04 -.471E-04
   0.433E+02 0.720E+02 -.929E+02   -.606E+02 -.798E+02 0.121E+03   0.173E+02 0.777E+01 -.278E+02   0.263E-03 0.134E-03 -.728E-03
   0.425E+02 0.768E+02 -.992E+02   -.598E+02 -.860E+02 0.127E+03   0.173E+02 0.924E+01 -.275E+02   0.384E-03 -.232E-03 -.623E-03
   -.860E+02 -.173E+01 0.975E+02   0.102E+03 -.873E+01 -.125E+03   -.160E+02 0.105E+02 0.276E+02   -.253E-04 0.213E-03 0.115E-02
   -.104E+03 -.778E+01 0.106E+03   0.122E+03 -.943E+00 -.132E+03   -.183E+02 0.872E+01 0.266E+02   0.315E-03 0.457E-03 0.497E-03
   -.885E+02 -.398E+01 0.106E+03   0.104E+03 -.649E+01 -.134E+03   -.158E+02 0.105E+02 0.274E+02   -.591E-03 0.691E-04 0.302E-03
   0.885E+02 0.397E+01 -.106E+03   -.104E+03 0.650E+01 0.133E+03   0.158E+02 -.105E+02 -.274E+02   0.555E-03 -.133E-03 -.288E-03
   0.104E+03 0.777E+01 -.106E+03   -.122E+03 0.954E+00 0.132E+03   0.183E+02 -.872E+01 -.266E+02   -.352E-03 -.513E-03 -.497E-03
   0.861E+02 0.172E+01 -.975E+02   -.102E+03 0.874E+01 0.125E+03   0.160E+02 -.105E+02 -.276E+02   0.683E-05 -.295E-03 -.120E-02
   0.441E+02 -.763E+02 0.912E+02   -.428E+02 0.960E+02 -.118E+03   -.130E+01 -.197E+02 0.269E+02   0.461E-03 -.524E-03 0.834E-03
   0.595E+02 -.865E+02 0.105E+03   -.606E+02 0.107E+03 -.132E+03   0.117E+01 -.203E+02 0.266E+02   0.340E-03 -.941E-04 -.511E-03
   0.472E+02 -.792E+02 0.108E+03   -.480E+02 0.993E+02 -.135E+03   0.805E+00 -.201E+02 0.269E+02   0.517E-03 0.174E-03 -.834E-03
   -.472E+02 0.792E+02 -.108E+03   0.480E+02 -.993E+02 0.135E+03   -.805E+00 0.201E+02 -.269E+02   -.454E-03 -.191E-03 0.876E-03
   -.594E+02 0.865E+02 -.105E+03   0.606E+02 -.107E+03 0.132E+03   -.118E+01 0.203E+02 -.266E+02   -.259E-03 0.111E-03 0.478E-03
   -.441E+02 0.763E+02 -.912E+02   0.428E+02 -.960E+02 0.118E+03   0.130E+01 0.197E+02 -.269E+02   -.400E-03 0.544E-03 -.859E-03
   0.440E+02 0.764E+02 0.894E+02   -.615E+02 -.854E+02 -.116E+03   0.175E+02 0.900E+01 0.268E+02   -.185E-03 0.324E-03 0.706E-03
   0.457E+02 0.946E+02 0.105E+03   -.626E+02 -.106E+03 -.132E+03   0.168E+02 0.115E+02 0.265E+02   -.360E-03 0.144E-03 -.381E-03
   0.407E+02 0.807E+02 0.108E+03   -.571E+02 -.916E+02 -.135E+03   0.165E+02 0.109E+02 0.270E+02   0.129E-03 0.741E-04 -.408E-03
   -.407E+02 -.807E+02 -.108E+03   0.571E+02 0.916E+02 0.135E+03   -.165E+02 -.109E+02 -.270E+02   -.216E-03 -.345E-04 0.374E-03
   -.457E+02 -.946E+02 -.105E+03   0.626E+02 0.106E+03 0.132E+03   -.168E+02 -.115E+02 -.265E+02   0.307E-03 -.918E-04 0.354E-03
   -.440E+02 -.764E+02 -.894E+02   0.615E+02 0.854E+02 0.116E+03   -.175E+02 -.899E+01 -.268E+02   0.137E-03 -.262E-03 -.714E-03
   -.607E+02 -.285E+02 -.538E+01   0.860E+02 0.484E+02 0.573E+01   -.253E+02 -.199E+02 -.350E+00   0.169E-03 0.375E-03 0.461E-03
   -.646E+02 -.212E+02 -.781E+01   0.904E+02 0.400E+02 0.757E+01   -.258E+02 -.189E+02 0.242E+00   -.165E-03 0.145E-03 0.633E-04
   -.646E+02 -.282E+02 0.410E+01   0.905E+02 0.478E+02 -.347E+01   -.259E+02 -.196E+02 -.632E+00   0.114E-03 0.391E-03 -.423E-03
   0.646E+02 0.282E+02 -.410E+01   -.905E+02 -.478E+02 0.347E+01   0.259E+02 0.196E+02 0.633E+00   -.573E-04 -.324E-03 0.418E-03
   0.646E+02 0.212E+02 0.781E+01   -.904E+02 -.400E+02 -.756E+01   0.258E+02 0.189E+02 -.244E+00   0.286E-03 -.321E-04 -.861E-04
   0.606E+02 0.285E+02 0.537E+01   -.860E+02 -.484E+02 -.572E+01   0.253E+02 0.199E+02 0.350E+00   -.537E-04 -.227E-03 -.408E-03
   0.559E+02 -.446E+02 -.192E+01   -.858E+02 0.568E+02 0.174E+01   0.298E+02 -.122E+02 0.178E+00   -.747E-03 0.571E-03 0.415E-03
   0.513E+02 -.461E+02 -.712E+01   -.805E+02 0.590E+02 0.671E+01   0.292E+02 -.129E+02 0.410E+00   -.225E-03 0.608E-04 0.241E-03
   0.545E+02 -.396E+02 0.943E+01   -.844E+02 0.522E+02 -.934E+01   0.298E+02 -.126E+02 -.905E-01   -.650E-03 0.130E-03 -.619E-03
   -.545E+02 0.396E+02 -.944E+01   0.844E+02 -.522E+02 0.935E+01   -.298E+02 0.126E+02 0.891E-01   0.563E-03 -.104E-03 0.590E-03
   -.513E+02 0.461E+02 0.711E+01   0.805E+02 -.590E+02 -.670E+01   -.292E+02 0.129E+02 -.410E+00   0.631E-04 -.343E-04 -.278E-03
   -.559E+02 0.446E+02 0.193E+01   0.858E+02 -.568E+02 -.175E+01   -.298E+02 0.122E+02 -.177E+00   0.593E-03 -.528E-03 -.360E-03
   0.559E+01 0.663E+02 -.222E+01   -.195E+01 -.984E+02 0.242E+01   -.364E+01 0.321E+02 -.192E+00   0.129E-03 0.653E-04 0.442E-03
   0.123E+02 0.661E+02 -.511E+01   -.879E+01 -.979E+02 0.450E+01   -.348E+01 0.318E+02 0.604E+00   -.432E-04 -.412E-03 -.558E-04
   0.114E+02 0.689E+02 0.105E+02   -.723E+01 -.101E+03 -.107E+02   -.416E+01 0.319E+02 0.259E+00   0.413E-04 -.973E-04 -.705E-03
   -.114E+02 -.689E+02 -.105E+02   0.723E+01 0.101E+03 0.107E+02   0.416E+01 -.319E+02 -.256E+00   -.135E-04 0.627E-05 0.676E-03
   -.123E+02 -.661E+02 0.511E+01   0.879E+01 0.979E+02 -.450E+01   0.348E+01 -.318E+02 -.605E+00   0.104E-03 0.274E-03 0.290E-04
   -.558E+01 -.663E+02 0.223E+01   0.195E+01 0.984E+02 -.242E+01   0.364E+01 -.321E+02 0.190E+00   -.727E-04 -.207E-03 -.401E-03
   -.884E+02 0.141E+02 0.519E+01   0.117E+03 0.393E+00 -.660E+01   -.286E+02 -.145E+02 0.141E+01   0.384E-03 -.274E-04 0.389E-03
   -.879E+02 0.124E+02 -.120E+02   0.117E+03 0.225E+01 0.137E+02   -.287E+02 -.147E+02 -.166E+01   -.269E-03 -.169E-03 0.236E-03
   -.837E+02 0.112E+02 0.146E+02   0.112E+03 0.384E+01 -.158E+02   -.282E+02 -.150E+02 0.122E+01   0.182E-04 0.744E-04 -.382E-03
   0.837E+02 -.112E+02 -.146E+02   -.112E+03 -.383E+01 0.158E+02   0.282E+02 0.150E+02 -.121E+01   0.394E-04 -.139E-03 0.352E-03
   0.880E+02 -.124E+02 0.120E+02   -.117E+03 -.224E+01 -.137E+02   0.287E+02 0.147E+02 0.166E+01   0.267E-03 0.624E-04 -.262E-03
   0.884E+02 -.141E+02 -.521E+01   -.117E+03 -.383E+00 0.662E+01   0.287E+02 0.145E+02 -.141E+01   -.400E-03 -.898E-04 -.342E-03
   0.354E+02 -.742E+02 -.106E+02   -.627E+02 0.907E+02 0.116E+02   0.273E+02 -.165E+02 -.980E+00   -.336E-04 -.260E-03 0.671E-04
   0.339E+02 -.828E+02 -.118E+02   -.610E+02 0.100E+03 0.133E+02   0.270E+02 -.176E+02 -.144E+01   0.101E-03 0.174E-03 -.289E-03
   0.308E+02 -.803E+02 0.945E+01   -.580E+02 0.974E+02 -.100E+02   0.271E+02 -.171E+02 0.590E+00   0.188E-03 -.988E-04 -.659E-03
   -.308E+02 0.803E+02 -.946E+01   0.580E+02 -.974E+02 0.101E+02   -.271E+02 0.171E+02 -.592E+00   -.973E-04 0.123E-03 0.639E-03
   -.339E+02 0.828E+02 0.118E+02   0.610E+02 -.100E+03 -.133E+02   -.270E+02 0.176E+02 0.144E+01   0.173E-04 -.148E-03 0.258E-03
   -.354E+02 0.742E+02 0.106E+02   0.627E+02 -.907E+02 -.116E+02   -.273E+02 0.165E+02 0.981E+00   0.147E-03 0.285E-03 -.358E-04
   0.456E+02 0.665E+02 -.450E+01   -.461E+02 -.983E+02 0.520E+01   0.524E+00 0.318E+02 -.696E+00   0.284E-03 -.366E-03 0.303E-03
   0.542E+02 0.705E+02 -.147E+02   -.558E+02 -.103E+03 0.165E+02   0.162E+01 0.321E+02 -.181E+01   0.833E-04 -.117E-03 0.231E-03
   0.548E+02 0.695E+02 0.848E+01   -.561E+02 -.102E+03 -.882E+01   0.130E+01 0.322E+02 0.338E+00   0.220E-03 -.639E-03 -.531E-03
   -.548E+02 -.695E+02 -.847E+01   0.561E+02 0.102E+03 0.881E+01   -.131E+01 -.322E+02 -.338E+00   -.290E-03 0.679E-03 0.513E-03
   -.542E+02 -.704E+02 0.147E+02   0.558E+02 0.103E+03 -.165E+02   -.162E+01 -.321E+02 0.181E+01   -.166E-03 0.193E-03 -.252E-03
   -.455E+02 -.665E+02 0.449E+01   0.461E+02 0.983E+02 -.519E+01   -.523E+00 -.318E+02 0.697E+00   -.374E-03 0.440E-03 -.253E-03
   0.212E+02 0.170E+01 -.462E+02   -.344E+02 -.269E+01 0.770E+02   0.132E+02 0.995E+00 -.308E+02   -.125E-03 0.177E-03 0.548E-03
   -.433E+00 -.820E-02 -.487E+02   0.511E+00 -.343E-01 0.813E+02   -.729E-01 0.387E-01 -.326E+02   0.954E-04 -.418E-04 0.129E-03
   -.137E+01 0.553E-01 0.361E+02   0.231E+01 0.106E+00 -.684E+02   -.940E+00 -.163E+00 0.323E+02   0.992E-04 0.110E-03 -.648E-03
   0.135E+01 -.487E-01 -.361E+02   -.229E+01 -.113E+00 0.684E+02   0.938E+00 0.164E+00 -.323E+02   -.111E-03 -.107E-03 0.646E-03
   0.447E+00 0.506E-02 0.487E+02   -.530E+00 0.401E-01 -.813E+02   0.783E-01 -.414E-01 0.326E+02   -.102E-03 0.415E-04 -.167E-03
   -.213E+02 -.171E+01 0.462E+02   0.346E+02 0.271E+01 -.770E+02   -.132E+02 -.997E+00 0.308E+02   0.121E-03 -.186E-03 -.517E-03
   0.999E+02 0.495E+02 -.945E+01   -.979E+02 -.497E+02 0.967E+01   -.200E+01 0.250E+00 -.218E+00   0.123E-03 -.326E-03 0.507E-03
   0.111E+03 0.518E+02 -.253E+02   -.109E+03 -.528E+02 0.251E+02   -.190E+01 0.101E+01 0.131E+00   0.522E-04 -.103E-03 0.827E-03
   0.106E+03 0.477E+02 0.160E+02   -.104E+03 -.484E+02 -.160E+02   -.198E+01 0.687E+00 -.680E-01   0.238E-03 -.667E-04 -.862E-03
   -.106E+03 -.477E+02 -.161E+02   0.104E+03 0.484E+02 0.160E+02   0.198E+01 -.687E+00 0.688E-01   -.361E-03 0.178E-03 0.895E-03
   -.111E+03 -.518E+02 0.253E+02   0.109E+03 0.528E+02 -.251E+02   0.190E+01 -.101E+01 -.131E+00   -.187E-03 0.195E-03 -.845E-03
   -.999E+02 -.495E+02 0.945E+01   0.979E+02 0.497E+02 -.967E+01   0.200E+01 -.248E+00 0.218E+00   -.225E-03 0.402E-03 -.397E-03
   -.885E+02 0.690E+02 -.115E+02   0.880E+02 -.669E+02 0.114E+02   0.523E+00 -.210E+01 0.106E+00   -.471E-03 0.115E-03 0.785E-04
   -.980E+02 0.710E+02 -.250E+02   0.980E+02 -.688E+02 0.248E+02   0.270E-01 -.216E+01 0.178E+00   0.556E-04 0.108E-03 -.284E-03
   -.987E+02 0.666E+02 0.187E+02   0.983E+02 -.646E+02 -.187E+02   0.461E+00 -.199E+01 -.757E-01   -.334E-03 0.385E-03 -.219E-02
   0.987E+02 -.666E+02 -.187E+02   -.983E+02 0.647E+02 0.187E+02   -.462E+00 0.199E+01 0.760E-01   0.260E-03 -.460E-03 0.211E-02
   0.980E+02 -.710E+02 0.250E+02   -.980E+02 0.688E+02 -.248E+02   -.269E-01 0.216E+01 -.178E+00   -.781E-04 -.258E-03 0.200E-03
   0.885E+02 -.690E+02 0.115E+02   -.880E+02 0.669E+02 -.114E+02   -.524E+00 0.210E+01 -.108E+00   0.441E-03 -.255E-03 -.932E-05
   -.915E+01 -.110E+03 -.837E+01   0.777E+01 0.109E+03 0.879E+01   0.139E+01 0.152E+01 -.431E+00   0.214E-03 0.188E-03 0.286E-03
   -.988E+01 -.122E+03 -.251E+02   0.804E+01 0.120E+03 0.249E+02   0.183E+01 0.115E+01 0.171E+00   0.623E-03 0.202E-03 0.303E-03
   -.121E+02 -.116E+03 0.178E+02   0.106E+02 0.115E+03 -.176E+02   0.154E+01 0.135E+01 -.134E+00   0.725E-03 0.157E-03 -.597E-03
   0.121E+02 0.116E+03 -.178E+02   -.106E+02 -.115E+03 0.176E+02   -.154E+01 -.135E+01 0.134E+00   -.612E-03 -.137E-03 0.535E-03
   0.990E+01 0.122E+03 0.251E+02   -.806E+01 -.121E+03 -.249E+02   -.183E+01 -.115E+01 -.171E+00   -.510E-03 -.147E-03 -.354E-03
   0.915E+01 0.110E+03 0.836E+01   -.776E+01 -.109E+03 -.879E+01   -.139E+01 -.152E+01 0.432E+00   -.652E-04 -.928E-04 -.255E-03
   0.102E+00 -.318E+01 -.686E+02   -.106E+00 0.316E+01 0.687E+02   -.178E-02 0.195E-01 -.538E-01   0.342E-03 0.919E-03 0.444E-03
   0.259E+01 -.612E+00 -.312E+02   -.253E+01 0.546E+00 0.317E+02   -.680E-01 0.648E-01 -.483E+00   0.373E-03 0.457E-03 -.991E-04
   -.510E+01 -.573E+01 -.497E+02   0.498E+01 0.573E+01 0.499E+02   0.124E+00 -.448E-02 -.203E+00   0.782E-03 0.947E-03 0.116E-03
   -.257E+01 0.620E+00 0.312E+02   0.250E+01 -.553E+00 -.317E+02   0.674E-01 -.652E-01 0.483E+00   -.376E-03 -.439E-03 0.278E-05
   -.102E+00 0.319E+01 0.686E+02   0.106E+00 -.317E+01 -.687E+02   0.172E-02 -.191E-01 0.534E-01   -.315E-03 -.956E-03 -.367E-03
   0.508E+01 0.572E+01 0.497E+02   -.496E+01 -.573E+01 -.499E+02   -.123E+00 0.460E-02 0.203E+00   -.784E-03 -.939E-03 0.302E-04
   -.873E+01 -.620E+01 -.585E+02   0.849E+01 0.607E+01 0.589E+02   0.238E+00 0.135E+00 -.355E+00   0.206E-03 -.172E-03 0.111E-02
   0.268E+01 0.235E+00 -.495E+02   -.264E+01 -.222E+00 0.494E+02   -.441E-01 -.825E-02 0.374E-01   0.380E-03 0.399E-03 0.239E-03
   0.289E+01 0.829E+00 -.442E+02   -.284E+01 -.957E+00 0.444E+02   -.475E-01 0.118E+00 -.142E+00   -.179E-03 -.245E-04 -.965E-03
   -.290E+01 -.817E+00 0.442E+02   0.286E+01 0.945E+00 -.444E+02   0.482E-01 -.118E+00 0.142E+00   0.200E-03 0.865E-05 0.847E-03
   -.269E+01 -.218E+00 0.495E+02   0.265E+01 0.205E+00 -.494E+02   0.444E-01 0.796E-02 -.372E-01   -.381E-03 -.436E-03 -.305E-03
   0.876E+01 0.621E+01 0.585E+02   -.851E+01 -.608E+01 -.589E+02   -.239E+00 -.135E+00 0.355E+00   -.222E-03 0.139E-03 -.105E-02
   0.797E+01 0.400E+02 0.265E-01   -.884E+01 -.394E+02 0.514E-01   0.875E+00 -.600E+00 -.777E-01   0.519E-03 0.197E-03 -.642E-03
   0.872E+01 0.399E+02 -.714E+01   -.981E+01 -.391E+02 0.700E+01   0.108E+01 -.839E+00 0.146E+00   -.193E-03 -.556E-03 -.602E-03
   0.109E+02 0.403E+02 0.849E+01   -.120E+02 -.396E+02 -.838E+01   0.110E+01 -.628E+00 -.118E+00   0.267E-03 -.143E-04 -.968E-03
   -.109E+02 -.403E+02 -.849E+01   0.120E+02 0.396E+02 0.838E+01   -.110E+01 0.631E+00 0.118E+00   -.214E-03 -.310E-04 0.958E-03
   -.873E+01 -.400E+02 0.714E+01   0.981E+01 0.391E+02 -.700E+01   -.108E+01 0.840E+00 -.146E+00   0.183E-03 0.454E-03 0.622E-03
   -.797E+01 -.400E+02 -.344E-01   0.884E+01 0.394E+02 -.443E-01   -.875E+00 0.602E+00 0.788E-01   -.516E-03 -.303E-03 0.706E-03
   -.378E+02 -.107E+02 -.520E+01   0.378E+02 0.942E+01 0.506E+01   -.118E-01 0.131E+01 0.137E+00   -.424E-04 -.208E-03 0.603E-03
   -.399E+02 -.117E+02 -.697E+01   0.397E+02 0.104E+02 0.682E+01   0.184E+00 0.136E+01 0.146E+00   -.620E-04 -.113E-03 0.273E-03
   -.414E+02 -.137E+02 0.868E+01   0.414E+02 0.125E+02 -.861E+01   0.418E-01 0.119E+01 -.683E-01   0.148E-03 0.122E-03 -.103E-02
   0.414E+02 0.137E+02 -.868E+01   -.414E+02 -.125E+02 0.860E+01   -.414E-01 -.119E+01 0.675E-01   -.125E-03 -.124E-03 0.102E-02
   0.399E+02 0.117E+02 0.697E+01   -.397E+02 -.104E+02 -.682E+01   -.187E+00 -.136E+01 -.144E+00   0.196E-03 0.164E-03 -.272E-03
   0.378E+02 0.107E+02 0.520E+01   -.378E+02 -.943E+01 -.507E+01   0.103E-01 -.131E+01 -.137E+00   0.146E-03 0.232E-03 -.547E-03
   0.298E+02 -.290E+02 -.389E+01   -.286E+02 0.297E+02 0.376E+01   -.116E+01 -.642E+00 0.123E+00   -.985E-03 -.122E-03 0.657E-03
   0.304E+02 -.281E+02 -.782E+01   -.291E+02 0.287E+02 0.766E+01   -.131E+01 -.541E+00 0.168E+00   -.238E-03 -.144E-03 0.981E-03
   0.311E+02 -.297E+02 0.924E+01   -.301E+02 0.302E+02 -.915E+01   -.996E+00 -.484E+00 -.854E-01   -.656E-03 -.528E-03 -.233E-03
   -.311E+02 0.297E+02 -.923E+01   0.301E+02 -.302E+02 0.914E+01   0.998E+00 0.483E+00 0.856E-01   0.630E-03 0.559E-03 0.221E-03
   -.304E+02 0.281E+02 0.783E+01   0.291E+02 -.287E+02 -.766E+01   0.131E+01 0.541E+00 -.167E+00   0.158E-03 0.221E-03 -.102E-02
   -.298E+02 0.290E+02 0.388E+01   0.286E+02 -.297E+02 -.376E+01   0.117E+01 0.642E+00 -.123E+00   0.884E-03 0.180E-03 -.675E-03
   -.141E+01 -.203E+00 0.721E+02   0.163E+01 0.235E+00 -.800E+02   -.224E+00 -.307E-01 0.784E+01   -.435E-04 -.120E-05 0.152E-03
   0.660E-01 0.892E-01 -.707E+02   -.525E-01 -.946E-01 0.785E+02   -.178E-01 0.637E-02 -.789E+01   -.126E-04 0.155E-04 -.671E-04
   0.215E+02 0.103E+01 -.651E+02   -.246E+02 -.128E+01 0.722E+02   0.315E+01 0.241E+00 -.713E+01   0.166E-04 -.129E-04 -.972E-04
   -.214E+02 -.103E+01 0.651E+02   0.245E+02 0.128E+01 -.722E+02   -.314E+01 -.240E+00 0.713E+01   -.189E-04 0.934E-05 0.102E-03
   -.730E-01 -.847E-01 0.707E+02   0.604E-01 0.896E-01 -.785E+02   0.166E-01 -.576E-02 0.789E+01   0.976E-05 -.159E-04 0.512E-04
   0.141E+01 0.203E+00 -.721E+02   -.164E+01 -.235E+00 0.800E+02   0.224E+00 0.307E-01 -.784E+01   0.422E-04 0.238E-05 -.141E-03
 -----------------------------------------------------------------------------------------------
   0.327E-01 -.217E-02 0.181E-01   0.445E-12 0.354E-13 -.270E-12   -.318E-01 0.264E-02 -.192E-01   0.121E-03 -.265E-04 0.242E-04
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      2.81394      0.68713      0.50626        -0.008321      0.005812     -0.007152
      2.94892      0.74593      7.35858        -0.006976     -0.003732      0.003188
      2.80767      0.66483     14.32526        -0.000914      0.001944      0.004290
      1.96976      7.60755      6.40942         0.001096     -0.002521     -0.004097
      1.82860      7.52645     13.37595         0.007139      0.003880     -0.003305
      1.96373      7.58544     20.22825         0.008587     -0.006297      0.007178
      7.50112      2.15312      0.45641         0.003644      0.007762     -0.004481
      7.44052      2.17846      7.36504        -0.003120      0.008535      0.000281
      7.55268      2.12913     14.31160        -0.003112      0.005585     -0.006780
     -2.77511      6.14334      6.42295         0.003061     -0.005089      0.007242
     -2.66297      6.09405     13.36948         0.003084     -0.008997     -0.000438
     -2.72367      6.11934     20.27816        -0.003608     -0.007802      0.004651
      3.95182      5.40502      0.44783         0.004713     -0.003138      0.005301
      3.94684      5.34449      7.35873         0.005203     -0.000370     -0.002781
      3.94336      5.44822     14.29418         0.003411     -0.000637      0.005163
      0.83419      2.82425      6.44037        -0.003630      0.000523     -0.005329
      0.83075      2.92792     13.37583        -0.005168      0.000118      0.002634
      0.82558      2.86735     20.28671        -0.005016      0.002951     -0.004828
      1.86081      7.55032      3.90556         0.002305     -0.002820     -0.006029
      1.97668      7.61796     10.88091        -0.011668     -0.006535     -0.001138
      1.84703      7.54048     17.72694        -0.000052      0.000731     -0.001172
      2.93035      0.73187      3.00760         0.000631     -0.001010      0.000127
      2.80076      0.65441      9.85360         0.011717      0.006603      0.001184
      2.91686      0.72207     16.82914        -0.002679      0.002559      0.005904
     -2.68582      6.12202      3.92537        -0.003101     -0.004091      0.001454
     -2.78646      6.17467     10.87162        -0.007214      0.000929     -0.003830
     -2.77855      6.18166     17.77417        -0.000186     -0.003187      0.002266
      7.55599      2.09092      2.96043        -0.000035      0.003292     -0.002422
      7.56407      2.09778      9.86289         0.006905     -0.001235      0.003880
      7.46343      2.15040     16.80915         0.003613      0.004109     -0.001351
      0.82799      2.88496      3.93945        -0.005804      0.000928      0.005060
      0.82786      2.74805     10.87980        -0.005322     -0.005545      0.007451
      0.83636      2.77361     17.78342        -0.001228      0.000614      0.014014
      3.94114      5.49872      2.95115         0.000833     -0.000931     -0.014406
      3.94973      5.52437      9.85475         0.005003      0.005246     -0.007592
      3.94956      5.38734     16.79508         0.005257     -0.000529     -0.005289
     -0.85453      4.03189      1.73868         0.008077      0.001764     -0.003088
     -0.84064      4.02218      8.63311         0.001818      0.000929     -0.002358
     -0.84868      4.03838     15.57876         0.002076      0.000095     -0.002237
      5.62633      4.23405      5.15580        -0.001802      0.000170      0.002283
      5.61822      4.25027     12.10146        -0.001293     -0.000498      0.001921
      5.63198      4.24056     18.99581        -0.007190     -0.000464      0.003362
      1.70674      5.51145      1.70208        -0.008043     -0.005994      0.000301
      1.71251      5.53859      8.62269        -0.001629      0.000282     -0.001663
      1.70736      5.50677     15.54685        -0.003419     -0.000026     -0.002682
      3.07019      2.76561      5.18768         0.002620      0.000238      0.002787
      3.06509      2.73380     12.11184         0.000428      0.000244      0.001983
      3.07075      2.76109     19.03250         0.006705      0.006220     -0.000097
     -0.87958      6.98608      1.73775        -0.001021     -0.003227      0.001829
     -0.87209      6.98404      8.61476        -0.000192      0.001019      0.001028
     -0.85442      6.99549     15.56003        -0.005001     -0.002945      0.008864
      5.63207      1.27696      5.17453         0.004968      0.001744     -0.008803
      5.64965      1.28838     12.11983         0.000304     -0.001053     -0.001191
      5.65708      1.28638     18.99679         0.001427      0.001975     -0.002194
      5.03136      1.01104      1.66749        -0.004781      0.003801      0.000912
      5.03201      1.01508      8.71871         0.005078      0.004736     -0.004894
      5.01335      1.04177     15.49802        -0.009778      0.000133     -0.000784
     -0.23584      7.23073      5.23649         0.009143     -0.000879      0.000769
     -0.25450      7.25736     12.01591        -0.005249     -0.004703      0.004597
     -0.25382      7.26139     19.06720         0.004077     -0.004051     -0.000716
      6.14583      3.80649      1.76842        -0.005126     -0.008136      0.006444
      6.15157      3.84845      8.71308         0.001732     -0.002949      0.003960
      6.14609      3.84187     15.51890        -0.003077      0.000295      0.003461
     -1.36845      4.43062      5.21571         0.002926     -0.000069     -0.003562
     -1.37402      4.42403     12.02145        -0.000890      0.002255     -0.003807
     -1.36838      4.46604     18.96607         0.005183      0.008002     -0.006500
      3.17820      3.41297      1.75641        -0.010749     -0.008738      0.002027
      3.14489      3.40846      8.72756        -0.000609      0.004565     -0.000396
      3.15325      3.39018     15.51822        -0.001989     -0.002124     -0.003992
      1.62434      4.88220      5.21626         0.001474      0.002504      0.003750
      1.63267      4.86395     12.00704         0.000554     -0.004643      0.000130
      1.59913      4.85941     18.97812         0.010710      0.009589     -0.001681
      0.05723      0.00376      1.60863        -0.010375      0.002746      0.004807
      0.00071      0.00285      8.26592         0.005097     -0.003764     -0.001495
     -4.79105      8.26774     15.79539        -0.000218     -0.001848      0.006609
      0.01636      0.00468      4.93918         0.000409      0.001780     -0.005143
     -4.77537      8.26960     12.46861        -0.005077      0.003764      0.000670
     -0.05603     -0.00382     19.12601         0.010912     -0.002635     -0.006386
      1.20750      2.13674      1.77867         0.006089     -0.002441     -0.000409
      1.18808      2.04212      8.65056        -0.002569      0.003214      0.002448
      1.18432      2.07041     15.54814         0.002539      0.006450     -0.002381
      3.59318      6.20198      5.18640        -0.002395     -0.006453      0.002543
      3.58943      6.23033     12.08397         0.002731     -0.003314     -0.002422
      3.56995      6.13539     18.95581        -0.005937      0.002207      0.000517
      7.19031     -0.00942      1.72049        -0.007680     -0.002970      0.012022
      7.19293      0.00244      8.64570         0.003115     -0.000285     -0.000044
      7.14201      0.00456     15.53872         0.001386     -0.003348     -0.010314
      2.41159     -0.00452      5.19583        -0.001501      0.003571      0.010165
     -2.41545      8.27002     12.08887        -0.002746      0.000300     -0.000048
      2.36310      0.00939     19.01426         0.007774      0.003393     -0.012119
     -3.56078      6.15111      1.76351         0.006243      0.001290     -0.003082
      5.95524      6.22789      8.64478        -0.004140     -0.002482      0.002606
     -3.57958      6.20399     15.53769        -0.004628      0.001080      0.000727
     -1.19504      2.06847      5.19687         0.004385     -0.001107     -0.000859
     -1.17767      2.04461     12.08978         0.003924      0.002264     -0.002547
     -1.21395      2.12142     18.97101        -0.006422     -0.001075      0.003208
      0.00118      5.49911      6.92753        -0.005238     -0.006182      0.002669
      0.00088      5.50867     13.81183        -0.001568     -0.001206      0.001723
     -0.02077      5.50102      0.01200         0.001659      0.004202     -0.003208
      4.77672      2.76377      6.92274         0.001519      0.001231     -0.002017
      4.77646      2.77340     13.80704         0.005150      0.005967     -0.002755
      4.79818      2.77135     20.72257        -0.001631     -0.004113      0.003325
      4.76056      2.70709      3.47051        -0.002560      0.001989      0.009042
      4.78323      2.75162     10.40379        -0.004112      0.004987      0.001271
      4.77088      2.74559     17.27340        -0.000169     -0.010738      0.000155
      0.00659      5.52680      3.46117         0.000134      0.010770     -0.000284
     -0.00562      5.52087     10.33077         0.004070     -0.005047     -0.001125
      0.01698      5.56543     17.26405         0.002526     -0.002038     -0.009062
      3.66912      0.24628      1.72732         0.005205      0.010855     -0.000453
      3.67530      0.24542      8.63652        -0.006513      0.001534      0.000536
      3.66540      0.25155     15.55228         0.008133      0.004293     -0.002716
      1.11214      8.02085      5.18234        -0.007348     -0.001336      0.002377
      1.10221      8.02699     12.09803         0.006856     -0.000889     -0.000057
      1.10839      8.02614     19.00724        -0.005390     -0.008783      0.000835
      7.50739      3.03934      1.73117         0.002474     -0.001329      0.003678
      7.49732      3.05769      8.64340        -0.000381      0.004440     -0.001841
      7.50029      3.06301     15.55202         0.003139      0.001051      0.005648
     -2.72266      5.20947      5.18254        -0.003808     -0.002432     -0.006217
     -2.71973      5.21478     12.09112        -0.001046     -0.004083      0.002920
     -2.72993      5.23318     19.00336        -0.003414     -0.000129     -0.003616
      3.16151      4.97568      1.71374         0.000835      0.004334     -0.001727
      3.15559      4.96857      8.64080        -0.004992     -0.000879     -0.000112
      3.15215      4.95208     15.53551        -0.001511      0.001475      0.001383
      1.62536      3.32030      5.19899         0.003743     -0.002033     -0.000692
      1.62198      3.30382     12.09374         0.006034      0.001279      0.000661
      1.61588      3.29672     19.02084         0.001736     -0.005227      0.000815
      0.04463      0.00873      3.95948         0.001407      0.001584      0.003521
     -4.77303      8.26862     13.44673        -0.004339      0.000987     -0.000674
      9.10477     -0.03358     20.02172        -0.004224     -0.004130      0.003773
      0.44703      0.03342      0.71219         0.003559      0.004021     -0.002220
     -0.00149      0.00375      7.28778         0.004021     -0.000899      0.001643
     -4.81940      8.26370     16.77512        -0.001380     -0.001582     -0.004883
 -----------------------------------------------------------------------------------
    total drift:                                0.001098      0.000444     -0.001012


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -934.62958747 eV

  energy  without entropy=     -934.62958747  energy(sigma->0) =     -934.62958747
 
 d Force = 0.2181277E-03[ 0.148E-03, 0.288E-03]  d Energy = 0.2211002E-03-0.297E-05
 d Force = 0.7584160E-01[ 0.760E-01, 0.757E-01]  d Ewald  = 0.7583715E-01 0.444E-05


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.04: real time    0.04


--------------------------------------------------------------------------------------------------------


 stress matrix after NEB project (eV)
    -46.71977      0.52585      0.35615
      0.52585    -43.92834     -0.28763
      0.35615     -0.28763    -45.87036
  FORCES: max atom, RMS     0.014792    0.007774
  FORCE total and by dimension    0.089312    0.014406
  Stress total and by dimension   78.851111   46.719771


--------------------------------------------------------------------------------------------------------


    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   :      61333.00 KBytes
  max/ min on nodes  :       5745.87       4786.87

    ORTHCH:  cpu time    0.24: real time    0.24
     LOOP+:  cpu time   10.65: real time   10.70


----------------------------------------- Iteration   71(   1)  ---------------------------------------


    POTLOK:  cpu time    0.03: real time    0.03
    SETDIJ:  cpu time    0.01: real time    0.01
     EDDAV:  cpu time    1.74: real time    1.75
       DOS:  cpu time    0.00: real time    0.00
    CHARGE:  cpu time    0.05: real time    0.05
    MIXING:  cpu time    0.00: real time    0.00
    --------------------------------------------
      LOOP:  cpu time    1.83: real time    1.83

 eigenvalue-minimisations  :  4176
 total energy-change (2. order) : 0.1477203E-02  (-0.7438844E-01)
 number of electron     863.9999994 magnetization 
 augmentation part      122.8605662 magnetization 

 Broyden mixing:
  rms(total) = 0.18578E-01    rms(broyden)= 0.18495E-01
  rms(prec ) = 0.18895E-01
  weight for this iteration     100.00

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      3158.96111844
  Ewald energy   TEWEN  =    -49543.20383624
  -Hartree energ DENC   =    -17288.44714882
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      3631.59030888
  PAW double counting   =    101752.93416627  -101749.18466977
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -8039.96433279
  atomic energy  EATOM  =     67142.68628395
  ---------------------------------------------------
  free energy    TOTEN  =      -934.62811008 eV

  energy without entropy =     -934.62811008  energy(sigma->0) =     -934.62811008


--------------------------------------------------------------------------------------------------------




----------------------------------------- Iteration   71(   2)  ---------------------------------------


    POTLOK:  cpu time    0.03: real time    0.03
    SETDIJ:  cpu time    0.01: real time    0.01
    EDDIAG:  cpu time    0.34: real time    0.34
  RMM-DIIS:  cpu time    0.73: real time    0.73
    ORTHCH:  cpu time    0.12: real time    0.12
       DOS:  cpu time    0.00: real time    0.00
    CHARGE:  cpu time    0.04: real time    0.05
    MIXING:  cpu time    0.00: real time    0.00
    --------------------------------------------
      LOOP:  cpu time    1.27: real time    1.28

 eigenvalue-minimisations  :  4176
 total energy-change (2. order) :-0.1678635E-02  (-0.1905526E-02)
 number of electron     863.9999994 magnetization 
 augmentation part      122.8605780 magnetization 

 Broyden mixing:
  rms(total) = 0.69485E-02    rms(broyden)= 0.69183E-02
  rms(prec ) = 0.73258E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.9575
  0.9575

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      3158.96111844
  Ewald energy   TEWEN  =    -49543.20383624
  -Hartree energ DENC   =    -17288.47019441
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      3631.59338468
  PAW double counting   =    101757.55316181  -101753.80406641
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -8039.94564053
  atomic energy  EATOM  =     67142.68628395
  ---------------------------------------------------
  free energy    TOTEN  =      -934.62978871 eV

  energy without entropy =     -934.62978871  energy(sigma->0) =     -934.62978871


--------------------------------------------------------------------------------------------------------




----------------------------------------- Iteration   71(   3)  ---------------------------------------


    POTLOK:  cpu time    0.03: real time    0.03
    SETDIJ:  cpu time    0.01: real time    0.01
    EDDIAG:  cpu time    0.34: real time    0.34
  RMM-DIIS:  cpu time    0.88: real time    0.89
    ORTHCH:  cpu time    0.12: real time    0.12
       DOS:  cpu time    0.00: real time    0.00
    CHARGE:  cpu time    0.04: real time    0.05
    MIXING:  cpu time    0.00: real time    0.00
    --------------------------------------------
      LOOP:  cpu time    1.43: real time    1.44

 eigenvalue-minimisations  :  5067
 total energy-change (2. order) : 0.1316751E-03  (-0.6221019E-04)
 number of electron     863.9999994 magnetization 
 augmentation part      122.8606870 magnetization 

 Broyden mixing:
  rms(total) = 0.44531E-02    rms(broyden)= 0.44489E-02
  rms(prec ) = 0.47175E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.6512
  1.0625  2.2399

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      3158.96111844
  Ewald energy   TEWEN  =    -49543.20383624
  -Hartree energ DENC   =    -17288.46485386
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      3631.59380931
  PAW double counting   =    101758.34783662  -101754.59970359
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -8039.95031166
  atomic energy  EATOM  =     67142.68628395
  ---------------------------------------------------
  free energy    TOTEN  =      -934.62965704 eV

  energy without entropy =     -934.62965704  energy(sigma->0) =     -934.62965704


--------------------------------------------------------------------------------------------------------




----------------------------------------- Iteration   71(   4)  ---------------------------------------


    POTLOK:  cpu time    0.03: real time    0.03
    SETDIJ:  cpu time    0.01: real time    0.01
    EDDIAG:  cpu time    0.34: real time    0.34
  RMM-DIIS:  cpu time    0.78: real time    0.78
    ORTHCH:  cpu time    0.12: real time    0.12
       DOS:  cpu time    0.00: real time    0.00
    CHARGE:  cpu time    0.05: real time    0.05
    MIXING:  cpu time    0.00: real time    0.00
    --------------------------------------------
      LOOP:  cpu time    1.32: real time    1.33

 eigenvalue-minimisations  :  4418
 total energy-change (2. order) : 0.3699193E-04  (-0.3458883E-04)
 number of electron     863.9999994 magnetization 
 augmentation part      122.8607938 magnetization 

 Broyden mixing:
  rms(total) = 0.14042E-02    rms(broyden)= 0.14023E-02
  rms(prec ) = 0.14861E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.3105
  2.2275  1.0123  0.6918

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      3158.96111844
  Ewald energy   TEWEN  =    -49543.20383624
  -Hartree energ DENC   =    -17288.45877644
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      3631.59445986
  PAW double counting   =    101759.44853253  -101755.70231127
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -8039.95509088
  atomic energy  EATOM  =     67142.68628395
  ---------------------------------------------------
  free energy    TOTEN  =      -934.62962005 eV

  energy without entropy =     -934.62962005  energy(sigma->0) =     -934.62962005


--------------------------------------------------------------------------------------------------------




----------------------------------------- Iteration   71(   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    1.09: real time    1.09
    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    1.63: real time    1.64

 eigenvalue-minimisations  :  6084
 total energy-change (2. order) : 0.5186128E-05  (-0.2632668E-05)
 number of electron     863.9999994 magnetization 
 augmentation part      122.8607916 magnetization 

 Broyden mixing:
  rms(total) = 0.90602E-03    rms(broyden)= 0.90587E-03
  rms(prec ) = 0.95706E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.4536
  2.1152  0.8789  1.5798  1.2404

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      3158.96111844
  Ewald energy   TEWEN  =    -49543.20383624
  -Hartree energ DENC   =    -17288.45909320
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      3631.59442259
  PAW double counting   =    101759.51241457  -101755.76624066
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -8039.95468430
  atomic energy  EATOM  =     67142.68628395
  ---------------------------------------------------
  free energy    TOTEN  =      -934.62961486 eV

  energy without entropy =     -934.62961486  energy(sigma->0) =     -934.62961486


--------------------------------------------------------------------------------------------------------




----------------------------------------- Iteration   71(   6)  ---------------------------------------


    POTLOK:  cpu time    0.03: real time    0.03
    SETDIJ:  cpu time    0.01: real time    0.01
    EDDIAG:  cpu time    0.34: real time    0.34
  RMM-DIIS:  cpu time    0.91: real time    0.91
    ORTHCH:  cpu time    0.12: real time    0.12
       DOS:  cpu time    0.00: real time    0.00
    CHARGE:  cpu time    0.04: real time    0.05
    MIXING:  cpu time    0.00: real time    0.00
    --------------------------------------------
      LOOP:  cpu time    1.45: real time    1.46

 eigenvalue-minimisations  :  5082
 total energy-change (2. order) :-0.3185560E-06  (-0.2904323E-05)
 number of electron     863.9999994 magnetization 
 augmentation part      122.8607382 magnetization 

 Broyden mixing:
  rms(total) = 0.50215E-03    rms(broyden)= 0.50157E-03
  rms(prec ) = 0.53933E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.3775
  2.3412  1.1292  1.1292  1.1440  1.1440

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      3158.96111844
  Ewald energy   TEWEN  =    -49543.20383624
  -Hartree energ DENC   =    -17288.46061045
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      3631.59436515
  PAW double counting   =    101759.61852801  -101755.87232738
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -8039.95313665
  atomic energy  EATOM  =     67142.68628395
  ---------------------------------------------------
  free energy    TOTEN  =      -934.62961518 eV

  energy without entropy =     -934.62961518  energy(sigma->0) =     -934.62961518


--------------------------------------------------------------------------------------------------------




----------------------------------------- Iteration   71(   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    0.74: real time    0.75
    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    1.25

 eigenvalue-minimisations  :  4003
 total energy-change (2. order) : 0.4952890E-06  (-0.6451510E-06)
 number of electron     863.9999994 magnetization 
 augmentation part      122.8607382 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      3158.96111844
  Ewald energy   TEWEN  =    -49543.20383624
  -Hartree energ DENC   =    -17288.45947792
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      3631.59432866
  PAW double counting   =    101759.60829654  -101755.86211567
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -8039.95421244
  atomic energy  EATOM  =     67142.68628395
  ---------------------------------------------------
  free energy    TOTEN  =      -934.62961468 eV

  energy without entropy =     -934.62961468  energy(sigma->0) =     -934.62961468


--------------------------------------------------------------------------------------------------------




 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 -71.5088       2 -71.4686       3 -71.4849       4 -71.4862       5 -71.4694
       6 -71.5097       7 -71.5100       8 -71.4663       9 -71.4887      10 -71.4895
      11 -71.4670      12 -71.5112      13 -71.4967      14 -71.4570      15 -71.5068
      16 -71.5080      17 -71.4578      18 -71.4977      19 -71.4653      20 -71.4908
      21 -71.5035      22 -71.5029      23 -71.4898      24 -71.4637      25 -71.4913
      26 -71.4896      27 -71.5376      28 -71.5367      29 -71.4888      30 -71.4898
      31 -71.5100      32 -71.4843      33 -71.5123      34 -71.5116      35 -71.4834
      36 -71.5086      37 -71.7564      38 -71.7322      39 -71.6920      40 -71.6889
      41 -71.7296      42 -71.7535      43 -71.7352      44 -71.7266      45 -71.7048
      46 -71.7019      47 -71.7242      48 -71.7322      49 -71.7113      50 -71.7350
      51 -71.7080      52 -71.7050      53 -71.7327      54 -71.7085      55 -71.6943
      56 -71.6956      57 -71.6957      58 -71.6975      59 -71.6966      60 -71.6957
      61 -71.7529      62 -71.6972      63 -71.6934      64 -71.6955      65 -71.6983
      66 -71.7545      67 -71.7311      68 -71.6890      69 -71.6969      70 -71.6987
      71 -71.6903      72 -71.7327      73 -71.3146      74 -71.0891      75 -71.1491
      76 -71.1493      77 -71.0892      78 -71.3153      79 -44.6575      80 -44.5845
      81 -44.6199      82 -44.6199      83 -44.5844      84 -44.6576      85 -44.7058
      86 -44.5983      87 -44.6051      88 -44.6050      89 -44.5982      90 -44.7058
      91 -44.6134      92 -44.5940      93 -44.6366      94 -44.6366      95 -44.5939
      96 -44.6133      97 -44.7958      98 -44.9521      99 -44.8822     100 -44.9501
     101 -44.7933     102 -44.8798     103 -44.8364     104 -44.8641     105 -44.9022
     106 -44.9051     107 -44.8661     108 -44.8387     109 -86.5557     110 -86.5434
     111 -86.5354     112 -86.5358     113 -86.5435     114 -86.5556     115 -86.5827
     116 -86.5420     117 -86.5355     118 -86.5357     119 -86.5420     120 -86.5830
     121 -86.5645     122 -86.5375     123 -86.5464     124 -86.5467     125 -86.5376
     126 -86.5644     127 -35.7963     128 -35.7668     129 -36.2108     130 -36.2085
     131 -35.7664     132 -35.7951
 
 
 
 E-fermi :   2.0543     XC(G=0): -10.0062     alpha+bet :-11.5698


 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -36.0588      2.00000
      2     -36.0568      2.00000
      3     -36.0200      2.00000
      4     -36.0172      2.00000
      5     -35.9969      2.00000
      6     -35.9945      2.00000
      7     -35.9875      2.00000
      8     -35.9854      2.00000
      9     -35.9563      2.00000
     10     -35.9540      2.00000
     11     -35.9181      2.00000
     12     -35.9155      2.00000
     13     -35.8247      2.00000
     14     -35.8246      2.00000
     15     -35.7856      2.00000
     16     -35.7855      2.00000
     17     -35.7592      2.00000
     18     -35.7592      2.00000
     19     -35.7441      2.00000
     20     -35.7440      2.00000
     21     -35.7423      2.00000
     22     -35.7422      2.00000
     23     -35.7301      2.00000
     24     -35.7300      2.00000
     25     -35.7221      2.00000
     26     -35.7210      2.00000
     27     -35.7170      2.00000
     28     -35.7164      2.00000
     29     -35.7085      2.00000
     30     -35.7080      2.00000
     31     -18.3208      2.00000
     32     -18.3011      2.00000
     33     -18.2953      2.00000
     34     -18.2846      2.00000
     35     -18.2705      2.00000
     36     -18.2583      2.00000
     37     -18.2561      2.00000
     38     -18.2471      2.00000
     39     -18.2454      2.00000
     40     -18.2235      2.00000
     41     -18.2206      2.00000
     42     -18.1717      2.00000
     43     -18.1683      2.00000
     44     -18.1564      2.00000
     45     -18.1504      2.00000
     46     -18.1502      2.00000
     47     -18.0732      2.00000
     48     -18.0629      2.00000
     49     -17.5644      2.00000
     50     -17.4515      2.00000
     51     -17.4441      2.00000
     52     -17.3011      2.00000
     53     -17.2946      2.00000
     54     -17.2736      2.00000
     55     -17.2453      2.00000
     56     -17.2423      2.00000
     57     -17.2350      2.00000
     58     -17.2347      2.00000
     59     -17.2294      2.00000
     60     -17.2282      2.00000
     61     -17.2110      2.00000
     62     -17.1850      2.00000
     63     -17.1839      2.00000
     64     -17.1807      2.00000
     65     -17.1802      2.00000
     66     -17.1744      2.00000
     67     -17.1607      2.00000
     68     -17.1478      2.00000
     69     -17.1313      2.00000
     70     -17.1129      2.00000
     71     -17.1084      2.00000
     72     -17.1048      2.00000
     73     -17.0881      2.00000
     74     -17.0858      2.00000
     75     -17.0816      2.00000
     76     -17.0779      2.00000
     77     -17.0761      2.00000
     78     -17.0725      2.00000
     79     -17.0719      2.00000
     80     -17.0557      2.00000
     81     -17.0528      2.00000
     82     -17.0462      2.00000
     83     -17.0455      2.00000
     84     -17.0390      2.00000
     85     -17.0384      2.00000
     86     -17.0294      2.00000
     87     -17.0280      2.00000
     88     -17.0046      2.00000
     89     -16.9929      2.00000
     90     -16.9629      2.00000
     91     -16.9618      2.00000
     92     -16.9516      2.00000
     93     -16.9348      2.00000
     94     -16.9302      2.00000
     95     -16.9225      2.00000
     96     -16.9220      2.00000
     97     -16.9108      2.00000
     98     -16.8977      2.00000
     99     -16.8933      2.00000
    100     -16.8902      2.00000
    101     -16.8886      2.00000
    102     -16.8820      2.00000
    103     -16.8810      2.00000
    104     -16.8778      2.00000
    105     -16.8733      2.00000
    106     -16.8670      2.00000
    107     -16.8645      2.00000
    108     -16.8618      2.00000
    109     -16.8579      2.00000
    110     -16.8507      2.00000
    111     -16.8502      2.00000
    112     -16.8468      2.00000
    113     -16.8427      2.00000
    114     -16.8407      2.00000
    115     -16.8351      2.00000
    116     -16.8044      2.00000
    117     -16.8027      2.00000
    118     -16.7919      2.00000
    119     -16.7810      2.00000
    120     -16.7758      2.00000
    121     -16.7711      2.00000
    122     -16.7368      2.00000
    123     -16.7296      2.00000
    124     -16.6996      2.00000
    125     -16.6965      2.00000
    126     -16.6948      2.00000
    127     -16.6879      2.00000
    128     -16.6849      2.00000
    129     -16.6818      2.00000
    130     -16.6754      2.00000
    131     -16.6447      2.00000
    132     -16.6444      2.00000
    133     -16.6393      2.00000
    134     -16.6303      2.00000
    135     -16.6152      2.00000
    136     -16.6117      2.00000
    137     -16.5962      2.00000
    138     -16.5924      2.00000
    139     -15.5857      2.00000
    140     -15.4443      2.00000
    141     -15.4423      2.00000
    142     -15.4332      2.00000
    143     -15.4224      2.00000
    144     -15.3893      2.00000
    145     -15.3810      2.00000
    146     -15.3797      2.00000
    147     -15.3716      2.00000
    148     -15.3579      2.00000
    149     -15.3515      2.00000
    150     -15.3482      2.00000
    151     -15.3244      2.00000
    152     -15.3178      2.00000
    153     -15.3143      2.00000
    154     -15.3049      2.00000
    155     -15.2522      2.00000
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    157     -15.2388      2.00000
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    377       1.0929      2.00000
    378       1.1022      2.00000
    379       1.1392      2.00000
    380       1.1472      2.00000
    381       1.1509      2.00000
    382       1.1673      2.00000
    383       1.1785      2.00000
    384       1.1810      2.00000
    385       1.1874      2.00000
    386       1.2138      2.00000
    387       1.2279      2.00000
    388       1.2293      2.00000
    389       1.2411      2.00000
    390       1.2431      2.00000
    391       1.2563      2.00000
    392       1.2687      2.00000
    393       1.2942      2.00000
    394       1.2960      2.00000
    395       1.3099      2.00000
    396       1.3166      2.00000
    397       1.3320      2.00000
    398       1.3450      2.00000
    399       1.3485      2.00000
    400       1.3650      2.00000
    401       1.3755      2.00000
    402       1.3898      2.00000
    403       1.4069      2.00000
    404       1.4119      2.00000
    405       1.4350      2.00000
    406       1.4430      2.00000
    407       1.4725      2.00000
    408       1.4749      2.00000
    409       1.4832      2.00000
    410       1.4839      2.00000
    411       1.5067      2.00000
    412       1.5191      2.00000
    413       1.5475      2.00000
    414       1.5506      2.00000
    415       1.5550      2.00000
    416       1.5679      2.00000
    417       1.5702      2.00000
    418       1.5832      2.00000
    419       1.5976      2.00000
    420       1.6023      2.00000
    421       1.6122      2.00000
    422       1.6315      2.00000
    423       1.6371      2.00000
    424       1.6583      2.00000
    425       1.6658      2.00000
    426       1.7388      2.00000
    427       1.7694      2.00000
    428       1.7837      2.00000
    429       1.7964      2.00000
    430       1.7998      2.00000
    431       1.8065      2.00000
    432       1.8170      2.00000
    433       7.6500      0.00000
    434       8.1100      0.00000
    435       8.1511      0.00000
    436       8.1814      0.00000
    437       8.1900      0.00000
    438       8.4208      0.00000
    439       8.4401      0.00000
    440       8.4497      0.00000
    441       8.4670      0.00000
    442       8.4799      0.00000
    443       8.5207      0.00000
    444       8.5512      0.00000
    445       8.5525      0.00000
    446       8.6017      0.00000
    447       8.6305      0.00000
    448       8.6522      0.00000
    449       8.6627      0.00000
    450       8.7614      0.00000
    451       8.7733      0.00000
    452       8.7912      0.00000
    453       8.8255      0.00000
    454       8.8484      0.00000
    455       8.8700      0.00000
    456       8.8720      0.00000
    457       8.8933      0.00000
    458       8.9053      0.00000
    459       8.9221      0.00000
    460       8.9290      0.00000
    461       8.9408      0.00000
    462       8.9744      0.00000
    463       8.9775      0.00000
    464       8.9873      0.00000
    465       9.0258      0.00000
    466       9.0761      0.00000
    467       9.0774      0.00000
    468       9.0924      0.00000
    469       9.1268      0.00000
    470       9.1465      0.00000
    471       9.1467      0.00000
    472       9.1605      0.00000
    473       9.1629      0.00000
    474       9.1778      0.00000
    475       9.2163      0.00000
    476       9.2293      0.00000
    477       9.2335      0.00000
    478       9.2467      0.00000
    479       9.2590      0.00000
    480       9.2774      0.00000
    481       9.3028      0.00000
    482       9.3224      0.00000
    483       9.3257      0.00000
    484       9.3468      0.00000
    485       9.3555      0.00000
    486       9.3573      0.00000
    487       9.3669      0.00000
    488       9.3793      0.00000
    489       9.3902      0.00000
    490       9.4029      0.00000
    491       9.4081      0.00000
    492       9.4133      0.00000
    493       9.4329      0.00000
    494       9.4394      0.00000
    495       9.4426      0.00000
    496       9.4426      0.00000
    497       9.4608      0.00000
    498       9.4674      0.00000
    499       9.4788      0.00000
    500       9.4872      0.00000
    501       9.4877      0.00000
    502       9.4999      0.00000
    503       9.5143      0.00000
    504       9.5477      0.00000
    505       9.5567      0.00000
    506       9.5790      0.00000
    507       9.5839      0.00000
    508       9.6132      0.00000
    509       9.6405      0.00000
    510       9.6521      0.00000
    511       9.6722      0.00000
    512       9.6896      0.00000
    513       9.7065      0.00000
    514       9.7083      0.00000
    515       9.7373      0.00000
    516       9.7512      0.00000
    517       9.7580      0.00000
    518       9.7867      0.00000
    519       9.8106      0.00000
    520       9.8379      0.00000
    521       9.8429      0.00000
    522       9.8690      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
 12.376 -15.075   0.024  -0.065  -0.044  -0.030   0.081   0.055
-15.075  18.381  -0.031   0.082   0.055   0.039  -0.104  -0.070
  0.024  -0.031  -8.568   0.026   0.020  10.309  -0.035  -0.027
 -0.065   0.082   0.026  -8.643  -0.054  -0.035  10.409   0.072
 -0.044   0.055   0.020  -0.054  -8.600  -0.027   0.072  10.353
 -0.030   0.039  10.309  -0.035  -0.027 -12.256   0.047   0.037
  0.081  -0.104  -0.035  10.409   0.072   0.047 -12.390  -0.097
  0.055  -0.070  -0.027   0.072  10.353   0.037  -0.097 -12.314
 total augmentation occupancy for first ion, spin component:           1
  2.917   0.521  -0.090   0.246   0.168  -0.039   0.108   0.074
  0.521   0.138  -0.085   0.230   0.156  -0.021   0.060   0.040
 -0.090  -0.085   2.210  -0.038  -0.044   0.263  -0.036  -0.031
  0.246   0.230  -0.038   2.373   0.112  -0.036   0.375   0.081
  0.168   0.156  -0.044   0.112   2.263  -0.031   0.081   0.308
 -0.039  -0.021   0.263  -0.036  -0.031   0.036  -0.011  -0.009
  0.108   0.060  -0.036   0.375   0.081  -0.011   0.069   0.024
  0.074   0.040  -0.031   0.081   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    0.44: real time    0.44
    STRESS:  cpu time    1.34: real time    1.34
    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  3158.96112  3158.96112  3158.96112
  Ewald  -16835.03698-16853.17331-15855.46214    15.31272    33.25436   -49.74531
  Hartree  5620.20628  5610.76090  6057.49263     7.44922    17.88613    -9.40984
  E(xc)   -4053.15505 -4053.27737 -4048.54616     0.05239     0.02738    -0.26596
  Local   -2046.72474 -2024.70786 -3384.20551   -21.85585   -51.14240    42.17047
  n-local -2180.18937 -2181.01819 -2195.66343    -0.07343     0.47839     0.57477
  augment  1163.93433  1164.40244  1164.12696    -0.01677    -0.03924     1.03252
  Kinetic 15125.36267 15134.21895 15057.34687    -0.34372    -0.83687    16.02726
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total     -46.64173   -43.83333   -45.94968     0.52456    -0.37225     0.38391
  in kB     -45.60969   -42.86343   -44.93295     0.51295    -0.36401     0.37542
  external pressure =      -44.47 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
 -----------------------------------------------------------------------------------------------
   0.860E+02 -.158E+01 0.100E+03   -.104E+03 0.114E+02 -.127E+03   0.178E+02 -.982E+01 0.264E+02   -.450E-04 -.851E-03 0.341E-03
   0.844E+02 -.259E+01 0.916E+02   -.998E+02 0.139E+02 -.119E+03   0.155E+02 -.113E+02 0.276E+02   -.315E-03 -.261E-03 0.468E-03
   0.936E+02 0.556E+01 0.112E+03   -.112E+03 0.336E+01 -.139E+03   0.181E+02 -.891E+01 0.268E+02   -.782E-03 -.708E-03 -.107E-03
   -.936E+02 -.556E+01 -.112E+03   0.112E+03 -.335E+01 0.139E+03   -.181E+02 0.890E+01 -.268E+02   0.744E-03 0.684E-03 0.241E-05
   -.844E+02 0.257E+01 -.917E+02   0.998E+02 -.138E+02 0.119E+03   -.155E+02 0.113E+02 -.276E+02   0.245E-03 0.231E-03 -.541E-03
   -.860E+02 0.157E+01 -.100E+03   0.104E+03 -.114E+02 0.127E+03   -.178E+02 0.981E+01 -.264E+02   -.102E-05 0.774E-03 -.301E-03
   -.443E+02 0.732E+02 0.998E+02   0.439E+02 -.924E+02 -.128E+03   0.480E+00 0.191E+02 0.277E+02   -.621E-03 0.513E-03 -.256E-03
   -.403E+02 0.734E+02 0.926E+02   0.386E+02 -.924E+02 -.120E+03   0.168E+01 0.190E+02 0.277E+02   -.121E-03 0.207E-03 -.137E-03
   -.512E+02 0.773E+02 0.112E+03   0.521E+02 -.971E+02 -.139E+03   -.850E+00 0.198E+02 0.270E+02   -.698E-03 0.581E-03 -.651E-03
   0.513E+02 -.773E+02 -.112E+03   -.521E+02 0.971E+02 0.139E+03   0.864E+00 -.198E+02 -.270E+02   0.759E-03 -.593E-03 0.598E-03
   0.403E+02 -.734E+02 -.927E+02   -.387E+02 0.925E+02 0.120E+03   -.167E+01 -.190E+02 -.277E+02   0.189E-03 -.251E-03 0.418E-04
   0.444E+02 -.732E+02 -.998E+02   -.439E+02 0.924E+02 0.128E+03   -.471E+00 -.191E+02 -.277E+02   0.709E-03 -.510E-03 0.310E-03
   -.425E+02 -.768E+02 0.990E+02   0.598E+02 0.860E+02 -.127E+03   -.173E+02 -.918E+01 0.275E+02   0.109E-03 -.596E-03 -.168E-03
   -.434E+02 -.720E+02 0.929E+02   0.607E+02 0.798E+02 -.121E+03   -.173E+02 -.777E+01 0.278E+02   0.647E-04 0.453E-04 0.242E-03
   -.421E+02 -.843E+02 0.111E+03   0.590E+02 0.946E+02 -.138E+03   -.170E+02 -.103E+02 0.270E+02   0.183E-03 -.468E-05 -.738E-03
   0.421E+02 0.843E+02 -.111E+03   -.590E+02 -.946E+02 0.138E+03   0.169E+02 0.103E+02 -.270E+02   -.185E-03 0.642E-04 0.670E-03
   0.434E+02 0.720E+02 -.929E+02   -.607E+02 -.798E+02 0.121E+03   0.173E+02 0.778E+01 -.278E+02   -.120E-03 0.188E-04 -.303E-03
   0.425E+02 0.768E+02 -.991E+02   -.598E+02 -.860E+02 0.127E+03   0.173E+02 0.919E+01 -.275E+02   -.157E-03 0.653E-03 0.232E-03
   -.859E+02 -.172E+01 0.974E+02   0.102E+03 -.872E+01 -.125E+03   -.159E+02 0.104E+02 0.276E+02   -.712E-03 -.239E-04 0.271E-03
   -.104E+03 -.792E+01 0.106E+03   0.122E+03 -.839E+00 -.132E+03   -.183E+02 0.875E+01 0.266E+02   -.785E-03 -.797E-03 -.382E-03
   -.883E+02 -.398E+01 0.106E+03   0.104E+03 -.647E+01 -.133E+03   -.158E+02 0.105E+02 0.274E+02   0.162E-04 0.198E-03 -.110E-02
   0.883E+02 0.397E+01 -.106E+03   -.104E+03 0.649E+01 0.133E+03   0.158E+02 -.105E+02 -.274E+02   -.524E-04 -.237E-03 0.115E-02
   0.104E+03 0.789E+01 -.106E+03   -.122E+03 0.866E+00 0.132E+03   0.183E+02 -.876E+01 -.266E+02   0.758E-03 0.723E-03 0.371E-03
   0.859E+02 0.172E+01 -.974E+02   -.102E+03 0.873E+01 0.125E+03   0.159E+02 -.104E+02 -.276E+02   0.703E-03 0.937E-05 -.210E-03
   0.441E+02 -.764E+02 0.910E+02   -.428E+02 0.961E+02 -.118E+03   -.126E+01 -.197E+02 0.269E+02   -.403E-03 0.448E-03 0.925E-03
   0.595E+02 -.867E+02 0.105E+03   -.607E+02 0.107E+03 -.132E+03   0.122E+01 -.203E+02 0.266E+02   -.607E-03 0.151E-03 0.400E-03
   0.473E+02 -.794E+02 0.108E+03   -.481E+02 0.996E+02 -.135E+03   0.838E+00 -.201E+02 0.269E+02   -.244E-03 -.513E-04 -.513E-03
   -.472E+02 0.794E+02 -.108E+03   0.481E+02 -.996E+02 0.135E+03   -.829E+00 0.201E+02 -.269E+02   0.335E-03 0.381E-04 0.559E-03
   -.594E+02 0.867E+02 -.105E+03   0.607E+02 -.107E+03 0.132E+03   -.121E+01 0.203E+02 -.266E+02   0.680E-03 -.153E-03 -.386E-03
   -.440E+02 0.764E+02 -.910E+02   0.428E+02 -.961E+02 0.118E+03   0.127E+01 0.197E+02 -.269E+02   0.465E-03 -.471E-03 -.890E-03
   0.440E+02 0.764E+02 0.893E+02   -.615E+02 -.854E+02 -.116E+03   0.175E+02 0.901E+01 0.268E+02   0.231E-03 -.133E-03 0.533E-03
   0.457E+02 0.946E+02 0.105E+03   -.625E+02 -.106E+03 -.132E+03   0.168E+02 0.115E+02 0.265E+02   0.207E-03 -.388E-03 0.345E-04
   0.405E+02 0.807E+02 0.108E+03   -.570E+02 -.915E+02 -.135E+03   0.164E+02 0.108E+02 0.271E+02   -.153E-03 -.682E-05 -.105E-02
   -.405E+02 -.807E+02 -.108E+03   0.570E+02 0.915E+02 0.135E+03   -.164E+02 -.108E+02 -.270E+02   0.136E-03 0.967E-04 0.113E-02
   -.458E+02 -.946E+02 -.105E+03   0.625E+02 0.106E+03 0.132E+03   -.168E+02 -.115E+02 -.265E+02   -.259E-03 0.466E-03 -.382E-04
   -.440E+02 -.764E+02 -.893E+02   0.615E+02 0.853E+02 0.116E+03   -.175E+02 -.899E+01 -.268E+02   -.240E-03 0.169E-03 -.512E-03
   -.609E+02 -.287E+02 -.555E+01   0.862E+02 0.486E+02 0.591E+01   -.253E+02 -.199E+02 -.369E+00   -.370E-03 -.180E-03 0.664E-03
   -.646E+02 -.212E+02 -.795E+01   0.904E+02 0.401E+02 0.775E+01   -.258E+02 -.188E+02 0.194E+00   0.136E-04 0.494E-04 0.573E-03
   -.647E+02 -.283E+02 0.410E+01   0.906E+02 0.479E+02 -.348E+01   -.259E+02 -.196E+02 -.626E+00   -.260E-03 -.192E-04 -.847E-03
   0.647E+02 0.282E+02 -.411E+01   -.906E+02 -.478E+02 0.349E+01   0.259E+02 0.196E+02 0.624E+00   0.198E-03 -.222E-04 0.820E-03
   0.645E+02 0.212E+02 0.796E+01   -.903E+02 -.400E+02 -.775E+01   0.258E+02 0.188E+02 -.197E+00   -.596E-04 -.786E-04 -.591E-03
   0.608E+02 0.286E+02 0.553E+01   -.861E+02 -.485E+02 -.590E+01   0.253E+02 0.199E+02 0.371E+00   0.306E-03 0.109E-03 -.608E-03
   0.562E+02 -.447E+02 -.183E+01   -.861E+02 0.569E+02 0.164E+01   0.299E+02 -.122E+02 0.191E+00   0.147E-03 -.296E-03 0.299E-03
   0.514E+02 -.461E+02 -.698E+01   -.806E+02 0.590E+02 0.655E+01   0.292E+02 -.129E+02 0.428E+00   0.751E-04 0.145E-03 -.390E-03
   0.547E+02 -.397E+02 0.954E+01   -.846E+02 0.523E+02 -.946E+01   0.299E+02 -.126E+02 -.889E-01   0.846E-04 0.313E-04 -.833E-03
   -.547E+02 0.397E+02 -.955E+01   0.845E+02 -.523E+02 0.947E+01   -.298E+02 0.126E+02 0.867E-01   -.488E-04 -.656E-04 0.809E-03
   -.513E+02 0.461E+02 0.698E+01   0.805E+02 -.589E+02 -.655E+01   -.292E+02 0.129E+02 -.429E+00   -.338E-04 -.166E-03 0.367E-03
   -.561E+02 0.447E+02 0.183E+01   0.860E+02 -.569E+02 -.164E+01   -.299E+02 0.121E+02 -.188E+00   -.948E-04 0.272E-03 -.261E-03
   0.541E+01 0.662E+02 -.233E+01   -.175E+01 -.983E+02 0.249E+01   -.366E+01 0.321E+02 -.147E+00   0.178E-03 0.705E-04 0.945E-04
   0.123E+02 0.662E+02 -.517E+01   -.884E+01 -.980E+02 0.455E+01   -.348E+01 0.318E+02 0.623E+00   0.521E-04 0.473E-04 -.231E-04
   0.113E+02 0.689E+02 0.106E+02   -.717E+01 -.101E+03 -.108E+02   -.416E+01 0.319E+02 0.232E+00   -.840E-04 0.602E-04 -.177E-03
   -.113E+02 -.688E+02 -.105E+02   0.718E+01 0.101E+03 0.108E+02   0.415E+01 -.319E+02 -.230E+00   0.113E-03 -.110E-04 0.147E-03
   -.123E+02 -.661E+02 0.518E+01   0.886E+01 0.979E+02 -.456E+01   0.348E+01 -.318E+02 -.627E+00   -.438E-04 -.334E-04 0.248E-04
   -.543E+01 -.661E+02 0.232E+01   0.178E+01 0.982E+02 -.248E+01   0.365E+01 -.321E+02 0.148E+00   -.153E-03 -.156E-04 -.467E-04
   -.884E+02 0.140E+02 0.521E+01   0.117E+03 0.461E+00 -.665E+01   -.286E+02 -.145E+02 0.145E+01   -.118E-03 -.535E-04 0.321E-04
   -.880E+02 0.125E+02 -.118E+02   0.117E+03 0.218E+01 0.134E+02   -.287E+02 -.147E+02 -.162E+01   0.137E-03 0.300E-05 -.626E-03
   -.836E+02 0.111E+02 0.148E+02   0.112E+03 0.389E+01 -.160E+02   -.282E+02 -.150E+02 0.124E+01   0.341E-04 -.206E-03 -.109E-02
   0.836E+02 -.111E+02 -.148E+02   -.112E+03 -.387E+01 0.160E+02   0.282E+02 0.150E+02 -.124E+01   -.191E-04 0.147E-03 0.107E-02
   0.880E+02 -.125E+02 0.118E+02   -.117E+03 -.216E+01 -.134E+02   0.287E+02 0.147E+02 0.161E+01   -.832E-04 -.505E-04 0.609E-03
   0.884E+02 -.140E+02 -.522E+01   -.117E+03 -.459E+00 0.666E+01   0.287E+02 0.145E+02 -.145E+01   0.192E-03 0.104E-04 0.436E-04
   0.354E+02 -.741E+02 -.109E+02   -.627E+02 0.906E+02 0.119E+02   0.272E+02 -.165E+02 -.103E+01   0.269E-03 0.111E-03 0.130E-02
   0.339E+02 -.827E+02 -.121E+02   -.610E+02 0.100E+03 0.136E+02   0.270E+02 -.176E+02 -.151E+01   0.827E-04 -.657E-04 0.819E-03
   0.309E+02 -.803E+02 0.926E+01   -.580E+02 0.974E+02 -.982E+01   0.271E+02 -.171E+02 0.573E+00   0.779E-04 -.168E-03 -.287E-03
   -.309E+02 0.804E+02 -.927E+01   0.580E+02 -.974E+02 0.984E+01   -.271E+02 0.171E+02 -.578E+00   -.100E-03 0.222E-03 0.260E-03
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   0.215E+02 0.108E+01 -.651E+02   -.246E+02 -.133E+01 0.722E+02   0.316E+01 0.247E+00 -.714E+01   -.300E-05 0.638E-05 -.178E-04
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 -----------------------------------------------------------------------------------------------
   0.726E-01 0.154E-01 0.258E-01   0.685E-12 0.115E-12 0.867E-12   -.714E-01 -.157E-01 -.274E-01   -.420E-04 -.120E-03 0.672E-04
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      2.81346      0.68606      0.50676        -0.018681      0.011943     -0.013217
      2.94801      0.74574      7.35945        -0.010878     -0.003870      0.000710
      2.80604      0.66363     14.32616         0.001731      0.003921      0.006141
      1.97138      7.60881      6.40845         0.000694     -0.007777     -0.001898
      1.82946      7.52667     13.37506         0.012796      0.001355      0.001887
      1.96419      7.58649     20.22768         0.020655     -0.014438      0.016350
      7.50003      2.15448      0.45543         0.003655      0.007512      0.002737
      7.44034      2.17928      7.36445        -0.006698      0.016819      0.004909
      7.55130      2.13033     14.31120        -0.000133     -0.003263     -0.016560
     -2.77375      6.14212      6.42335         0.002053      0.005241      0.017387
     -2.66282      6.09316     13.37003         0.008021     -0.013632     -0.001142
     -2.72256      6.11798     20.27910        -0.002750     -0.005577     -0.000074
      3.95231      5.40379      0.44710         0.009114      0.004719      0.010041
      3.94719      5.34453      7.35830         0.010549     -0.001088     -0.003771
      3.94384      5.44808     14.29373         0.000739     -0.003866      0.018160
      0.83376      2.82439      6.44081        -0.004596      0.003948     -0.015937
      0.83040      2.92788     13.37627        -0.012254      0.001417      0.004599
      0.82508      2.86857     20.28744        -0.011334     -0.004193     -0.007823
      1.85956      7.54996      3.90433        -0.005205     -0.003575      0.011710
      1.97507      7.61645     10.87986        -0.012841     -0.003406     -0.000776
      1.84731      7.54070     17.72598        -0.014051      0.007153      0.019650
      2.93007      0.73167      3.00856         0.014919     -0.009506     -0.022160
      2.80238      0.65590      9.85464         0.013352      0.002016     -0.000245
      2.91812      0.72250     16.83043         0.006651     -0.000168     -0.015955
     -2.68693      6.12321      3.92570         0.002108     -0.008981      0.007624
     -2.78777      6.17542     10.87252        -0.004081      0.009314     -0.012494
     -2.77961      6.18184     17.77475         0.001862      0.010137     -0.003785
      7.55706      2.09073      2.95983        -0.000829     -0.008668      0.002573
      7.56535      2.09703      9.86203         0.004634     -0.007137      0.010044
      7.46454      2.14918     16.80885         0.000238      0.012177     -0.011035
      0.82849      2.88451      3.93908        -0.012713      0.002823      0.013626
      0.82858      2.74738     10.88010        -0.009301     -0.003154      0.010588
      0.83619      2.77362     17.78325        -0.000380     -0.000660      0.026475
      3.94136      5.49875      2.95137        -0.003284     -0.000122     -0.030000
      3.94901      5.52506      9.85447         0.006884      0.002637     -0.012658
      3.94910      5.38777     16.79545         0.009170     -0.001910     -0.015788
     -0.85468      4.03156      1.73899         0.026565      0.017833     -0.004890
     -0.84044      4.02223      8.63414        -0.003891      0.002908     -0.009378
     -0.84888      4.03804     15.57859         0.012920      0.011029     -0.000169
      5.62646      4.23432      5.15596        -0.002501     -0.002315      0.000179
      5.61791      4.25012     12.10044         0.013442      0.005546      0.008580
      5.63203      4.24077     18.99548        -0.014983     -0.006850      0.005677
      1.70727      5.51081      1.70140        -0.025948      0.011387      0.000625
      1.71268      5.53870      8.62145        -0.005116      0.002125     -0.001964
      1.70783      5.50684     15.54646        -0.019652      0.009157     -0.005638
      3.06979      2.76549      5.18810         0.007705     -0.004823      0.005668
      3.06505      2.73367     12.11310        -0.006951      0.001960      0.001629
      3.07033      2.76169     19.03314         0.013398     -0.007158      0.000231
     -0.87908      6.98604      1.73712        -0.001405     -0.005910      0.012657
     -0.87216      6.98439      8.61486        -0.000944     -0.007564      0.006183
     -0.85447      6.99559     15.56093        -0.003054     -0.011756      0.003531
      5.63213      1.27696      5.17363         0.004846     -0.001487     -0.003499
      5.64968      1.28813     12.11977         0.003221     -0.002049     -0.007187
      5.65658      1.28652     18.99740         0.003657     -0.006354     -0.012462
      5.03075      1.01129      1.66677         0.002039      0.006050      0.007798
      5.03253      1.01515      8.71723        -0.001983      0.000513     -0.002583
      5.01322      1.04154     15.49682        -0.006395      0.004400     -0.003308
     -0.23575      7.23098      5.23770         0.005697     -0.008051      0.003046
     -0.25499      7.25733     12.01742        -0.000739     -0.003831      0.001591
     -0.25314      7.26118     19.06792        -0.007041     -0.010540     -0.007369
      6.14606      3.80688      1.77020        -0.000152     -0.013678      0.003007
      6.15153      3.84813      8.71497        -0.000323      0.000382     -0.003313
      6.14592      3.84178     15.52005         0.002333     -0.000835      0.008224
     -1.36835      4.43071      5.21457         0.005285     -0.000789     -0.008375
     -1.37403      4.42438     12.01959         0.005603     -0.001915      0.002998
     -1.36870      4.46570     18.96429         0.007260      0.011146     -0.003194
      3.17738      3.41305      1.75650         0.001262     -0.003005      0.003778
      3.14451      3.40862      8.72720         0.005294      0.006929     -0.000418
      3.15257      3.39060     15.51845         0.007304     -0.008427     -0.006682
      1.62505      4.88174      5.21604        -0.010204      0.013237      0.006246
      1.63303      4.86370     12.00739        -0.006629     -0.001438     -0.000156
      1.59997      4.85926     18.97801        -0.003195      0.009909     -0.003097
      0.05728      0.00322      1.60785        -0.017952      0.004535      0.015286
      0.00078      0.00281      8.26592         0.007041     -0.004769      0.000105
     -4.79125      8.26767     15.79558         0.000732     -0.001383      0.008259
      0.01657      0.00477      4.93897        -0.000625      0.001349     -0.004938
     -4.77547      8.26963     12.46864        -0.006902      0.004740     -0.001569
     -0.05608     -0.00328     19.12682         0.019483     -0.004316     -0.019075
      1.20757      2.13681      1.77866         0.007514     -0.003416     -0.000507
      1.18827      2.04221      8.65058        -0.004288      0.003000      0.003479
      1.18472      2.07024     15.54850         0.001120      0.005619     -0.000068
      3.59275      6.20217      5.18603         0.000927     -0.006806      0.000516
      3.58921      6.23026     12.08394         0.005790     -0.004205     -0.003118
      3.56987      6.13533     18.95582        -0.006091      0.002021      0.000196
      7.19025     -0.00928      1.72019        -0.009361     -0.001873      0.010292
      7.19336      0.00212      8.64532         0.002077      0.001225      0.000379
      7.14188      0.00422     15.53823         0.002947     -0.002801     -0.009874
      2.41173     -0.00421      5.19631        -0.002968      0.005055      0.010016
     -2.41590      8.27033     12.08925        -0.001423      0.000422     -0.000355
      2.36315      0.00923     19.01458         0.009732      0.004090     -0.010904
     -3.56055      6.15134      1.76414         0.005193      0.001109     -0.006878
      5.95510      6.22745      8.64488        -0.003801     -0.000645      0.003959
     -3.57940      6.20406     15.53772        -0.007597      0.002434      0.003862
     -1.19519      2.06843      5.19683         0.005481     -0.003499     -0.003955
     -1.17752      2.04505     12.08967         0.002263      0.000101     -0.003810
     -1.21415      2.12118     18.97039        -0.007081     -0.001426      0.006649
      0.00005      5.49846      6.92745        -0.003603     -0.008026      0.004613
     -0.00007      5.50795     13.81180         0.001880      0.001688      0.003398
     -0.02210      5.50025      0.01182         0.006997      0.003280     -0.004144
      4.77767      2.76449      6.92279        -0.002001     -0.001625     -0.004582
      4.77758      2.77405     13.80709         0.003437      0.007962     -0.004304
      4.79953      2.77213     20.72279        -0.006908     -0.003188      0.003328
      4.76074      2.70696      3.47081        -0.009027      0.004088      0.004728
      4.78214      2.75070     10.40368        -0.005353      0.004358      0.004274
      4.77052      2.74506     17.27311        -0.003941     -0.010246      0.006914
      0.00697      5.52734      3.46148         0.003900      0.010336     -0.007058
     -0.00454      5.52181     10.33085         0.005139     -0.004384     -0.003254
      0.01680      5.56555     17.26372         0.009173     -0.004057     -0.003772
      3.66896      0.24616      1.72750        -0.002165      0.012551      0.013163
      3.67532      0.24552      8.63681         0.005081      0.017400     -0.002492
      3.66551      0.25149     15.55224        -0.010179      0.008714      0.022026
      1.11208      8.02069      5.18237         0.005069      0.014605     -0.022024
      1.10222      8.02673     12.09773        -0.006961     -0.001426      0.002503
      1.10854      8.02608     19.00706         0.002161      0.007205     -0.014438
      7.50771      3.03943      1.73118        -0.021441     -0.000483      0.000265
      7.49727      3.05782      8.64345         0.013838     -0.002083      0.003141
      7.50040      3.06297     15.55229        -0.014863     -0.006835      0.013352
     -2.72253      5.20963      5.18223        -0.006280     -0.005657     -0.010701
     -2.71956      5.21479     12.09107        -0.029458     -0.010035     -0.003074
     -2.73007      5.23319     19.00336         0.001974     -0.011533     -0.001619
      3.16183      4.97608      1.71332         0.008088     -0.027957      0.008956
      3.15577      4.96872      8.64017        -0.014233     -0.000129      0.005310
      3.15235      4.95240     15.53549         0.005700      0.000368     -0.001531
      1.62496      3.32007      5.19901         0.015498     -0.009278      0.001907
      1.62165      3.30375     12.09437         0.030249     -0.007978     -0.003688
      1.61541      3.29642     19.02127         0.011383      0.017883     -0.009152
      0.04551      0.00830      3.95927         0.001422      0.002368      0.004771
     -4.77373      8.26862     13.44671        -0.004227      0.001046      0.001800
      9.10493     -0.03372     20.02228        -0.010955     -0.003934      0.014905
      0.44688      0.03355      0.71161         0.009310      0.003829     -0.011012
     -0.00080      0.00374      7.28781         0.003919     -0.000936     -0.000306
     -4.82027      8.26413     16.77534        -0.001378     -0.002328     -0.008013
 -----------------------------------------------------------------------------------
    total drift:                                0.001204     -0.000363     -0.001587


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -934.62961468 eV

  energy  without entropy=     -934.62961468  energy(sigma->0) =     -934.62961468
 
 d Force = 0.1984082E-04[-0.257E-03, 0.297E-03]  d Energy = 0.2721619E-04-0.738E-05
 d Force = 0.1527709E+00[ 0.153E+00, 0.152E+00]  d Ewald  = 0.1527672E+00 0.368E-05


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.04: real time    0.05


--------------------------------------------------------------------------------------------------------


 stress matrix after NEB project (eV)
    -46.64173      0.52456      0.38391
      0.52456    -43.83333     -0.37225
      0.38391     -0.37225    -45.94968
  FORCES: max atom, RMS     0.032367    0.015008
  FORCE total and by dimension    0.172431    0.030249
  Stress total and by dimension   78.799158   46.641734


--------------------------------------------------------------------------------------------------------


    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   :      61331.10 KBytes
  max/ min on nodes  :       5745.85       4785.91

    ORTHCH:  cpu time    0.24: real time    0.24
     LOOP+:  cpu time   12.44: real time   12.51


----------------------------------------- Iteration   72(   1)  ---------------------------------------


    POTLOK:  cpu time    0.03: real time    0.03
    SETDIJ:  cpu time    0.01: real time    0.01
     EDDAV:  cpu time    1.74: real time    1.74
       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    1.82: real time    1.83

 eigenvalue-minimisations  :  4176
 total energy-change (2. order) : 0.2657251E-03  (-0.1601796E-01)
 number of electron     863.9999997 magnetization 
 augmentation part      122.8606644 magnetization 

 Broyden mixing:
  rms(total) = 0.85884E-02    rms(broyden)= 0.85496E-02
  rms(prec ) = 0.87341E-02
  weight for this iteration     100.00

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      3158.96111844
  Ewald energy   TEWEN  =    -49543.13274632
  -Hartree energ DENC   =    -17288.58016488
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      3631.59300288
  PAW double counting   =    101759.59459693  -101755.84832537
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -8039.90311509
  atomic energy  EATOM  =     67142.68628395
  ---------------------------------------------------
  free energy    TOTEN  =      -934.62934945 eV

  energy without entropy =     -934.62934945  energy(sigma->0) =     -934.62934945


--------------------------------------------------------------------------------------------------------




----------------------------------------- Iteration   72(   2)  ---------------------------------------


    POTLOK:  cpu time    0.03: real time    0.03
    SETDIJ:  cpu time    0.01: real time    0.01
    EDDIAG:  cpu time    0.34: real time    0.34
  RMM-DIIS:  cpu time    0.72: real time    0.73
    ORTHCH:  cpu time    0.12: real time    0.12
       DOS:  cpu time    0.00: real time    0.00
    CHARGE:  cpu time    0.04: real time    0.04
    MIXING:  cpu time    0.00: real time    0.00
    --------------------------------------------
      LOOP:  cpu time    1.27: real time    1.28

 eigenvalue-minimisations  :  4176
 total energy-change (2. order) :-0.3562692E-03  (-0.4053686E-03)
 number of electron     863.9999997 magnetization 
 augmentation part      122.8606837 magnetization 

 Broyden mixing:
  rms(total) = 0.32281E-02    rms(broyden)= 0.32141E-02
  rms(prec ) = 0.34026E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.9559
  0.9559

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      3158.96111844
  Ewald energy   TEWEN  =    -49543.13274632
  -Hartree energ DENC   =    -17288.55973322
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      3631.59092400
  PAW double counting   =    101757.71917538  -101753.97332641
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -8039.92140154
  atomic energy  EATOM  =     67142.68628395
  ---------------------------------------------------
  free energy    TOTEN  =      -934.62970572 eV

  energy without entropy =     -934.62970572  energy(sigma->0) =     -934.62970572


--------------------------------------------------------------------------------------------------------




----------------------------------------- Iteration   72(   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    0.85: 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    0.05: real time    0.05
    MIXING:  cpu time    0.00: real time    0.00
    --------------------------------------------
      LOOP:  cpu time    1.40: real time    1.40

 eigenvalue-minimisations  :  4928
 total energy-change (2. order) : 0.2626715E-04  (-0.1269112E-04)
 number of electron     863.9999997 magnetization 
 augmentation part      122.8605802 magnetization 

 Broyden mixing:
  rms(total) = 0.20633E-02    rms(broyden)= 0.20614E-02
  rms(prec ) = 0.21850E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.6506
  1.0614  2.2398

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      3158.96111844
  Ewald energy   TEWEN  =    -49543.13274632
  -Hartree energ DENC   =    -17288.56995908
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      3631.59125837
  PAW double counting   =    101757.27222857  -101753.52606384
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -8039.91179955
  atomic energy  EATOM  =     67142.68628395
  ---------------------------------------------------
  free energy    TOTEN  =      -934.62967946 eV

  energy without entropy =     -934.62967946  energy(sigma->0) =     -934.62967946


--------------------------------------------------------------------------------------------------------




----------------------------------------- Iteration   72(   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    0.73: real time    0.74
    ORTHCH:  cpu time    0.12: real time    0.12
       DOS:  cpu time    0.00: real time    0.00
    CHARGE:  cpu time    0.04: real time    0.04
    MIXING:  cpu time    0.00: real time    0.00
    --------------------------------------------
      LOOP:  cpu time    1.28: real time    1.29

 eigenvalue-minimisations  :  4179
 total energy-change (2. order) : 0.8001894E-05  (-0.7308836E-05)
 number of electron     863.9999997 magnetization 
 augmentation part      122.8604588 magnetization 

 Broyden mixing:
  rms(total) = 0.65463E-03    rms(broyden)= 0.65374E-03
  rms(prec ) = 0.69257E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.3060
  2.2145  1.0108  0.6928

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      3158.96111844
  Ewald energy   TEWEN  =    -49543.13274632
  -Hartree energ DENC   =    -17288.58003640
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      3631.59144542
  PAW double counting   =    101756.60149756  -101752.85423821
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -8039.90299589
  atomic energy  EATOM  =     67142.68628395
  ---------------------------------------------------
  free energy    TOTEN  =      -934.62967145 eV

  energy without entropy =     -934.62967145  energy(sigma->0) =     -934.62967145


--------------------------------------------------------------------------------------------------------




----------------------------------------- Iteration   72(   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    0.58: real time    0.59
    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    1.13: real time    1.14

 eigenvalue-minimisations  :  2968
 total energy-change (2. order) : 0.1341221E-05  (-0.3381818E-06)
 number of electron     863.9999997 magnetization 
 augmentation part      122.8604523 magnetization 

 Broyden mixing:
  rms(total) = 0.41461E-03    rms(broyden)= 0.41455E-03
  rms(prec ) = 0.43815E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.4570
  2.1039  0.8902  1.6080  1.2259

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      3158.96111844
  Ewald energy   TEWEN  =    -49543.13274632
  -Hartree energ DENC   =    -17288.57791695
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      3631.59132347
  PAW double counting   =    101756.56529439  -101752.81791212
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -8039.90511497
  atomic energy  EATOM  =     67142.68628395
  ---------------------------------------------------
  free energy    TOTEN  =      -934.62967011 eV

  energy without entropy =     -934.62967011  energy(sigma->0) =     -934.62967011


--------------------------------------------------------------------------------------------------------




----------------------------------------- Iteration   72(   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    0.74: real time    0.74
    ORTHCH:  cpu time    0.12: real time    0.12
       DOS:  cpu time    0.00: real time    0.00
    --------------------------------------------
      LOOP:  cpu time    1.23: real time    1.24

 eigenvalue-minimisations  :  4039
 total energy-change (2. order) :-0.1597800E-06  (-0.6539523E-06)
 number of electron     863.9999997 magnetization 
 augmentation part      122.8604523 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      3158.96111844
  Ewald energy   TEWEN  =    -49543.13274632
  -Hartree energ DENC   =    -17288.57444504
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      3631.59114028
  PAW double counting   =    101756.47799882  -101752.73029838
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -8039.90872201
  atomic energy  EATOM  =     67142.68628395
  ---------------------------------------------------
  free energy    TOTEN  =      -934.62967027 eV

  energy without entropy =     -934.62967027  energy(sigma->0) =     -934.62967027


--------------------------------------------------------------------------------------------------------




 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 -71.5100       2 -71.4687       3 -71.4839       4 -71.4847       5 -71.4692
       6 -71.5105       7 -71.5099       8 -71.4655       9 -71.4884      10 -71.4889
      11 -71.4659      12 -71.5107      13 -71.4964      14 -71.4554      15 -71.5067
      16 -71.5072      17 -71.4558      18 -71.4970      19 -71.4654      20 -71.4891
      21 -71.5039      22 -71.5035      23 -71.4885      24 -71.4645      25 -71.4901
      26 -71.4899      27 -71.5374      28 -71.5368      29 -71.4895      30 -71.4894
      31 -71.5100      32 -71.4839      33 -71.5125      34 -71.5120      35 -71.4834
      36 -71.5092      37 -71.7560      38 -71.7322      39 -71.6903      40 -71.6886
      41 -71.7307      42 -71.7545      43 -71.7364      44 -71.7269      45 -71.7055
      46 -71.7038      47 -71.7256      48 -71.7347      49 -71.7118      50 -71.7338
      51 -71.7070      52 -71.7053      53 -71.7325      54 -71.7102      55 -71.6951
      56 -71.6960      57 -71.6943      58 -71.6954      59 -71.6965      60 -71.6959
      61 -71.7544      62 -71.6955      63 -71.6932      64 -71.6944      65 -71.6962
      66 -71.7554      67 -71.7351      68 -71.6886      69 -71.6976      70 -71.6986
      71 -71.6893      72 -71.7361      73 -71.3153      74 -71.0886      75 -71.1494
      76 -71.1496      77 -71.0887      78 -71.3159      79 -44.6587      80 -44.5845
      81 -44.6201      82 -44.6201      83 -44.5844      84 -44.6589      85 -44.7054
      86 -44.5980      87 -44.6051      88 -44.6050      89 -44.5980      90 -44.7056
      91 -44.6142      92 -44.5927      93 -44.6363      94 -44.6363      95 -44.5927
      96 -44.6142      97 -44.7946      98 -44.9504      99 -44.8826     100 -44.9493
     101 -44.7931     102 -44.8813     103 -44.8373     104 -44.8640     105 -44.9021
     106 -44.9038     107 -44.8652     108 -44.8386     109 -86.5562     110 -86.5429
     111 -86.5346     112 -86.5348     113 -86.5430     114 -86.5562     115 -86.5835
     116 -86.5415     117 -86.5350     118 -86.5351     119 -86.5415     120 -86.5837
     121 -86.5658     122 -86.5371     123 -86.5469     124 -86.5471     125 -86.5372
     126 -86.5658     127 -35.7967     128 -35.7662     129 -36.2099     130 -36.2080
     131 -35.7658     132 -35.7958
 
 
 
 E-fermi :   2.0548     XC(G=0): -10.0062     alpha+bet :-11.5698


 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -36.0572      2.00000
      2     -36.0561      2.00000
      3     -36.0190      2.00000
      4     -36.0173      2.00000
      5     -35.9972      2.00000
      6     -35.9958      2.00000
      7     -35.9865      2.00000
      8     -35.9853      2.00000
      9     -35.9562      2.00000
     10     -35.9549      2.00000
     11     -35.9169      2.00000
     12     -35.9154      2.00000
     13     -35.8245      2.00000
     14     -35.8243      2.00000
     15     -35.7869      2.00000
     16     -35.7866      2.00000
     17     -35.7589      2.00000
     18     -35.7589      2.00000
     19     -35.7447      2.00000
     20     -35.7446      2.00000
     21     -35.7426      2.00000
     22     -35.7426      2.00000
     23     -35.7302      2.00000
     24     -35.7300      2.00000
     25     -35.7218      2.00000
     26     -35.7208      2.00000
     27     -35.7158      2.00000
     28     -35.7154      2.00000
     29     -35.7084      2.00000
     30     -35.7079      2.00000
     31     -18.3212      2.00000
     32     -18.3010      2.00000
     33     -18.2950      2.00000
     34     -18.2847      2.00000
     35     -18.2708      2.00000
     36     -18.2584      2.00000
     37     -18.2556      2.00000
     38     -18.2466      2.00000
     39     -18.2454      2.00000
     40     -18.2232      2.00000
     41     -18.2209      2.00000
     42     -18.1716      2.00000
     43     -18.1683      2.00000
     44     -18.1560      2.00000
     45     -18.1506      2.00000
     46     -18.1498      2.00000
     47     -18.0729      2.00000
     48     -18.0629      2.00000
     49     -17.5644      2.00000
     50     -17.4517      2.00000
     51     -17.4438      2.00000
     52     -17.3012      2.00000
     53     -17.2950      2.00000
     54     -17.2732      2.00000
     55     -17.2453      2.00000
     56     -17.2425      2.00000
     57     -17.2347      2.00000
     58     -17.2344      2.00000
     59     -17.2289      2.00000
     60     -17.2281      2.00000
     61     -17.2110      2.00000
     62     -17.1850      2.00000
     63     -17.1839      2.00000
     64     -17.1806      2.00000
     65     -17.1802      2.00000
     66     -17.1742      2.00000
     67     -17.1608      2.00000
     68     -17.1477      2.00000
     69     -17.1311      2.00000
     70     -17.1126      2.00000
     71     -17.1081      2.00000
     72     -17.1050      2.00000
     73     -17.0879      2.00000
     74     -17.0858      2.00000
     75     -17.0816      2.00000
     76     -17.0775      2.00000
     77     -17.0758      2.00000
     78     -17.0724      2.00000
     79     -17.0715      2.00000
     80     -17.0554      2.00000
     81     -17.0527      2.00000
     82     -17.0460      2.00000
     83     -17.0454      2.00000
     84     -17.0388      2.00000
     85     -17.0386      2.00000
     86     -17.0292      2.00000
     87     -17.0280      2.00000
     88     -17.0044      2.00000
     89     -16.9928      2.00000
     90     -16.9628      2.00000
     91     -16.9618      2.00000
     92     -16.9515      2.00000
     93     -16.9348      2.00000
     94     -16.9305      2.00000
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    312      -0.4241      2.00000
    313      -0.4152      2.00000
    314      -0.3984      2.00000
    315      -0.3966      2.00000
    316      -0.3487      2.00000
    317      -0.3453      2.00000
    318      -0.3339      2.00000
    319      -0.3200      2.00000
    320      -0.3155      2.00000
    321      -0.3061      2.00000
    322      -0.2961      2.00000
    323      -0.2832      2.00000
    324      -0.2536      2.00000
    325      -0.2493      2.00000
    326      -0.2424      2.00000
    327      -0.2085      2.00000
    328      -0.1979      2.00000
    329      -0.1955      2.00000
    330      -0.1559      2.00000
    331      -0.1036      2.00000
    332      -0.0937      2.00000
    333      -0.0482      2.00000
    334      -0.0467      2.00000
    335      -0.0433      2.00000
    336      -0.0307      2.00000
    337       0.0248      2.00000
    338       0.0472      2.00000
    339       0.0628      2.00000
    340       0.0929      2.00000
    341       0.1125      2.00000
    342       0.1163      2.00000
    343       0.1520      2.00000
    344       0.1523      2.00000
    345       0.1629      2.00000
    346       0.1661      2.00000
    347       0.1725      2.00000
    348       0.1872      2.00000
    349       0.2076      2.00000
    350       0.2209      2.00000
    351       0.2261      2.00000
    352       0.2330      2.00000
    353       0.2711      2.00000
    354       0.3098      2.00000
    355       0.3126      2.00000
    356       0.3375      2.00000
    357       0.3378      2.00000
    358       0.4189      2.00000
    359       0.4353      2.00000
    360       0.4532      2.00000
    361       0.4749      2.00000
    362       0.4957      2.00000
    363       0.5053      2.00000
    364       0.5094      2.00000
    365       0.5190      2.00000
    366       0.5627      2.00000
    367       0.8314      2.00000
    368       0.8758      2.00000
    369       0.9189      2.00000
    370       0.9281      2.00000
    371       0.9396      2.00000
    372       0.9591      2.00000
    373       0.9901      2.00000
    374       1.0344      2.00000
    375       1.0656      2.00000
    376       1.0686      2.00000
    377       1.0930      2.00000
    378       1.1023      2.00000
    379       1.1395      2.00000
    380       1.1472      2.00000
    381       1.1509      2.00000
    382       1.1668      2.00000
    383       1.1787      2.00000
    384       1.1810      2.00000
    385       1.1878      2.00000
    386       1.2139      2.00000
    387       1.2280      2.00000
    388       1.2295      2.00000
    389       1.2412      2.00000
    390       1.2433      2.00000
    391       1.2565      2.00000
    392       1.2685      2.00000
    393       1.2943      2.00000
    394       1.2961      2.00000
    395       1.3101      2.00000
    396       1.3166      2.00000
    397       1.3318      2.00000
    398       1.3453      2.00000
    399       1.3486      2.00000
    400       1.3651      2.00000
    401       1.3754      2.00000
    402       1.3901      2.00000
    403       1.4068      2.00000
    404       1.4126      2.00000
    405       1.4349      2.00000
    406       1.4429      2.00000
    407       1.4726      2.00000
    408       1.4753      2.00000
    409       1.4830      2.00000
    410       1.4836      2.00000
    411       1.5069      2.00000
    412       1.5189      2.00000
    413       1.5474      2.00000
    414       1.5504      2.00000
    415       1.5550      2.00000
    416       1.5675      2.00000
    417       1.5702      2.00000
    418       1.5831      2.00000
    419       1.5977      2.00000
    420       1.6021      2.00000
    421       1.6120      2.00000
    422       1.6323      2.00000
    423       1.6372      2.00000
    424       1.6584      2.00000
    425       1.6663      2.00000
    426       1.7393      2.00000
    427       1.7689      2.00000
    428       1.7835      2.00000
    429       1.7964      2.00000
    430       1.8001      2.00000
    431       1.8067      2.00000
    432       1.8176      2.00000
    433       7.6493      0.00000
    434       8.1101      0.00000
    435       8.1510      0.00000
    436       8.1811      0.00000
    437       8.1900      0.00000
    438       8.4205      0.00000
    439       8.4401      0.00000
    440       8.4497      0.00000
    441       8.4671      0.00000
    442       8.4801      0.00000
    443       8.5209      0.00000
    444       8.5512      0.00000
    445       8.5528      0.00000
    446       8.6019      0.00000
    447       8.6309      0.00000
    448       8.6519      0.00000
    449       8.6631      0.00000
    450       8.7615      0.00000
    451       8.7734      0.00000
    452       8.7912      0.00000
    453       8.8256      0.00000
    454       8.8486      0.00000
    455       8.8703      0.00000
    456       8.8722      0.00000
    457       8.8930      0.00000
    458       8.9052      0.00000
    459       8.9220      0.00000
    460       8.9283      0.00000
    461       8.9408      0.00000
    462       8.9742      0.00000
    463       8.9772      0.00000
    464       8.9869      0.00000
    465       9.0259      0.00000
    466       9.0763      0.00000
    467       9.0776      0.00000
    468       9.0926      0.00000
    469       9.1267      0.00000
    470       9.1464      0.00000
    471       9.1466      0.00000
    472       9.1606      0.00000
    473       9.1630      0.00000
    474       9.1774      0.00000
    475       9.2158      0.00000
    476       9.2292      0.00000
    477       9.2334      0.00000
    478       9.2466      0.00000
    479       9.2588      0.00000
    480       9.2769      0.00000
    481       9.3024      0.00000
    482       9.3222      0.00000
    483       9.3259      0.00000
    484       9.3467      0.00000
    485       9.3557      0.00000
    486       9.3575      0.00000
    487       9.3670      0.00000
    488       9.3794      0.00000
    489       9.3902      0.00000
    490       9.4030      0.00000
    491       9.4082      0.00000
    492       9.4131      0.00000
    493       9.4327      0.00000
    494       9.4399      0.00000
    495       9.4426      0.00000
    496       9.4428      0.00000
    497       9.4611      0.00000
    498       9.4677      0.00000
    499       9.4793      0.00000
    500       9.4874      0.00000
    501       9.4875      0.00000
    502       9.4998      0.00000
    503       9.5143      0.00000
    504       9.5479      0.00000
    505       9.5567      0.00000
    506       9.5791      0.00000
    507       9.5836      0.00000
    508       9.6133      0.00000
    509       9.6405      0.00000
    510       9.6521      0.00000
    511       9.6723      0.00000
    512       9.6898      0.00000
    513       9.7063      0.00000
    514       9.7081      0.00000
    515       9.7377      0.00000
    516       9.7514      0.00000
    517       9.7580      0.00000
    518       9.7868      0.00000
    519       9.8109      0.00000
    520       9.8383      0.00000
    521       9.8430      0.00000
    522       9.8693      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
 12.377 -15.075   0.024  -0.065  -0.044  -0.030   0.081   0.055
-15.075  18.382  -0.031   0.082   0.055   0.039  -0.104  -0.070
  0.024  -0.031  -8.568   0.026   0.020  10.310  -0.035  -0.027
 -0.065   0.082   0.026  -8.643  -0.054  -0.035  10.410   0.072
 -0.044   0.055   0.020  -0.054  -8.600  -0.027   0.072  10.353
 -0.030   0.039  10.310  -0.035  -0.027 -12.256   0.047   0.037
  0.081  -0.104  -0.035  10.410   0.072   0.047 -12.391  -0.097
  0.055  -0.070  -0.027   0.072  10.353   0.037  -0.097 -12.314
 total augmentation occupancy for first ion, spin component:           1
  2.917   0.521  -0.090   0.246   0.168  -0.039   0.108   0.074
  0.521   0.138  -0.085   0.230   0.156  -0.021   0.060   0.040
 -0.090  -0.085   2.209  -0.038  -0.044   0.263  -0.036  -0.031
  0.246   0.230  -0.038   2.373   0.112  -0.036   0.374   0.081
  0.168   0.156  -0.044   0.112   2.263  -0.031   0.081   0.308
 -0.039  -0.021   0.263  -0.036  -0.031   0.036  -0.011  -0.009
  0.108   0.060  -0.036   0.374   0.081  -0.011   0.069   0.024
  0.074   0.040  -0.031   0.081   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    0.02: real time    0.01
    FORNL :  cpu time    0.44: real time    0.44
    STRESS:  cpu time    1.34: real time    1.34
    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  3158.96112  3158.96112  3158.96112
  Ewald  -16835.11470-16852.58659-15855.90005    15.04019    32.79945   -50.13496
  Hartree  5620.11721  5611.01204  6057.44996     7.42730    17.57191    -9.49948
  E(xc)   -4053.15033 -4053.27258 -4048.54380     0.05186     0.02644    -0.26509
  Local   -2046.54821 -2025.48958 -3383.78755   -21.59237   -50.39328    42.64052
  n-local -2180.19294 -2181.00275 -2195.67337    -0.08617     0.47953     0.54470
  augment  1163.93093  1164.39393  1164.13206    -0.01454    -0.03478     1.03373
  Kinetic 15125.32033 15134.10624 15057.45682    -0.29955    -0.78356    16.04660
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total     -46.67658   -43.87818   -45.90481     0.52672    -0.33428     0.36602
  in kB     -45.64377   -42.90729   -44.88907     0.51507    -0.32688     0.35792
  external pressure =      -44.48 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
 -----------------------------------------------------------------------------------------------
   0.860E+02 -.150E+01 0.100E+03   -.104E+03 0.113E+02 -.127E+03   0.178E+02 -.983E+01 0.264E+02   -.141E-03 -.243E-03 0.337E-03
   0.843E+02 -.260E+01 0.916E+02   -.998E+02 0.139E+02 -.119E+03   0.154E+02 -.113E+02 0.276E+02   -.137E-03 0.497E-04 0.274E-03
   0.936E+02 0.557E+01 0.112E+03   -.112E+03 0.336E+01 -.139E+03   0.181E+02 -.893E+01 0.268E+02   -.373E-03 -.251E-03 0.527E-03
   -.936E+02 -.557E+01 -.112E+03   0.112E+03 -.336E+01 0.139E+03   -.181E+02 0.892E+01 -.268E+02   0.369E-03 0.332E-03 -.547E-03
   -.844E+02 0.258E+01 -.916E+02   0.998E+02 -.139E+02 0.119E+03   -.154E+02 0.113E+02 -.276E+02   0.152E-03 0.172E-04 -.273E-03
   -.860E+02 0.150E+01 -.100E+03   0.104E+03 -.113E+02 0.127E+03   -.178E+02 0.982E+01 -.264E+02   0.146E-03 0.313E-03 -.423E-03
   -.443E+02 0.732E+02 0.998E+02   0.439E+02 -.924E+02 -.128E+03   0.466E+00 0.192E+02 0.277E+02   -.596E-04 0.432E-03 -.392E-03
   -.403E+02 0.735E+02 0.927E+02   0.387E+02 -.925E+02 -.120E+03   0.168E+01 0.190E+02 0.277E+02   0.364E-04 0.211E-03 -.256E-03
   -.513E+02 0.773E+02 0.112E+03   0.521E+02 -.971E+02 -.139E+03   -.868E+00 0.198E+02 0.270E+02   -.167E-03 0.486E-03 0.539E-03
   0.513E+02 -.773E+02 -.112E+03   -.522E+02 0.971E+02 0.139E+03   0.876E+00 -.198E+02 -.270E+02   0.117E-03 -.487E-03 -.522E-03
   0.404E+02 -.735E+02 -.927E+02   -.387E+02 0.925E+02 0.120E+03   -.167E+01 -.190E+02 -.277E+02   -.118E-03 -.238E-03 0.251E-03
   0.444E+02 -.732E+02 -.999E+02   -.439E+02 0.924E+02 0.128E+03   -.461E+00 -.192E+02 -.277E+02   -.650E-06 -.435E-03 0.336E-03
   -.425E+02 -.768E+02 0.991E+02   0.598E+02 0.860E+02 -.127E+03   -.173E+02 -.921E+01 0.275E+02   0.399E-03 -.237E-03 -.562E-03
   -.434E+02 -.720E+02 0.929E+02   0.606E+02 0.798E+02 -.121E+03   -.173E+02 -.777E+01 0.278E+02   0.275E-03 0.487E-04 -.607E-03
   -.421E+02 -.843E+02 0.111E+03   0.590E+02 0.947E+02 -.138E+03   -.170E+02 -.103E+02 0.270E+02   0.323E-03 0.152E-04 -.679E-05
   0.421E+02 0.843E+02 -.111E+03   -.590E+02 -.947E+02 0.138E+03   0.170E+02 0.103E+02 -.270E+02   -.268E-03 -.727E-04 0.201E-04
   0.434E+02 0.720E+02 -.929E+02   -.606E+02 -.798E+02 0.121E+03   0.173E+02 0.777E+01 -.278E+02   -.237E-03 -.117E-03 0.656E-03
   0.425E+02 0.768E+02 -.991E+02   -.598E+02 -.860E+02 0.127E+03   0.173E+02 0.921E+01 -.275E+02   -.362E-03 0.164E-03 0.526E-03
   -.860E+02 -.172E+01 0.974E+02   0.102E+03 -.872E+01 -.125E+03   -.160E+02 0.104E+02 0.276E+02   0.321E-04 -.168E-03 -.963E-03
   -.104E+03 -.785E+01 0.106E+03   0.122E+03 -.887E+00 -.132E+03   -.183E+02 0.874E+01 0.266E+02   -.262E-03 -.353E-03 -.411E-03
   -.884E+02 -.398E+01 0.106E+03   0.104E+03 -.648E+01 -.133E+03   -.158E+02 0.105E+02 0.274E+02   0.499E-03 -.466E-04 -.270E-03
   0.884E+02 0.397E+01 -.106E+03   -.104E+03 0.649E+01 0.133E+03   0.158E+02 -.105E+02 -.274E+02   -.463E-03 0.105E-03 0.254E-03
   0.104E+03 0.784E+01 -.106E+03   -.122E+03 0.907E+00 0.132E+03   0.183E+02 -.874E+01 -.266E+02   0.298E-03 0.406E-03 0.409E-03
   0.860E+02 0.172E+01 -.974E+02   -.102E+03 0.873E+01 0.125E+03   0.159E+02 -.105E+02 -.276E+02   -.125E-04 0.239E-03 0.100E-02
   0.441E+02 -.764E+02 0.911E+02   -.428E+02 0.960E+02 -.118E+03   -.128E+01 -.197E+02 0.269E+02   -.387E-03 0.446E-03 -.739E-03
   0.595E+02 -.866E+02 0.105E+03   -.607E+02 0.107E+03 -.132E+03   0.120E+01 -.203E+02 0.266E+02   -.262E-03 0.808E-04 0.447E-03
   0.472E+02 -.793E+02 0.108E+03   -.481E+02 0.995E+02 -.135E+03   0.823E+00 -.201E+02 0.269E+02   -.436E-03 -.128E-03 0.695E-03
   -.472E+02 0.793E+02 -.108E+03   0.480E+02 -.995E+02 0.135E+03   -.818E+00 0.201E+02 -.269E+02   0.371E-03 0.143E-03 -.733E-03
   -.594E+02 0.866E+02 -.105E+03   0.606E+02 -.107E+03 0.132E+03   -.120E+01 0.203E+02 -.266E+02   0.184E-03 -.939E-04 -.424E-03
   -.441E+02 0.764E+02 -.911E+02   0.428E+02 -.960E+02 0.118E+03   0.129E+01 0.197E+02 -.269E+02   0.328E-03 -.462E-03 0.758E-03
   0.440E+02 0.764E+02 0.894E+02   -.615E+02 -.854E+02 -.116E+03   0.175E+02 0.900E+01 0.268E+02   0.129E-03 -.290E-03 -.586E-03
   0.457E+02 0.946E+02 0.105E+03   -.625E+02 -.106E+03 -.132E+03   0.168E+02 0.115E+02 0.265E+02   0.312E-03 -.112E-03 0.356E-03
   0.406E+02 0.807E+02 0.108E+03   -.570E+02 -.916E+02 -.135E+03   0.164E+02 0.108E+02 0.270E+02   -.131E-03 -.883E-04 0.374E-03
   -.406E+02 -.807E+02 -.108E+03   0.571E+02 0.915E+02 0.135E+03   -.164E+02 -.108E+02 -.270E+02   0.207E-03 0.449E-04 -.347E-03
   -.457E+02 -.946E+02 -.105E+03   0.626E+02 0.106E+03 0.132E+03   -.168E+02 -.115E+02 -.265E+02   -.264E-03 0.586E-04 -.334E-03
   -.440E+02 -.764E+02 -.894E+02   0.615E+02 0.854E+02 0.116E+03   -.175E+02 -.899E+01 -.268E+02   -.846E-04 0.232E-03 0.593E-03
   -.608E+02 -.286E+02 -.547E+01   0.861E+02 0.485E+02 0.583E+01   -.253E+02 -.199E+02 -.360E+00   -.110E-03 -.287E-03 -.399E-03
   -.646E+02 -.212E+02 -.789E+01   0.904E+02 0.401E+02 0.767E+01   -.258E+02 -.188E+02 0.217E+00   0.122E-03 -.133E-03 -.964E-04
   -.646E+02 -.282E+02 0.410E+01   0.906E+02 0.479E+02 -.348E+01   -.259E+02 -.196E+02 -.630E+00   -.954E-04 -.339E-03 0.386E-03
   0.646E+02 0.282E+02 -.411E+01   -.905E+02 -.478E+02 0.348E+01   0.259E+02 0.196E+02 0.629E+00   0.513E-04 0.285E-03 -.383E-03
   0.646E+02 0.212E+02 0.789E+01   -.904E+02 -.400E+02 -.766E+01   0.258E+02 0.188E+02 -.219E+00   -.224E-03 0.395E-04 0.114E-03
   0.607E+02 0.286E+02 0.546E+01   -.861E+02 -.485E+02 -.581E+01   0.253E+02 0.199E+02 0.361E+00   0.162E-04 0.170E-03 0.354E-03
   0.561E+02 -.446E+02 -.187E+01   -.860E+02 0.568E+02 0.169E+01   0.299E+02 -.122E+02 0.185E+00   0.619E-03 -.445E-03 -.333E-03
   0.513E+02 -.461E+02 -.704E+01   -.805E+02 0.590E+02 0.662E+01   0.292E+02 -.129E+02 0.419E+00   0.195E-03 -.588E-04 -.212E-03
   0.546E+02 -.397E+02 0.949E+01   -.845E+02 0.523E+02 -.940E+01   0.298E+02 -.126E+02 -.902E-01   0.538E-03 -.871E-04 0.540E-03
   -.546E+02 0.396E+02 -.950E+01   0.844E+02 -.523E+02 0.941E+01   -.298E+02 0.126E+02 0.884E-01   -.467E-03 0.689E-04 -.516E-03
   -.513E+02 0.461E+02 0.704E+01   0.805E+02 -.590E+02 -.662E+01   -.292E+02 0.129E+02 -.420E+00   -.614E-04 0.381E-04 0.243E-03
   -.560E+02 0.446E+02 0.188E+01   0.859E+02 -.568E+02 -.169E+01   -.299E+02 0.122E+02 -.183E+00   -.492E-03 0.410E-03 0.291E-03
   0.549E+01 0.662E+02 -.228E+01   -.184E+01 -.983E+02 0.245E+01   -.365E+01 0.321E+02 -.168E+00   -.132E-03 -.654E-04 -.314E-03
   0.123E+02 0.662E+02 -.514E+01   -.882E+01 -.979E+02 0.453E+01   -.348E+01 0.318E+02 0.614E+00   0.344E-04 0.375E-03 0.569E-04
   0.114E+02 0.689E+02 0.105E+02   -.720E+01 -.101E+03 -.108E+02   -.416E+01 0.319E+02 0.244E+00   -.329E-04 0.100E-03 0.601E-03
   -.114E+02 -.688E+02 -.105E+02   0.720E+01 0.101E+03 0.108E+02   0.415E+01 -.319E+02 -.242E+00   0.631E-05 -.295E-04 -.578E-03
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 -----------------------------------------------------------------------------------------------
   0.542E-01 0.724E-02 0.223E-01   -.179E-12 -.385E-12 0.554E-12   -.532E-01 -.738E-02 -.233E-01   -.125E-03 0.175E-04 -.610E-04
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      2.81368      0.68656      0.50653        -0.013721      0.008917     -0.010160
      2.94843      0.74583      7.35905        -0.009091     -0.003882      0.002246
      2.80680      0.66419     14.32574         0.000436      0.002924      0.005324
      1.97063      7.60823      6.40890         0.000847     -0.005303     -0.002979
      1.82906      7.52657     13.37547         0.010197      0.002659     -0.000912
      1.96398      7.58600     20.22795         0.014833     -0.010510      0.011926
      7.50053      2.15385      0.45589         0.003680      0.007664     -0.000719
      7.44042      2.17890      7.36472        -0.005044      0.013136      0.002762
      7.55194      2.12977     14.31138        -0.001661      0.001055     -0.012104
     -2.77438      6.14268      6.42316         0.002670      0.000004      0.012854
     -2.66289      6.09357     13.36978         0.005802     -0.011633     -0.000796
     -2.72308      6.11861     20.27866        -0.003101     -0.006646      0.002200
      3.95209      5.40436      0.44744         0.007293      0.001077      0.007469
      3.94703      5.34451      7.35850         0.008379     -0.000649     -0.003640
      3.94362      5.44814     14.29394         0.002156     -0.002219      0.011717
      0.83396      2.82433      6.44061        -0.004390      0.002273     -0.010611
      0.83056      2.92790     13.37607        -0.009290      0.000720      0.004015
      0.82531      2.86801     20.28710        -0.008628     -0.000856     -0.005992
      1.86014      7.55013      3.90490        -0.001851     -0.003280      0.003323
      1.97582      7.61715     10.88035        -0.012414     -0.004960     -0.001246
      1.84718      7.54060     17.72642        -0.007446      0.004116      0.009426
      2.93020      0.73177      3.00811         0.008017     -0.005521     -0.011240
      2.80163      0.65521      9.85416         0.012657      0.004165      0.000607
      2.91754      0.72230     16.82983         0.002453      0.001177     -0.005650
     -2.68642      6.12266      3.92555        -0.000321     -0.006574      0.004853
     -2.78716      6.17507     10.87210        -0.005729      0.005570     -0.008251
     -2.77912      6.18176     17.77448         0.000901      0.004042     -0.001024
      7.55656      2.09082      2.96011        -0.000354     -0.003139      0.000277
      7.56475      2.09738      9.86243         0.005782     -0.004487      0.006926
      7.46403      2.14975     16.80899         0.001889      0.008250     -0.006664
      0.82826      2.88472      3.93925        -0.009411      0.001998      0.009692
      0.82825      2.74769     10.87996        -0.007278     -0.004210      0.009251
      0.83627      2.77361     17.78333        -0.000856     -0.000144      0.020359
      3.94126      5.49874      2.95127        -0.001294     -0.000386     -0.022409
      3.94934      5.52474      9.85460         0.005783      0.003740     -0.010480
      3.94932      5.38757     16.79528         0.007363     -0.001333     -0.010991
     -0.85461      4.03171      1.73884         0.017991      0.010357     -0.003888
     -0.84053      4.02221      8.63366        -0.001212      0.002102     -0.005939
     -0.84879      4.03820     15.57867         0.007780      0.005907     -0.001326
      5.62640      4.23419      5.15589        -0.002035     -0.001088      0.001310
      5.61805      4.25019     12.10092         0.006594      0.002696      0.005262
      5.63200      4.24067     18.99564        -0.011293     -0.003806      0.004415
      1.70702      5.51111      1.70172        -0.017346      0.003210      0.000488
      1.71260      5.53865      8.62202        -0.003443      0.001278     -0.001969
      1.70761      5.50681     15.54664        -0.012004      0.004803     -0.004489
      3.06997      2.76555      5.18790         0.005152     -0.002354      0.004502
      3.06507      2.73373     12.11252        -0.003568      0.001166      0.001931
      3.07053      2.76141     19.03284         0.009920     -0.000826      0.000067
     -0.87931      6.98606      1.73742        -0.001100     -0.004816      0.007584
     -0.87212      6.98423      8.61481        -0.000628     -0.003424      0.003794
     -0.85445      6.99555     15.56051        -0.003938     -0.007586      0.006018
      5.63210      1.27696      5.17405         0.004912     -0.000104     -0.005922
      5.64967      1.28825     12.11980         0.001955     -0.001824     -0.004410
      5.65681      1.28646     18.99712         0.002542     -0.002429     -0.007668
      5.03103      1.01117      1.66710        -0.001350      0.004980      0.004502
      5.03229      1.01512      8.71792         0.001576      0.002476     -0.003939
      5.01328      1.04165     15.49738        -0.008090      0.002296     -0.002521
     -0.23579      7.23086      5.23714         0.007357     -0.004765      0.002404
     -0.25476      7.25734     12.01672        -0.003068     -0.004306      0.003223
     -0.25346      7.26128     19.06758        -0.001624     -0.007587     -0.004137
      6.14596      3.80670      1.76938        -0.002324     -0.011016      0.005037
      6.15155      3.84828      8.71409         0.000602     -0.001187      0.000372
      6.14600      3.84182     15.51952        -0.000291     -0.000295      0.006267
     -1.36840      4.43067      5.21510         0.004251     -0.000460     -0.006217
     -1.37403      4.42422     12.02046         0.002696      0.000094     -0.000443
     -1.36855      4.46586     18.96512         0.006317      0.009681     -0.005097
      3.17776      3.41301      1.75646        -0.004568     -0.005495      0.003053
      3.14469      3.40855      8.72737         0.002500      0.005956     -0.000387
      3.15289      3.39041     15.51834         0.002830     -0.005321     -0.005467
      1.62472      4.88195      5.21614        -0.004658      0.008137      0.005126
      1.63286      4.86382     12.00723        -0.003308     -0.003006     -0.000041
      1.59958      4.85933     18.97806         0.003370      0.009593     -0.002537
      0.05725      0.00347      1.60821        -0.014467      0.003605      0.010320
      0.00075      0.00283      8.26592         0.006193     -0.004353     -0.000650
     -4.79116      8.26770     15.79549         0.000281     -0.001583      0.007427
      0.01647      0.00473      4.93906        -0.000097      0.001548     -0.005028
     -4.77542      8.26961     12.46862        -0.006112      0.004345     -0.000537
     -0.05606     -0.00353     19.12644         0.015523     -0.003464     -0.013030
      1.20754      2.13678      1.77866         0.006774     -0.003093     -0.000591
      1.18818      2.04217      8.65057        -0.003467      0.003072      0.003052
      1.18454      2.07032     15.54833         0.001775      0.006061     -0.001093
      3.59295      6.20208      5.18620        -0.000641     -0.006650      0.001417
      3.58931      6.23029     12.08396         0.004306     -0.003727     -0.002835
      3.56991      6.13536     18.95581        -0.005963      0.002294      0.000469
      7.19028     -0.00935      1.72033        -0.008564     -0.002303      0.010945
      7.19316      0.00227      8.64550         0.002553      0.000474      0.000106
      7.14194      0.00437     15.53845         0.002239     -0.002948     -0.010086
      2.41167     -0.00435      5.19608        -0.002328      0.004205      0.010096
     -2.41569      8.27019     12.08907        -0.002040      0.000344     -0.000174
      2.36313      0.00930     19.01443         0.008817      0.003659     -0.011359
     -3.56066      6.15123      1.76385         0.005622      0.001259     -0.005352
      5.95516      6.22765      8.64484        -0.003919     -0.001566      0.003269
     -3.57949      6.20403     15.53771        -0.006190      0.001810      0.002525
     -1.19512      2.06845      5.19685         0.004981     -0.002354     -0.002647
     -1.17759      2.04485     12.08972         0.003046      0.001184     -0.003113
     -1.21406      2.12129     18.97068        -0.006671     -0.001300      0.005231
      0.00057      5.49876      6.92749        -0.004471     -0.007279      0.003658
      0.00037      5.50829     13.81181         0.000110      0.000145      0.002780
     -0.02148      5.50061      0.01190         0.004292      0.003389     -0.003602
      4.77723      2.76416      6.92276        -0.000154     -0.000060     -0.003507
      4.77706      2.77374     13.80707         0.004323      0.007087     -0.003500
      4.79890      2.77177     20.72269        -0.004270     -0.003332      0.003249
      4.76066      2.70702      3.47067        -0.006005      0.003090      0.006628
      4.78264      2.75113     10.40373        -0.005086      0.004398      0.002895
      4.77069      2.74530     17.27324        -0.002213     -0.010534      0.003902
      0.00679      5.52709      3.46134         0.002193      0.010590     -0.004089
     -0.00504      5.52137     10.33081         0.004913     -0.004453     -0.002260
      0.01688      5.56550     17.26387         0.006052     -0.003122     -0.006137
      3.66903      0.24622      1.72741         0.001195      0.011744      0.006817
      3.67531      0.24548      8.63667        -0.000285      0.010111     -0.001020
      3.66546      0.25151     15.55226        -0.001735      0.006757      0.010700
      1.11211      8.02076      5.18235        -0.000658      0.007207     -0.010875
      1.10221      8.02685     12.09787        -0.000543     -0.001224      0.001279
      1.10847      8.02611     19.00714        -0.001198     -0.000098     -0.007386
      7.50756      3.03939      1.73117        -0.010343     -0.000818      0.001731
      7.49730      3.05776      8.64343         0.007244      0.000964      0.000867
      7.50035      3.06299     15.55217        -0.006501     -0.003197      0.009936
     -2.72259      5.20956      5.18237        -0.005148     -0.004122     -0.008802
     -2.71964      5.21478     12.09109        -0.016290     -0.007267     -0.000265
     -2.73001      5.23319     19.00336        -0.000563     -0.006336     -0.002446
      3.16168      4.97590      1.71351         0.004701     -0.012943      0.003798
      3.15569      4.96865      8.64047        -0.009907     -0.000462      0.002670
      3.15226      4.95225     15.53550         0.002430      0.000974     -0.000041
      1.62515      3.32018      5.19900         0.009987     -0.005984      0.000559
      1.62181      3.30378     12.09408         0.019060     -0.003659     -0.001517
      1.61563      3.29656     19.02107         0.006906      0.007116     -0.004358
      0.04510      0.00850      3.95937         0.001448      0.001999      0.004212
     -4.77340      8.26862     13.44672        -0.004293      0.001015      0.000653
      9.10485     -0.03365     20.02202        -0.007789     -0.004030      0.009678
      0.44695      0.03349      0.71188         0.006609      0.003920     -0.006881
     -0.00112      0.00374      7.28780         0.003988     -0.000917      0.000574
     -4.81987      8.26393     16.77524        -0.001405     -0.001971     -0.006575
 -----------------------------------------------------------------------------------
    total drift:                                0.000920     -0.000115     -0.001115


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -934.62967027 eV

  energy  without entropy=     -934.62967027  energy(sigma->0) =     -934.62967027
 
 d Force = 0.5444819E-04[-0.104E-04, 0.119E-03]  d Energy = 0.5558897E-04-0.114E-05
 d Force =-0.7108988E-01[-0.709E-01,-0.712E-01]  d Ewald  =-0.7108992E-01 0.393E-07


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.04: real time    0.04


--------------------------------------------------------------------------------------------------------


 stress matrix after NEB project (eV)
    -46.67658      0.52672      0.36602
      0.52672    -43.87818     -0.33428
      0.36601     -0.33428    -45.90481
  FORCES: max atom, RMS     0.022449    0.010425
  FORCE total and by dimension    0.119773    0.022409
  Stress total and by dimension   78.818115   46.676580


--------------------------------------------------------------------------------------------------------


    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   :      61333.16 KBytes
  max/ min on nodes  :       5746.71       4786.77

    ORTHCH:  cpu time    0.24: real time    0.25
     LOOP+:  cpu time   10.41: real time   10.46


----------------------------------------- Iteration   73(   1)  ---------------------------------------


    POTLOK:  cpu time    0.03: real time    0.03
    SETDIJ:  cpu time    0.01: real time    0.01
     EDDAV:  cpu time    1.82: real time    1.83
       DOS:  cpu time    0.00: real time    0.00
    CHARGE:  cpu time    0.05: real time    0.05
    MIXING:  cpu time    0.00: real time    0.00
    --------------------------------------------
      LOOP:  cpu time    1.91: real time    1.92

 eigenvalue-minimisations  :  4176
 total energy-change (2. order) : 0.1164277E-03  (-0.1637228E-01)
 number of electron     863.9999995 magnetization 
 augmentation part      122.8603353 magnetization 

 Broyden mixing:
  rms(total) = 0.83515E-02    rms(broyden)= 0.83113E-02
  rms(prec ) = 0.84989E-02
  weight for this iteration     100.00

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      3158.96111844
  Ewald energy   TEWEN  =    -49543.23824615
  -Hartree energ DENC   =    -17288.51349242
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      3631.58917903
  PAW double counting   =    101756.48647069  -101752.73877503
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -8039.86209219
  atomic energy  EATOM  =     67142.68628395
  ---------------------------------------------------
  free energy    TOTEN  =      -934.62955368 eV

  energy without entropy =     -934.62955368  energy(sigma->0) =     -934.62955368


--------------------------------------------------------------------------------------------------------




----------------------------------------- Iteration   73(   2)  ---------------------------------------


    POTLOK:  cpu time    0.03: real time    0.03
    SETDIJ:  cpu time    0.01: real time    0.01
    EDDIAG:  cpu time    0.34: real time    0.34
  RMM-DIIS:  cpu time    0.72: real time    0.73
    ORTHCH:  cpu time    0.12: real time    0.12
       DOS:  cpu time    0.00: real time    0.00
    CHARGE:  cpu time    0.04: real time    0.05
    MIXING:  cpu time    0.00: real time    0.00
    --------------------------------------------
      LOOP:  cpu time    1.27: real time    1.28

 eigenvalue-minimisations  :  4176
 total energy-change (2. order) :-0.3782084E-03  (-0.4248468E-03)
 number of electron     863.9999995 magnetization 
 augmentation part      122.8603512 magnetization 

 Broyden mixing:
  rms(total) = 0.33394E-02    rms(broyden)= 0.33264E-02
  rms(prec ) = 0.35153E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.9679
  0.9679

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      3158.96111844
  Ewald energy   TEWEN  =    -49543.23824615
  -Hartree energ DENC   =    -17288.49102712
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      3631.58781121
  PAW double counting   =    101755.15711848  -101751.40939561
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -8039.88359509
  atomic energy  EATOM  =     67142.68628395
  ---------------------------------------------------
  free energy    TOTEN  =      -934.62993189 eV

  energy without entropy =     -934.62993189  energy(sigma->0) =     -934.62993189


--------------------------------------------------------------------------------------------------------




----------------------------------------- Iteration   73(   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    0.87
    ORTHCH:  cpu time    0.12: real time    0.12
       DOS:  cpu time    0.00: real time    0.00
    CHARGE:  cpu time    0.04: real time    0.05
    MIXING:  cpu time    0.00: real time    0.00
    --------------------------------------------
      LOOP:  cpu time    1.41: real time    1.42

 eigenvalue-minimisations  :  4960
 total energy-change (2. order) : 0.2822118E-04  (-0.1312079E-04)
 number of electron     863.9999995 magnetization 
 augmentation part      122.8603271 magnetization 

 Broyden mixing:
  rms(total) = 0.20809E-02    rms(broyden)= 0.20791E-02
  rms(prec ) = 0.22045E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.6367
  1.0468  2.2265

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      3158.96111844
  Ewald energy   TEWEN  =    -49543.23824615
  -Hartree energ DENC   =    -17288.48727547
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      3631.58776645
  PAW double counting   =    101754.79955932  -101751.05150114
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -8039.88760907
  atomic energy  EATOM  =     67142.68628395
  ---------------------------------------------------
  free energy    TOTEN  =      -934.62990367 eV

  energy without entropy =     -934.62990367  energy(sigma->0) =     -934.62990367


--------------------------------------------------------------------------------------------------------




----------------------------------------- Iteration   73(   4)  ---------------------------------------


    POTLOK:  cpu time    0.03: real time    0.03
    SETDIJ:  cpu time    0.01: real time    0.01
    EDDIAG:  cpu time    0.34: real time    0.34
  RMM-DIIS:  cpu time    0.81: real time    0.81
    ORTHCH:  cpu time    0.12: real time    0.12
       DOS:  cpu time    0.00: real time    0.00
    CHARGE:  cpu time    0.04: real time    0.05
    MIXING:  cpu time    0.00: real time    0.00
    --------------------------------------------
      LOOP:  cpu time    1.35: real time    1.36

 eigenvalue-minimisations  :  4282
 total energy-change (2. order) : 0.8726172E-05  (-0.6724428E-05)
 number of electron     863.9999995 magnetization 
 augmentation part      122.8602600 magnetization 

 Broyden mixing:
  rms(total) = 0.60113E-03    rms(broyden)= 0.60027E-03
  rms(prec ) = 0.63552E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.3436
  2.2091  0.9109  0.9109

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      3158.96111844
  Ewald energy   TEWEN  =    -49543.23824615
  -Hartree energ DENC   =    -17288.48686644
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      3631.58801653
  PAW double counting   =    101754.24277636  -101750.49410883
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -8039.88886880
  atomic energy  EATOM  =     67142.68628395
  ---------------------------------------------------
  free energy    TOTEN  =      -934.62989495 eV

  energy without entropy =     -934.62989495  energy(sigma->0) =     -934.62989495


--------------------------------------------------------------------------------------------------------




----------------------------------------- Iteration   73(   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    0.61: real time    0.61
    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    1.16: real time    1.16

 eigenvalue-minimisations  :  3086
 total energy-change (2. order) : 0.1072098E-05  (-0.3996181E-06)
 number of electron     863.9999995 magnetization 
 augmentation part      122.8602615 magnetization 

 Broyden mixing:
  rms(total) = 0.34703E-03    rms(broyden)= 0.34698E-03
  rms(prec ) = 0.36561E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.4358
  2.1967  0.9189  1.3137  1.3137

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      3158.96111844
  Ewald energy   TEWEN  =    -49543.23824615
  -Hartree energ DENC   =    -17288.48566559
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      3631.58789817
  PAW double counting   =    101754.18164018  -101750.43288268
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -8039.89004019
  atomic energy  EATOM  =     67142.68628395
  ---------------------------------------------------
  free energy    TOTEN  =      -934.62989387 eV

  energy without entropy =     -934.62989387  energy(sigma->0) =     -934.62989387


--------------------------------------------------------------------------------------------------------




----------------------------------------- Iteration   73(   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    0.65: real time    0.65
    ORTHCH:  cpu time    0.12: real time    0.12
       DOS:  cpu time    0.00: real time    0.00
    --------------------------------------------
      LOOP:  cpu time    1.14: real time    1.15

 eigenvalue-minimisations  :  3355
 total energy-change (2. order) :-0.1480512E-06  (-0.4075648E-06)
 number of electron     863.9999995 magnetization 
 augmentation part      122.8602615 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      3158.96111844
  Ewald energy   TEWEN  =    -49543.23824615
  -Hartree energ DENC   =    -17288.48507522
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      3631.58780225
  PAW double counting   =    101754.06301879  -101750.31409230
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -8039.89070379
  atomic energy  EATOM  =     67142.68628395
  ---------------------------------------------------
  free energy    TOTEN  =      -934.62989402 eV

  energy without entropy =     -934.62989402  energy(sigma->0) =     -934.62989402


--------------------------------------------------------------------------------------------------------




 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 -71.5082       2 -71.4696       3 -71.4837       4 -71.4837       5 -71.4695
       6 -71.5081       7 -71.5099       8 -71.4663       9 -71.4873      10 -71.4871
      11 -71.4662      12 -71.5098      13 -71.4959      14 -71.4557      15 -71.5084
      16 -71.5082      17 -71.4556      18 -71.4958      19 -71.4662      20 -71.4907
      21 -71.5055      22 -71.5058      23 -71.4905      24 -71.4661      25 -71.4924
      26 -71.4885      27 -71.5365      28 -71.5366      29 -71.4886      30 -71.4924
      31 -71.5095      32 -71.4836      33 -71.5125      34 -71.5127      35 -71.4838
      36 -71.5097      37 -71.7532      38 -71.7331      39 -71.6899      40 -71.6902
      41 -71.7336      42 -71.7538      43 -71.7321      44 -71.7282      45 -71.7047
      46 -71.7052      47 -71.7286      48 -71.7327      49 -71.7097      50 -71.7324
      51 -71.7062      52 -71.7068      53 -71.7327      54 -71.7103      55 -71.6960
      56 -71.6963      57 -71.6963      58 -71.6963      59 -71.6959      60 -71.6956
      61 -71.7548      62 -71.6958      63 -71.6940      64 -71.6940      65 -71.6954
      66 -71.7545      67 -71.7336      68 -71.6904      69 -71.6970      70 -71.6969
      71 -71.6902      72 -71.7334      73 -71.3140      74 -71.0890      75 -71.1492
      76 -71.1492      77 -71.0891      78 -71.3145      79 -44.6571      80 -44.5858
      81 -44.6199      82 -44.6199      83 -44.5859      84 -44.6575      85 -44.7049
      86 -44.5985      87 -44.6064      88 -44.6064      89 -44.5987      90 -44.7051
      91 -44.6138      92 -44.5917      93 -44.6362      94 -44.6362      95 -44.5917
      96 -44.6139      97 -44.7944      98 -44.9501      99 -44.8799     100 -44.9507
     101 -44.7946     102 -44.8806     103 -44.8381     104 -44.8657     105 -44.9027
     106 -44.9024     107 -44.8653     108 -44.8374     109 -86.5564     110 -86.5434
     111 -86.5351     112 -86.5353     113 -86.5434     114 -86.5564     115 -86.5829
     116 -86.5418     117 -86.5356     118 -86.5356     119 -86.5418     120 -86.5830
     121 -86.5644     122 -86.5380     123 -86.5472     124 -86.5472     125 -86.5380
     126 -86.5644     127 -35.7983     128 -35.7665     129 -36.2028     130 -36.2020
     131 -35.7666     132 -35.7983
 
 
 
 E-fermi :   2.0546     XC(G=0): -10.0062     alpha+bet :-11.5698


 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -36.0575      2.00000
      2     -36.0569      2.00000
      3     -36.0177      2.00000
      4     -36.0175      2.00000
      5     -35.9953      2.00000
      6     -35.9947      2.00000
      7     -35.9870      2.00000
      8     -35.9866      2.00000
      9     -35.9557      2.00000
     10     -35.9550      2.00000
     11     -35.9169      2.00000
     12     -35.9167      2.00000
     13     -35.8240      2.00000
     14     -35.8238      2.00000
     15     -35.7855      2.00000
     16     -35.7851      2.00000
     17     -35.7588      2.00000
     18     -35.7588      2.00000
     19     -35.7444      2.00000
     20     -35.7443      2.00000
     21     -35.7424      2.00000
     22     -35.7424      2.00000
     23     -35.7314      2.00000
     24     -35.7314      2.00000
     25     -35.7222      2.00000
     26     -35.7213      2.00000
     27     -35.7149      2.00000
     28     -35.7148      2.00000
     29     -35.7098      2.00000
     30     -35.7091      2.00000
     31     -18.3206      2.00000
     32     -18.3008      2.00000
     33     -18.2952      2.00000
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    252      -2.5790      2.00000
    253      -2.5619      2.00000
    254      -2.5364      2.00000
    255      -2.4924      2.00000
    256      -2.4771      2.00000
    257      -2.4632      2.00000
    258      -2.4519      2.00000
    259      -2.4488      2.00000
    260      -2.4336      2.00000
    261      -2.4248      2.00000
    262      -2.4190      2.00000
    263      -2.4144      2.00000
    264      -2.3734      2.00000
    265      -2.3722      2.00000
    266      -2.3448      2.00000
    267      -2.3438      2.00000
    268      -2.3338      2.00000
    269      -2.3299      2.00000
    270      -2.3222      2.00000
    271      -2.2805      2.00000
    272      -2.2763      2.00000
    273      -2.2074      2.00000
    274      -2.1450      2.00000
    275      -1.8729      2.00000
    276      -1.7360      2.00000
    277      -1.0635      2.00000
    278      -1.0028      2.00000
    279      -0.9965      2.00000
    280      -0.9787      2.00000
    281      -0.9781      2.00000
    282      -0.9737      2.00000
    283      -0.9530      2.00000
    284      -0.8405      2.00000
    285      -0.8383      2.00000
    286      -0.8150      2.00000
    287      -0.8003      2.00000
    288      -0.7945      2.00000
    289      -0.7770      2.00000
    290      -0.7736      2.00000
    291      -0.7514      2.00000
    292      -0.6861      2.00000
    293      -0.6759      2.00000
    294      -0.6182      2.00000
    295      -0.6134      2.00000
    296      -0.5932      2.00000
    297      -0.5818      2.00000
    298      -0.5781      2.00000
    299      -0.5636      2.00000
    300      -0.5503      2.00000
    301      -0.5478      2.00000
    302      -0.5368      2.00000
    303      -0.5251      2.00000
    304      -0.4899      2.00000
    305      -0.4851      2.00000
    306      -0.4840      2.00000
    307      -0.4736      2.00000
    308      -0.4672      2.00000
    309      -0.4578      2.00000
    310      -0.4536      2.00000
    311      -0.4311      2.00000
    312      -0.4239      2.00000
    313      -0.4154      2.00000
    314      -0.3986      2.00000
    315      -0.3966      2.00000
    316      -0.3488      2.00000
    317      -0.3454      2.00000
    318      -0.3337      2.00000
    319      -0.3202      2.00000
    320      -0.3155      2.00000
    321      -0.3064      2.00000
    322      -0.2963      2.00000
    323      -0.2830      2.00000
    324      -0.2536      2.00000
    325      -0.2491      2.00000
    326      -0.2425      2.00000
    327      -0.2086      2.00000
    328      -0.1977      2.00000
    329      -0.1953      2.00000
    330      -0.1558      2.00000
    331      -0.1038      2.00000
    332      -0.0934      2.00000
    333      -0.0482      2.00000
    334      -0.0467      2.00000
    335      -0.0434      2.00000
    336      -0.0308      2.00000
    337       0.0249      2.00000
    338       0.0470      2.00000
    339       0.0631      2.00000
    340       0.0930      2.00000
    341       0.1125      2.00000
    342       0.1163      2.00000
    343       0.1519      2.00000
    344       0.1525      2.00000
    345       0.1629      2.00000
    346       0.1660      2.00000
    347       0.1725      2.00000
    348       0.1871      2.00000
    349       0.2073      2.00000
    350       0.2207      2.00000
    351       0.2261      2.00000
    352       0.2331      2.00000
    353       0.2712      2.00000
    354       0.3096      2.00000
    355       0.3126      2.00000
    356       0.3375      2.00000
    357       0.3377      2.00000
    358       0.4192      2.00000
    359       0.4348      2.00000
    360       0.4536      2.00000
    361       0.4749      2.00000
    362       0.4958      2.00000
    363       0.5050      2.00000
    364       0.5092      2.00000
    365       0.5188      2.00000
    366       0.5625      2.00000
    367       0.8329      2.00000
    368       0.8770      2.00000
    369       0.9187      2.00000
    370       0.9279      2.00000
    371       0.9392      2.00000
    372       0.9594      2.00000
    373       0.9909      2.00000
    374       1.0353      2.00000
    375       1.0653      2.00000
    376       1.0683      2.00000
    377       1.0928      2.00000
    378       1.1023      2.00000
    379       1.1392      2.00000
    380       1.1475      2.00000
    381       1.1511      2.00000
    382       1.1673      2.00000
    383       1.1786      2.00000
    384       1.1810      2.00000
    385       1.1875      2.00000
    386       1.2138      2.00000
    387       1.2282      2.00000
    388       1.2295      2.00000
    389       1.2412      2.00000
    390       1.2432      2.00000
    391       1.2564      2.00000
    392       1.2692      2.00000
    393       1.2942      2.00000
    394       1.2959      2.00000
    395       1.3102      2.00000
    396       1.3168      2.00000
    397       1.3321      2.00000
    398       1.3448      2.00000
    399       1.3485      2.00000
    400       1.3651      2.00000
    401       1.3755      2.00000
    402       1.3895      2.00000
    403       1.4069      2.00000
    404       1.4121      2.00000
    405       1.4349      2.00000
    406       1.4430      2.00000
    407       1.4723      2.00000
    408       1.4753      2.00000
    409       1.4829      2.00000
    410       1.4839      2.00000
    411       1.5068      2.00000
    412       1.5189      2.00000
    413       1.5472      2.00000
    414       1.5508      2.00000
    415       1.5548      2.00000
    416       1.5677      2.00000
    417       1.5700      2.00000
    418       1.5833      2.00000
    419       1.5973      2.00000
    420       1.6027      2.00000
    421       1.6122      2.00000
    422       1.6319      2.00000
    423       1.6370      2.00000
    424       1.6586      2.00000
    425       1.6661      2.00000
    426       1.7392      2.00000
    427       1.7690      2.00000
    428       1.7836      2.00000
    429       1.7964      2.00000
    430       1.7999      2.00000
    431       1.8063      2.00000
    432       1.8174      2.00000
    433       7.6494      0.00000
    434       8.1101      0.00000
    435       8.1505      0.00000
    436       8.1812      0.00000
    437       8.1903      0.00000
    438       8.4209      0.00000
    439       8.4402      0.00000
    440       8.4499      0.00000
    441       8.4672      0.00000
    442       8.4800      0.00000
    443       8.5207      0.00000
    444       8.5512      0.00000
    445       8.5526      0.00000
    446       8.6021      0.00000
    447       8.6308      0.00000
    448       8.6521      0.00000
    449       8.6628      0.00000
    450       8.7613      0.00000
    451       8.7733      0.00000
    452       8.7912      0.00000
    453       8.8254      0.00000
    454       8.8486      0.00000
    455       8.8701      0.00000
    456       8.8722      0.00000
    457       8.8932      0.00000
    458       8.9052      0.00000
    459       8.9221      0.00000
    460       8.9288      0.00000
    461       8.9407      0.00000
    462       8.9744      0.00000
    463       8.9773      0.00000
    464       8.9872      0.00000
    465       9.0258      0.00000
    466       9.0763      0.00000
    467       9.0772      0.00000
    468       9.0923      0.00000
    469       9.1268      0.00000
    470       9.1465      0.00000
    471       9.1465      0.00000
    472       9.1607      0.00000
    473       9.1631      0.00000
    474       9.1775      0.00000
    475       9.2163      0.00000
    476       9.2292      0.00000
    477       9.2333      0.00000
    478       9.2467      0.00000
    479       9.2590      0.00000
    480       9.2772      0.00000
    481       9.3026      0.00000
    482       9.3223      0.00000
    483       9.3256      0.00000
    484       9.3468      0.00000
    485       9.3554      0.00000
    486       9.3573      0.00000
    487       9.3668      0.00000
    488       9.3793      0.00000
    489       9.3904      0.00000
    490       9.4032      0.00000
    491       9.4081      0.00000
    492       9.4134      0.00000
    493       9.4330      0.00000
    494       9.4395      0.00000
    495       9.4427      0.00000
    496       9.4428      0.00000
    497       9.4608      0.00000
    498       9.4671      0.00000
    499       9.4790      0.00000
    500       9.4873      0.00000
    501       9.4878      0.00000
    502       9.4998      0.00000
    503       9.5144      0.00000
    504       9.5478      0.00000
    505       9.5569      0.00000
    506       9.5792      0.00000
    507       9.5838      0.00000
    508       9.6132      0.00000
    509       9.6405      0.00000
    510       9.6521      0.00000
    511       9.6723      0.00000
    512       9.6898      0.00000
    513       9.7066      0.00000
    514       9.7084      0.00000
    515       9.7375      0.00000
    516       9.7513      0.00000
    517       9.7581      0.00000
    518       9.7867      0.00000
    519       9.8108      0.00000
    520       9.8381      0.00000
    521       9.8426      0.00000
    522       9.8691      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
 12.376 -15.074   0.024  -0.065  -0.044  -0.030   0.081   0.055
-15.074  18.381  -0.031   0.082   0.055   0.039  -0.104  -0.070
  0.024  -0.031  -8.567   0.026   0.020  10.309  -0.035  -0.027
 -0.065   0.082   0.026  -8.642  -0.054  -0.035  10.409   0.072
 -0.044   0.055   0.020  -0.054  -8.600  -0.027   0.072  10.352
 -0.030   0.039  10.309  -0.035  -0.027 -12.256   0.047   0.037
  0.081  -0.104  -0.035  10.409   0.072   0.047 -12.390  -0.097
  0.055  -0.070  -0.027   0.072  10.352   0.037  -0.097 -12.314
 total augmentation occupancy for first ion, spin component:           1
  2.917   0.521  -0.089   0.245   0.168  -0.039   0.108   0.074
  0.521   0.138  -0.084   0.230   0.156  -0.021   0.060   0.040
 -0.089  -0.084   2.209  -0.037  -0.044   0.263  -0.036  -0.031
  0.245   0.230  -0.037   2.372   0.112  -0.036   0.374   0.081
  0.168   0.156  -0.044   0.112   2.263  -0.031   0.081   0.308
 -0.039  -0.021   0.263  -0.036  -0.031   0.036  -0.011  -0.009
  0.108   0.060  -0.036   0.374   0.081  -0.011   0.069   0.024
  0.074   0.040  -0.031   0.081   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    0.44: real time    0.44
    STRESS:  cpu time    1.33: real time    1.33
    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  3158.96112  3158.96112  3158.96112
  Ewald  -16834.26710-16853.90980-15855.52993    15.73858    33.20314   -50.01869
  Hartree  5620.44499  5610.42746  6057.61486     7.66204    17.79094    -9.49304
  E(xc)   -4053.14536 -4053.27002 -4048.53948     0.05295     0.02661    -0.26577
  Local   -2047.66778 -2023.64489 -3384.31889   -22.48508   -50.99792    42.52741
  n-local -2180.16906 -2181.03520 -2195.66019    -0.06628     0.48922     0.55249
  augment  1163.92573  1164.39676  1164.12965    -0.01695    -0.03663     1.03172
  Kinetic 15125.22686 15134.18056 15057.41562    -0.35596    -0.80389    16.02736
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total     -46.69060   -43.89400   -45.92724     0.52931    -0.32854     0.36149
  in kB     -45.65748   -42.92276   -44.91101     0.51760    -0.32127     0.35349
  external pressure =      -44.50 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
 -----------------------------------------------------------------------------------------------
   0.860E+02 -.148E+01 0.100E+03   -.104E+03 0.113E+02 -.127E+03   0.178E+02 -.981E+01 0.264E+02   0.147E-03 -.128E-03 0.161E-03
   0.843E+02 -.259E+01 0.916E+02   -.998E+02 0.139E+02 -.119E+03   0.155E+02 -.113E+02 0.276E+02   0.509E-04 0.533E-04 -.558E-04
   0.936E+02 0.560E+01 0.112E+03   -.112E+03 0.331E+01 -.139E+03   0.181E+02 -.891E+01 0.268E+02   0.347E-04 0.472E-04 -.246E-03
   -.936E+02 -.559E+01 -.112E+03   0.112E+03 -.332E+01 0.139E+03   -.181E+02 0.891E+01 -.268E+02   0.601E-05 0.637E-04 0.241E-03
   -.844E+02 0.258E+01 -.916E+02   0.998E+02 -.138E+02 0.119E+03   -.155E+02 0.113E+02 -.276E+02   0.758E-05 0.524E-04 0.532E-04
   -.860E+02 0.148E+01 -.100E+03   0.104E+03 -.113E+02 0.127E+03   -.178E+02 0.981E+01 -.264E+02   -.928E-04 0.251E-03 -.149E-03
   -.443E+02 0.733E+02 0.998E+02   0.439E+02 -.924E+02 -.128E+03   0.466E+00 0.192E+02 0.277E+02   -.246E-03 -.542E-04 0.721E-04
   -.403E+02 0.735E+02 0.927E+02   0.386E+02 -.925E+02 -.120E+03   0.168E+01 0.190E+02 0.277E+02   -.939E-04 -.787E-04 -.910E-04
   -.512E+02 0.773E+02 0.111E+03   0.521E+02 -.970E+02 -.138E+03   -.857E+00 0.197E+02 0.270E+02   -.248E-03 -.110E-03 -.196E-03
   0.513E+02 -.773E+02 -.111E+03   -.521E+02 0.970E+02 0.138E+03   0.858E+00 -.197E+02 -.270E+02   0.128E-03 0.817E-04 0.197E-03
   0.403E+02 -.735E+02 -.927E+02   -.386E+02 0.925E+02 0.120E+03   -.169E+01 -.190E+02 -.277E+02   -.469E-04 0.690E-04 0.831E-04
   0.444E+02 -.732E+02 -.998E+02   -.439E+02 0.924E+02 0.128E+03   -.470E+00 -.191E+02 -.277E+02   0.103E-03 0.324E-04 -.679E-04
   -.425E+02 -.768E+02 0.991E+02   0.598E+02 0.860E+02 -.127E+03   -.173E+02 -.920E+01 0.275E+02   0.265E-04 -.490E-04 0.226E-03
   -.434E+02 -.720E+02 0.929E+02   0.606E+02 0.797E+02 -.121E+03   -.173E+02 -.777E+01 0.278E+02   -.154E-03 -.136E-03 0.374E-03
   -.420E+02 -.843E+02 0.111E+03   0.590E+02 0.947E+02 -.138E+03   -.170E+02 -.103E+02 0.270E+02   -.714E-04 -.476E-04 -.145E-03
   0.420E+02 0.843E+02 -.111E+03   -.590E+02 -.946E+02 0.138E+03   0.170E+02 0.103E+02 -.270E+02   0.151E-03 -.397E-04 0.141E-03
   0.434E+02 0.720E+02 -.928E+02   -.606E+02 -.797E+02 0.121E+03   0.173E+02 0.777E+01 -.278E+02   0.237E-03 0.366E-04 -.380E-03
   0.425E+02 0.768E+02 -.991E+02   -.598E+02 -.860E+02 0.127E+03   0.173E+02 0.920E+01 -.275E+02   0.520E-04 -.589E-04 -.224E-03
   -.860E+02 -.170E+01 0.974E+02   0.102E+03 -.876E+01 -.125E+03   -.159E+02 0.105E+02 0.276E+02   -.154E-03 0.158E-03 0.702E-03
   -.104E+03 -.790E+01 0.106E+03   0.122E+03 -.862E+00 -.132E+03   -.183E+02 0.875E+01 0.266E+02   -.434E-04 -.122E-03 0.116E-03
   -.884E+02 -.399E+01 0.106E+03   0.104E+03 -.647E+01 -.133E+03   -.158E+02 0.105E+02 0.274E+02   -.435E-04 0.202E-03 -.530E-03
   0.884E+02 0.399E+01 -.106E+03   -.104E+03 0.647E+01 0.133E+03   0.158E+02 -.105E+02 -.274E+02   0.100E-03 -.802E-04 0.527E-03
   0.104E+03 0.788E+01 -.106E+03   -.122E+03 0.874E+00 0.132E+03   0.183E+02 -.875E+01 -.266E+02   0.883E-04 0.215E-03 -.962E-04
   0.860E+02 0.170E+01 -.974E+02   -.102E+03 0.875E+01 0.125E+03   0.159E+02 -.105E+02 -.276E+02   0.206E-03 -.312E-04 -.714E-03
   0.441E+02 -.765E+02 0.910E+02   -.428E+02 0.962E+02 -.118E+03   -.127E+01 -.197E+02 0.269E+02   0.212E-05 0.596E-04 0.559E-03
   0.594E+02 -.867E+02 0.105E+03   -.606E+02 0.107E+03 -.132E+03   0.120E+01 -.203E+02 0.266E+02   -.132E-03 0.222E-05 0.262E-04
   0.473E+02 -.794E+02 0.108E+03   -.481E+02 0.995E+02 -.135E+03   0.832E+00 -.201E+02 0.269E+02   0.117E-04 0.527E-04 -.585E-03
   -.473E+02 0.794E+02 -.108E+03   0.481E+02 -.995E+02 0.135E+03   -.836E+00 0.201E+02 -.269E+02   -.151E-03 -.711E-04 0.578E-03
   -.594E+02 0.867E+02 -.105E+03   0.606E+02 -.107E+03 0.132E+03   -.121E+01 0.203E+02 -.266E+02   0.750E-05 -.184E-04 -.134E-04
   -.441E+02 0.765E+02 -.910E+02   0.428E+02 -.962E+02 0.118E+03   0.127E+01 0.197E+02 -.269E+02   -.132E-03 -.790E-04 -.563E-03
   0.440E+02 0.764E+02 0.894E+02   -.615E+02 -.853E+02 -.116E+03   0.175E+02 0.900E+01 0.268E+02   0.729E-04 -.105E-03 0.605E-03
   0.457E+02 0.946E+02 0.105E+03   -.625E+02 -.106E+03 -.132E+03   0.168E+02 0.115E+02 0.265E+02   0.107E-03 -.404E-04 -.166E-03
   0.406E+02 0.808E+02 0.108E+03   -.570E+02 -.916E+02 -.135E+03   0.165E+02 0.108E+02 0.270E+02   -.173E-04 -.125E-03 -.756E-03
   -.406E+02 -.807E+02 -.108E+03   0.570E+02 0.916E+02 0.135E+03   -.165E+02 -.108E+02 -.270E+02   0.100E-03 0.194E-04 0.747E-03
   -.457E+02 -.946E+02 -.105E+03   0.625E+02 0.106E+03 0.132E+03   -.168E+02 -.115E+02 -.265E+02   -.341E-04 -.404E-04 0.190E-03
   -.440E+02 -.764E+02 -.894E+02   0.615E+02 0.854E+02 0.116E+03   -.175E+02 -.900E+01 -.268E+02   0.394E-05 -.165E-05 -.622E-03
   -.607E+02 -.285E+02 -.554E+01   0.861E+02 0.484E+02 0.590E+01   -.253E+02 -.199E+02 -.363E+00   -.180E-03 -.326E-04 0.482E-03
   -.646E+02 -.212E+02 -.797E+01   0.904E+02 0.401E+02 0.776E+01   -.258E+02 -.188E+02 0.202E+00   0.872E-05 -.584E-04 0.297E-04
   -.646E+02 -.282E+02 0.411E+01   0.905E+02 0.478E+02 -.349E+01   -.259E+02 -.196E+02 -.616E+00   -.658E-04 0.272E-04 -.345E-03
   0.646E+02 0.282E+02 -.411E+01   -.906E+02 -.478E+02 0.349E+01   0.259E+02 0.196E+02 0.616E+00   -.494E-05 -.122E-03 0.328E-03
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 -----------------------------------------------------------------------------------------------
   0.556E-01 0.520E-02 0.259E-01   0.695E-13 0.553E-12 0.426E-12   -.544E-01 -.557E-02 -.274E-01   0.524E-05 0.327E-04 -.824E-05
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      2.81320      0.68627      0.50655        -0.008788      0.008252     -0.001530
      2.94786      0.74567      7.35946        -0.010618     -0.001462     -0.000536
      2.80610      0.66373     14.32623         0.001026      0.003369      0.005634
      1.97134      7.60866      6.40843        -0.001245     -0.003701     -0.005500
      1.82963      7.52672     13.37508         0.011094      0.001469      0.000446
      1.96447      7.58625     20.22794         0.009107     -0.007827      0.001430
      7.50014      2.15458      0.45546         0.001780      0.006094      0.001456
      7.44025      2.17951      7.36452        -0.005133      0.011401      0.000029
      7.55132      2.13031     14.31098        -0.002093      0.001772     -0.006051
     -2.77375      6.14216      6.42359         0.002108     -0.002080      0.005012
     -2.66271      6.09296     13.37000         0.004688     -0.010972      0.000472
     -2.72266      6.11790     20.27911        -0.002655     -0.006970     -0.002106
      3.95244      5.40385      0.44727         0.006738      0.001164      0.008478
      3.94734      5.34451      7.35824         0.003573     -0.003626      0.003141
      3.94387      5.44804     14.29398         0.003168     -0.001187      0.008821
      0.83369      2.82443      6.44059        -0.003289      0.001182     -0.009450
      0.83023      2.92789     13.37634        -0.002934      0.003389     -0.003893
      0.82493      2.86851     20.28729        -0.005421     -0.000899     -0.009812
      1.85957      7.54991      3.90444        -0.002385     -0.003363      0.005135
      1.97488      7.61641     10.87987        -0.010040     -0.004620     -0.002754
      1.84716      7.54078     17.72620        -0.007196      0.004018      0.008279
      2.93024      0.73157      3.00830         0.006935     -0.003481     -0.007896
      2.80257      0.65593      9.85462         0.009666      0.005100      0.003616
      2.91813      0.72250     16.83027         0.001828      0.003352     -0.005272
     -2.68690      6.12304      3.92579         0.000075     -0.004041      0.001222
     -2.78784      6.17550     10.87232        -0.005633      0.002978     -0.003696
     -2.77955      6.18191     17.77471         0.000622      0.006487     -0.001351
      7.55702      2.09068      2.95986        -0.001298     -0.007262      0.002081
      7.56542      2.09697      9.86220         0.004888     -0.003321      0.003985
      7.46454      2.14939     16.80873         0.000025      0.003730     -0.000602
      0.82829      2.88456      3.93929        -0.007858      0.001059      0.010732
      0.82841      2.74732     10.88027        -0.004138     -0.002941      0.009250
      0.83618      2.77361     17.78365        -0.002328     -0.002867      0.014186
      3.94133      5.49874      2.95092         0.002329      0.002252     -0.014569
      3.94915      5.52511      9.85428         0.004629      0.002719     -0.008387
      3.94926      5.38773     16.79522         0.008347     -0.000373     -0.009458
     -0.85431      4.03177      1.73890         0.007551      0.003979     -0.003465
     -0.84047      4.02227      8.63399        -0.000165      0.003479     -0.007431
     -0.84872      4.03817     15.57857         0.003256      0.002534      0.000786
      5.62641      4.23429      5.15598        -0.005127     -0.004174     -0.000972
      5.61805      4.25018     12.10058        -0.000907     -0.004018      0.007018
      5.63180      4.24068     18.99558        -0.008961     -0.004402      0.003963
      1.70691      5.51090      1.70144        -0.006857      0.003401      0.000979
      1.71261      5.53872      8.62145        -0.005861      0.001899     -0.001240
      1.70758      5.50694     15.54638        -0.006946      0.004914     -0.004540
      3.06991      2.76545      5.18817         0.010039     -0.005882      0.004504
      3.06498      2.73370     12.11309         0.006718     -0.002370      0.001283
      3.07055      2.76165     19.03312         0.009264     -0.004265     -0.000279
     -0.87912      6.98595      1.73730        -0.003175      0.006888      0.010378
     -0.87217      6.98431      8.61493        -0.001722      0.001785      0.005644
     -0.85455      6.99544     15.56102        -0.004304     -0.000862      0.004005
      5.63222      1.27696      5.17354         0.003011      0.003910     -0.004123
      5.64972      1.28810     12.11969         0.001863     -0.000261     -0.006228
      5.65665      1.28647     18.99723         0.003002     -0.004624     -0.010379
      5.03074      1.01138      1.66689         0.003610      0.007658      0.006470
      5.03254      1.01520      8.71721        -0.001579      0.002201     -0.003648
      5.01307      1.04159     15.49682        -0.000356      0.005932     -0.002025
     -0.23561      7.23087      5.23770         0.002623     -0.004792      0.001648
     -0.25503      7.25725     12.01743         0.001847     -0.001689      0.003098
     -0.25320      7.26104     19.06781        -0.003475     -0.006804     -0.006441
      6.14601      3.80665      1.77024        -0.005778     -0.008296      0.003742
      6.15154      3.84812      8.71491         0.001663     -0.001065     -0.001107
      6.14592      3.84177     15.52014         0.000140     -0.000281      0.007870
     -1.36827      4.43070      5.21448        -0.000087      0.000346     -0.008087
     -1.37398      4.42437     12.01965        -0.002421      0.001017      0.001080
     -1.36856      4.46590     18.96425         0.005480      0.007510     -0.003831
      3.17732      3.41294      1.75656         0.001889     -0.006599      0.003998
      3.14458      3.40873      8.72721         0.002732      0.001654      0.000646
      3.15265      3.39048     15.51833         0.006000     -0.003804     -0.005588
      1.62494      4.88192      5.21615        -0.006290      0.002837      0.005268
      1.63295      4.86365     12.00738        -0.002241     -0.001375     -0.000815
      1.60000      4.85945     18.97797        -0.001383      0.006290     -0.003373
      0.05699      0.00331      1.60808        -0.007516      0.004661     -0.004728
      0.00090      0.00273      8.26590         0.006275     -0.003110      0.001242
     -4.79124      8.26764     15.79572         0.000651     -0.000797     -0.004603
      0.01656      0.00479      4.93888        -0.000349      0.000694      0.003524
     -4.77559      8.26972     12.46862        -0.006088      0.003010     -0.000295
     -0.05577     -0.00337     19.12653         0.006689     -0.004724      0.006069
      1.20770      2.13675      1.77865         0.003684     -0.002103     -0.001509
      1.18820      2.04226      8.65064        -0.004563      0.002427      0.003367
      1.18474      2.07036     15.54846        -0.000192      0.006040     -0.000816
      3.59276      6.20203      5.18607         0.000053     -0.005717      0.001224
      3.58931      6.23019     12.08389         0.004431     -0.002438     -0.003148
      3.56976      6.13538     18.95583        -0.004123      0.002254      0.001386
      7.19008     -0.00933      1.72042        -0.007982     -0.003136      0.008708
      7.19340      0.00214      8.64533         0.001742      0.001043     -0.000413
      7.14192      0.00417     15.53804         0.002372     -0.002406     -0.009886
      2.41168     -0.00414      5.19649        -0.002648      0.002257      0.009886
     -2.41592      8.27033     12.08923        -0.001355     -0.001329      0.000252
      2.36332      0.00930     19.01435         0.008099      0.002929     -0.009090
     -3.56045      6.15136      1.76401         0.005014      0.001628     -0.007533
      5.95503      6.22743      8.64494        -0.002810     -0.001246      0.002500
     -3.57953      6.20409     15.53777        -0.005194      0.002305      0.003583
     -1.19509      2.06839      5.19678         0.005439     -0.002283     -0.003600
     -1.17747      2.04506     12.08962         0.003007      0.001514     -0.002508
     -1.21427      2.12117     18.97052        -0.004634     -0.001003      0.007411
      0.00000      5.49834      6.92753        -0.004315     -0.006188      0.002414
     -0.00004      5.50798     13.81185        -0.000043      0.000308      0.002362
     -0.02197      5.50035      0.01175         0.006545      0.002705     -0.002350
      4.77764      2.76447      6.92271        -0.000121     -0.000253     -0.002406
      4.77762      2.77416     13.80702         0.004247      0.006013     -0.002057
      4.79940      2.77204     20.72285        -0.006495     -0.002732      0.002246
      4.76061      2.70703      3.47093        -0.007232      0.003926      0.004234
      4.78208      2.75082     10.40374        -0.003468      0.003188      0.001847
      4.77049      2.74487     17.27320        -0.004003     -0.008576      0.006036
      0.00700      5.52753      3.46139         0.003969      0.008560     -0.006616
     -0.00448      5.52169     10.33080         0.003234     -0.003396     -0.001564
      0.01692      5.56549     17.26361         0.007212     -0.003985     -0.003948
      3.66899      0.24640      1.72763        -0.004292     -0.004328     -0.008514
      3.67531      0.24572      8.63678         0.008988      0.001333     -0.002943
      3.66547      0.25162     15.55246        -0.007916     -0.006729      0.007962
      1.11207      8.02083      5.18215         0.007650      0.003050     -0.007694
      1.10221      8.02672     12.09776        -0.009304     -0.003430      0.003117
      1.10851      8.02608     19.00692         0.004859      0.000204      0.008100
      7.50749      3.03941      1.73121         0.004110      0.008101      0.000813
      7.49742      3.05783      8.64347         0.004985     -0.002061      0.009358
      7.50027      3.06291     15.55248        -0.001221      0.003060     -0.007117
     -2.72264      5.20955      5.18207         0.002853     -0.001525      0.007757
     -2.71989      5.21464     12.09106        -0.002247      0.002406     -0.009486
     -2.73008      5.23307     19.00331        -0.001091     -0.005725     -0.000762
      3.16191      4.97581      1.71341        -0.013481     -0.013359     -0.003830
      3.15557      4.96871      8.64025        -0.002190      0.005638     -0.005466
      3.15239      4.95241     15.53549        -0.006949     -0.003554     -0.000067
      1.62517      3.31996      5.19902         0.004100      0.005056     -0.000198
      1.62204      3.30368     12.09432        -0.000744     -0.004726      0.005160
      1.61556      3.29657     19.02117         0.009565      0.014907      0.004002
      0.04551      0.00835      3.95936         0.001585      0.002340     -0.003778
     -4.77379      8.26864     13.44672        -0.004280      0.001381      0.000501
      9.10477     -0.03379     20.02245         0.000224     -0.003136     -0.010106
      0.44702      0.03362      0.71150         0.000333      0.003178      0.008953
     -0.00074      0.00372      7.28782         0.003959     -0.001269     -0.001268
     -4.82027      8.26408     16.77520        -0.001652     -0.002316      0.004940
 -----------------------------------------------------------------------------------
    total drift:                                0.001164     -0.000335     -0.001565


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -934.62989402 eV

  energy  without entropy=     -934.62989402  energy(sigma->0) =     -934.62989402
 
 d Force = 0.2233103E-03[ 0.153E-03, 0.294E-03]  d Energy = 0.2237494E-03-0.439E-06
 d Force = 0.1054999E+00[ 0.106E+00, 0.105E+00]  d Ewald  = 0.1054998E+00 0.597E-07


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.04: real time    0.04


--------------------------------------------------------------------------------------------------------


 stress matrix after NEB project (eV)
    -46.69060      0.52931      0.36149
      0.52931    -43.89400     -0.32854
      0.36149     -0.32854    -45.92724
  FORCES: max atom, RMS     0.019362    0.008802
  FORCE total and by dimension    0.101130    0.014907
  Stress total and by dimension   78.848236   46.690599
 Conjugate gradient step on ions:
 trial-energy change:   -0.000224  1 .order   -0.000223   -0.000294   -0.000153
  (g-gl).g = 0.330E-03      g.g   = 0.277E-03  gl.gl    = 0.498E-03
 g(Force)  = 0.277E-03   g(Stress)= 0.000E+00 ortho     = 0.141E-04
 gamma     =   0.66183
 trial     =   1.02634
 opt step  =   2.14180  (harmonic =   2.14180) maximal distance =0.00196562
 next E    =  -934.629977   (d E  =  -0.00031)


--------------------------------------------------------------------------------------------------------


    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   :      61333.88 KBytes
  max/ min on nodes  :       5746.22       4787.46

    ORTHCH:  cpu time    0.25: real time    0.25
     LOOP+:  cpu time   10.51: real time   10.56


----------------------------------------- Iteration   74(   1)  ---------------------------------------


    POTLOK:  cpu time    0.03: real time    0.03
    SETDIJ:  cpu time    0.01: real time    0.01
     EDDAV:  cpu time    1.74: real time    1.75
       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    1.83: real time    1.83

 eigenvalue-minimisations  :  4176
 total energy-change (2. order) : 0.3049024E-03  (-0.1932101E-01)
 number of electron     863.9999992 magnetization 
 augmentation part      122.8601112 magnetization 

 Broyden mixing:
  rms(total) = 0.91210E-02    rms(broyden)= 0.90775E-02
  rms(prec ) = 0.92812E-02
  weight for this iteration     100.00

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      3158.96111844
  Ewald energy   TEWEN  =    -49543.35334156
  -Hartree energ DENC   =    -17288.41763304
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      3631.58559763
  PAW double counting   =    101754.05573745  -101750.30677931
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -8039.84057252
  atomic energy  EATOM  =     67142.68628395
  ---------------------------------------------------
  free energy    TOTEN  =      -934.62958897 eV

  energy without entropy =     -934.62958897  energy(sigma->0) =     -934.62958897


--------------------------------------------------------------------------------------------------------




----------------------------------------- Iteration   74(   2)  ---------------------------------------


    POTLOK:  cpu time    0.03: real time    0.03
    SETDIJ:  cpu time    0.01: real time    0.01
    EDDIAG:  cpu time    0.34: real time    0.34
  RMM-DIIS:  cpu time    0.72: real time    0.73
    ORTHCH:  cpu time    0.12: real time    0.12
       DOS:  cpu time    0.00: real time    0.00
    CHARGE:  cpu time    0.05: real time    0.05
    MIXING:  cpu time    0.00: real time    0.00
    --------------------------------------------
      LOOP:  cpu time    1.27: real time    1.28

 eigenvalue-minimisations  :  4176
 total energy-change (2. order) :-0.4508337E-03  (-0.5052781E-03)
 number of electron     863.9999992 magnetization 
 augmentation part      122.8601342 magnetization 

 Broyden mixing:
  rms(total) = 0.35998E-02    rms(broyden)= 0.35856E-02
  rms(prec ) = 0.37888E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.9754
  0.9754

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      3158.96111844
  Ewald energy   TEWEN  =    -49543.35334156
  -Hartree energ DENC   =    -17288.39224876
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      3631.58402801
  PAW double counting   =    101752.56237678  -101748.81340408
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -8039.86485258
  atomic energy  EATOM  =     67142.68628395
  ---------------------------------------------------
  free energy    TOTEN  =      -934.63003980 eV

  energy without entropy =     -934.63003980  energy(sigma->0) =     -934.63003980


--------------------------------------------------------------------------------------------------------




----------------------------------------- Iteration   74(   3)  ---------------------------------------


    POTLOK:  cpu time    0.03: real time    0.03
    SETDIJ:  cpu time    0.01: real time    0.01
    EDDIAG:  cpu time    0.34: real time    0.34
  RMM-DIIS:  cpu time    0.88: real time    0.88
    ORTHCH:  cpu time    0.12: real time    0.12
       DOS:  cpu time    0.00: real time    0.00
    CHARGE:  cpu time    0.05: real time    0.05
    MIXING:  cpu time    0.00: real time    0.00
    --------------------------------------------
      LOOP:  cpu time    1.42: real time    1.43

 eigenvalue-minimisations  :  5041
 total energy-change (2. order) : 0.3476875E-04  (-0.1633243E-04)
 number of electron     863.9999992 magnetization 
 augmentation part      122.8601059 magnetization 

 Broyden mixing:
  rms(total) = 0.22435E-02    rms(broyden)= 0.22416E-02
  rms(prec ) = 0.23771E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.6452
  1.0473  2.2432

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      3158.96111844
  Ewald energy   TEWEN  =    -49543.35334156
  -Hartree energ DENC   =    -17288.38856789
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      3631.58400121
  PAW double counting   =    101752.16633105  -101748.41698402
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -8039.86884621
  atomic energy  EATOM  =     67142.68628395
  ---------------------------------------------------
  free energy    TOTEN  =      -934.63000504 eV

  energy without entropy =     -934.63000504  energy(sigma->0) =     -934.63000504


--------------------------------------------------------------------------------------------------------




----------------------------------------- Iteration   74(   4)  ---------------------------------------


    POTLOK:  cpu time    0.03: real time    0.03
    SETDIJ:  cpu time    0.01: real time    0.01
    EDDIAG:  cpu time    0.34: real time    0.34
  RMM-DIIS:  cpu time    0.79: real time    0.79
    ORTHCH:  cpu time    0.12: real time    0.12
       DOS:  cpu time    0.00: real time    0.00
    CHARGE:  cpu time    0.04: real time    0.05
    MIXING:  cpu time    0.00: real time    0.00
    --------------------------------------------
      LOOP:  cpu time    1.33: real time    1.34

 eigenvalue-minimisations  :  4388
 total energy-change (2. order) : 0.9660420E-05  (-0.7939154E-05)
 number of electron     863.9999992 magnetization 
 augmentation part      122.8600280 magnetization 

 Broyden mixing:
  rms(total) = 0.63356E-03    rms(broyden)= 0.63264E-03
  rms(prec ) = 0.66996E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.3493
  2.2388  0.9045  0.9045

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      3158.96111844
  Ewald energy   TEWEN  =    -49543.35334156
  -Hartree energ DENC   =    -17288.38873483
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      3631.58430715
  PAW double counting   =    101751.55886726  -101747.80882059
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -8039.86967519
  atomic energy  EATOM  =     67142.68628395
  ---------------------------------------------------
  free energy    TOTEN  =      -934.62999538 eV

  energy without entropy =     -934.62999538  energy(sigma->0) =     -934.62999538


--------------------------------------------------------------------------------------------------------




----------------------------------------- Iteration   74(   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    0.70: real time    0.71
    ORTHCH:  cpu time    0.12: real time    0.12
       DOS:  cpu time    0.00: real time    0.00
    CHARGE:  cpu time    0.04: real time    0.04
    MIXING:  cpu time    0.00: real time    0.00
    --------------------------------------------
      LOOP:  cpu time    1.25: real time    1.26

 eigenvalue-minimisations  :  3648
 total energy-change (2. order) : 0.1047651E-05  (-0.6296177E-06)
 number of electron     863.9999992 magnetization 
 augmentation part      122.8600266 magnetization 

 Broyden mixing:
  rms(total) = 0.37809E-03    rms(broyden)= 0.37803E-03
  rms(prec ) = 0.39849E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.4452
  2.2158  0.9117  1.3266  1.3266

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      3158.96111844
  Ewald energy   TEWEN  =    -49543.35334156
  -Hartree energ DENC   =    -17288.38725339
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      3631.58416714
  PAW double counting   =    101751.49048464  -101747.74033382
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -8039.87111971
  atomic energy  EATOM  =     67142.68628395
  ---------------------------------------------------
  free energy    TOTEN  =      -934.62999433 eV

  energy without entropy =     -934.62999433  energy(sigma->0) =     -934.62999433


--------------------------------------------------------------------------------------------------------




----------------------------------------- Iteration   74(   6)  ---------------------------------------


    POTLOK:  cpu time    0.03: real time    0.03
    SETDIJ:  cpu time    0.01: real time    0.01
    EDDIAG:  cpu time    0.34: real time    0.34
  RMM-DIIS:  cpu time    0.71: real time    0.71
    ORTHCH:  cpu time    0.12: real time    0.12
       DOS:  cpu time    0.00: real time    0.00
    --------------------------------------------
      LOOP:  cpu time    1.20: real time    1.21

 eigenvalue-minimisations  :  3688
 total energy-change (2. order) :-0.2147426E-06  (-0.5134422E-06)
 number of electron     863.9999992 magnetization 
 augmentation part      122.8600266 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      3158.96111844
  Ewald energy   TEWEN  =    -49543.35334156
  -Hartree energ DENC   =    -17288.38649883
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      3631.58405005
  PAW double counting   =    101751.36156198  -101747.61116730
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -8039.87200126
  atomic energy  EATOM  =     67142.68628395
  ---------------------------------------------------
  free energy    TOTEN  =      -934.62999454 eV

  energy without entropy =     -934.62999454  energy(sigma->0) =     -934.62999454


--------------------------------------------------------------------------------------------------------




 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 -71.5062       2 -71.4710       3 -71.4840       4 -71.4830       5 -71.4703
       6 -71.5055       7 -71.5096       8 -71.4674       9 -71.4864      10 -71.4856
      11 -71.4668      12 -71.5086      13 -71.4946      14 -71.4553      15 -71.5099
      16 -71.5089      17 -71.4546      18 -71.4935      19 -71.4666      20 -71.4922
      21 -71.5066      22 -71.5076      23 -71.4925      24 -71.4673      25 -71.4945
      26 -71.4871      27 -71.5357      28 -71.5365      29 -71.4878      30 -71.4953
      31 -71.5088      32 -71.4839      33 -71.5124      34 -71.5133      35 -71.4849
      36 -71.5100      37 -71.7497      38 -71.7341      39 -71.6896      40 -71.6922
      41 -71.7365      42 -71.7528      43 -71.7279      44 -71.7297      45 -71.7042
      46 -71.7069      47 -71.7320      48 -71.7309      49 -71.7073      50 -71.7315
      51 -71.7054      52 -71.7084      53 -71.7335      54 -71.7101      55 -71.6973
      56 -71.6963      57 -71.6987      58 -71.6974      59 -71.6951      60 -71.6955
      61 -71.7551      62 -71.6963      63 -71.6948      64 -71.6935      65 -71.6947
      66 -71.7534      67 -71.7319      68 -71.6927      69 -71.6968      70 -71.6954
      71 -71.6915      72 -71.7304      73 -71.3125      74 -71.0895      75 -71.1491
      76 -71.1490      77 -71.0897      78 -71.3129      79 -44.6552      80 -44.5874
      81 -44.6197      82 -44.6198      83 -44.5877      84 -44.6558      85 -44.7042
      86 -44.5992      87 -44.6079      88 -44.6079      89 -44.5995      90 -44.7044
      91 -44.6131      92 -44.5908      93 -44.6361      94 -44.6361      95 -44.5908
      96 -44.6133      97 -44.7944      98 -44.9500      99 -44.8768     100 -44.9524
     101 -44.7963     102 -44.8796     103 -44.8389     104 -44.8676     105 -44.9033
     106 -44.9009     107 -44.8657     108 -44.8361     109 -86.5565     110 -86.5440
     111 -86.5358     112 -86.5358     113 -86.5439     114 -86.5564     115 -86.5821
     116 -86.5423     117 -86.5363     118 -86.5362     119 -86.5422     120 -86.5820
     121 -86.5628     122 -86.5392     123 -86.5475     124 -86.5473     125 -86.5390
     126 -86.5627     127 -35.8001     128 -35.7671     129 -36.1948     130 -36.1954
     131 -35.7676     132 -35.8011
 
 
 
 E-fermi :   2.0541     XC(G=0): -10.0062     alpha+bet :-11.5698


 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -36.0591      2.00000
      2     -36.0567      2.00000
      3     -36.0182      2.00000
      4     -36.0158      2.00000
      5     -35.9945      2.00000
      6     -35.9918      2.00000
      7     -35.9889      2.00000
      8     -35.9869      2.00000
      9     -35.9565      2.00000
     10     -35.9537      2.00000
     11     -35.9186      2.00000
     12     -35.9166      2.00000
     13     -35.8234      2.00000
     14     -35.8232      2.00000
     15     -35.7838      2.00000
     16     -35.7832      2.00000
     17     -35.7588      2.00000
     18     -35.7587      2.00000
     19     -35.7439      2.00000
     20     -35.7438      2.00000
     21     -35.7421      2.00000
     22     -35.7421      2.00000
     23     -35.7328      2.00000
     24     -35.7328      2.00000
     25     -35.7229      2.00000
     26     -35.7220      2.00000
     27     -35.7143      2.00000
     28     -35.7141      2.00000
     29     -35.7115      2.00000
     30     -35.7105      2.00000
     31     -18.3199      2.00000
     32     -18.3007      2.00000
     33     -18.2953      2.00000
     34     -18.2832      2.00000
     35     -18.2700      2.00000
     36     -18.2583      2.00000
     37     -18.2564      2.00000
     38     -18.2470      2.00000
     39     -18.2455      2.00000
     40     -18.2240      2.00000
     41     -18.2205      2.00000
     42     -18.1715      2.00000
     43     -18.1675      2.00000
     44     -18.1568      2.00000
     45     -18.1505      2.00000
     46     -18.1503      2.00000
     47     -18.0731      2.00000
     48     -18.0631      2.00000
     49     -17.5643      2.00000
     50     -17.4511      2.00000
     51     -17.4443      2.00000
     52     -17.3005      2.00000
     53     -17.2933      2.00000
     54     -17.2743      2.00000
     55     -17.2446      2.00000
     56     -17.2416      2.00000
     57     -17.2350      2.00000
     58     -17.2345      2.00000
     59     -17.2294      2.00000
     60     -17.2286      2.00000
     61     -17.2100      2.00000
     62     -17.1845      2.00000
     63     -17.1832      2.00000
     64     -17.1804      2.00000
     65     -17.1801      2.00000
     66     -17.1741      2.00000
     67     -17.1607      2.00000
     68     -17.1482      2.00000
     69     -17.1311      2.00000
     70     -17.1130      2.00000
     71     -17.1082      2.00000
     72     -17.1041      2.00000
     73     -17.0877      2.00000
     74     -17.0851      2.00000
     75     -17.0815      2.00000
     76     -17.0787      2.00000
     77     -17.0764      2.00000
     78     -17.0722      2.00000
     79     -17.0720      2.00000
     80     -17.0553      2.00000
     81     -17.0521      2.00000
     82     -17.0460      2.00000
     83     -17.0455      2.00000
     84     -17.0389      2.00000
     85     -17.0379      2.00000
     86     -17.0292      2.00000
     87     -17.0274      2.00000
     88     -17.0046      2.00000
     89     -16.9928      2.00000
     90     -16.9625      2.00000
     91     -16.9616      2.00000
     92     -16.9514      2.00000
     93     -16.9345      2.00000
     94     -16.9292      2.00000
     95     -16.9218      2.00000
     96     -16.9209      2.00000
     97     -16.9100      2.00000
     98     -16.8976      2.00000
     99     -16.8934      2.00000
    100     -16.8897      2.00000
    101     -16.8884      2.00000
    102     -16.8817      2.00000
    103     -16.8813      2.00000
    104     -16.8777      2.00000
    105     -16.8740      2.00000
    106     -16.8670      2.00000
    107     -16.8642      2.00000
    108     -16.8620      2.00000
    109     -16.8578      2.00000
    110     -16.8512      2.00000
    111     -16.8503      2.00000
    112     -16.8471      2.00000
    113     -16.8431      2.00000
    114     -16.8407      2.00000
    115     -16.8355      2.00000
    116     -16.8045      2.00000
    117     -16.8032      2.00000
    118     -16.7915      2.00000
    119     -16.7815      2.00000
    120     -16.7765      2.00000
    121     -16.7711      2.00000
    122     -16.7361      2.00000
    123     -16.7290      2.00000
    124     -16.6995      2.00000
    125     -16.6957      2.00000
    126     -16.6944      2.00000
    127     -16.6880      2.00000
    128     -16.6847      2.00000
    129     -16.6823      2.00000
    130     -16.6752      2.00000
    131     -16.6449      2.00000
    132     -16.6446      2.00000
    133     -16.6388      2.00000
    134     -16.6292      2.00000
    135     -16.6151      2.00000
    136     -16.6123      2.00000
    137     -16.5967      2.00000
    138     -16.5933      2.00000
    139     -15.5854      2.00000
    140     -15.4431      2.00000
    141     -15.4419      2.00000
    142     -15.4326      2.00000
    143     -15.4219      2.00000
    144     -15.3903      2.00000
    145     -15.3802      2.00000
    146     -15.3793      2.00000
    147     -15.3720      2.00000
    148     -15.3576      2.00000
    149     -15.3509      2.00000
    150     -15.3478      2.00000
    151     -15.3250      2.00000
    152     -15.3172      2.00000
    153     -15.3142      2.00000
    154     -15.3054      2.00000
    155     -15.2502      2.00000
    156     -15.2450      2.00000
    157     -15.2381      2.00000
    158     -15.2340      2.00000
    159     -15.2303      2.00000
    160     -15.2246      2.00000
    161     -15.2201      2.00000
    162     -15.2047      2.00000
    163     -15.2035      2.00000
    164     -15.1926      2.00000
    165     -15.1903      2.00000
    166     -15.1870      2.00000
    167     -15.1812      2.00000
    168     -15.1790      2.00000
    169     -15.1714      2.00000
    170     -15.1688      2.00000
    171     -15.1683      2.00000
    172     -15.1622      2.00000
    173     -15.1451      2.00000
    174     -15.1403      2.00000
    175     -15.1103      2.00000
    176     -15.1009      2.00000
    177     -15.0937      2.00000
    178     -15.0883      2.00000
    179     -15.0842      2.00000
    180     -15.0833      2.00000
    181     -15.0796      2.00000
    182     -15.0581      2.00000
    183     -15.0556      2.00000
    184     -15.0429      2.00000
    185     -15.0414      2.00000
    186     -15.0353      2.00000
    187     -15.0329      2.00000
    188     -15.0150      2.00000
    189     -15.0124      2.00000
    190     -14.9612      2.00000
    191     -14.9507      2.00000
    192     -14.9496      2.00000
    193     -14.9320      2.00000
    194     -14.7994      2.00000
    195     -14.7445      2.00000
    196     -14.7198      2.00000
    197     -14.6550      2.00000
    198     -14.6416      2.00000
    199      -5.3273      2.00000
    200      -5.1832      2.00000
    201      -5.1757      2.00000
    202      -5.0007      2.00000
    203      -4.9968      2.00000
    204      -4.9342      2.00000
    205      -4.9249      2.00000
    206      -4.9148      2.00000
    207      -4.9056      2.00000
    208      -4.9044      2.00000
    209      -4.8943      2.00000
    210      -4.8530      2.00000
    211      -4.8455      2.00000
    212      -4.8267      2.00000
    213      -4.8214      2.00000
    214      -4.8199      2.00000
    215      -4.8183      2.00000
    216      -4.8156      2.00000
    217      -3.2879      2.00000
    218      -3.1325      2.00000
    219      -3.0801      2.00000
    220      -3.0740      2.00000
    221      -3.0341      2.00000
    222      -3.0196      2.00000
    223      -3.0194      2.00000
    224      -3.0190      2.00000
    225      -3.0026      2.00000
    226      -2.9947      2.00000
    227      -2.9943      2.00000
    228      -2.9794      2.00000
    229      -2.9785      2.00000
    230      -2.9718      2.00000
    231      -2.9649      2.00000
    232      -2.9332      2.00000
    233      -2.9297      2.00000
    234      -2.9272      2.00000
    235      -2.8660      2.00000
    236      -2.8424      2.00000
    237      -2.8164      2.00000
    238      -2.7803      2.00000
    239      -2.7737      2.00000
    240      -2.7528      2.00000
    241      -2.7485      2.00000
    242      -2.7189      2.00000
    243      -2.6894      2.00000
    244      -2.6590      2.00000
    245      -2.6524      2.00000
    246      -2.6410      2.00000
    247      -2.6392      2.00000
    248      -2.6318      2.00000
    249      -2.6045      2.00000
    250      -2.6008      2.00000
    251      -2.5735      2.00000
    252      -2.5594      2.00000
    253      -2.5521      2.00000
    254      -2.5485      2.00000
    255      -2.5445      2.00000
    256      -2.5430      2.00000
    257      -2.4889      2.00000
    258      -2.4810      2.00000
    259      -2.4712      2.00000
    260      -2.4655      2.00000
    261      -2.4602      2.00000
    262      -2.4531      2.00000
    263      -2.4419      2.00000
    264      -2.4355      2.00000
    265      -2.4203      2.00000
    266      -2.4189      2.00000
    267      -2.4139      2.00000
    268      -2.4107      2.00000
    269      -2.4019      2.00000
    270      -2.3581      2.00000
    271      -2.3389      2.00000
    272      -2.3182      2.00000
    273      -2.3148      2.00000
    274      -2.1512      2.00000
    275      -1.8716      2.00000
    276      -1.7595      2.00000
    277      -1.1052      2.00000
    278      -1.0858      2.00000
    279      -1.0842      2.00000
    280      -1.0641      2.00000
    281      -1.0446      2.00000
    282      -1.0103      2.00000
    283      -0.8852      2.00000
    284      -0.8711      2.00000
    285      -0.8686      2.00000
    286      -0.8601      2.00000
    287      -0.7936      2.00000
    288      -0.7853      2.00000
    289      -0.7409      2.00000
    290      -0.7389      2.00000
    291      -0.7183      2.00000
    292      -0.6926      2.00000
    293      -0.6852      2.00000
    294      -0.6788      2.00000
    295      -0.6750      2.00000
    296      -0.6684      2.00000
    297      -0.6591      2.00000
    298      -0.6145      2.00000
    299      -0.5292      2.00000
    300      -0.5191      2.00000
    301      -0.5093      2.00000
    302      -0.5090      2.00000
    303      -0.5066      2.00000
    304      -0.4963      2.00000
    305      -0.4889      2.00000
    306      -0.4675      2.00000
    307      -0.4633      2.00000
    308      -0.4627      2.00000
    309      -0.4604      2.00000
    310      -0.4504      2.00000
    311      -0.4367      2.00000
    312      -0.4040      2.00000
    313      -0.3982      2.00000
    314      -0.3865      2.00000
    315      -0.3690      2.00000
    316      -0.3547      2.00000
    317      -0.3534      2.00000
    318      -0.3472      2.00000
    319      -0.3456      2.00000
    320      -0.3297      2.00000
    321      -0.3158      2.00000
    322      -0.3096      2.00000
    323      -0.2997      2.00000
    324      -0.2775      2.00000
    325      -0.2668      2.00000
    326      -0.2652      2.00000
    327      -0.2595      2.00000
    328      -0.2457      2.00000
    329      -0.0640      2.00000
    330      -0.0541      2.00000
    331       0.0122      2.00000
    332       0.0214      2.00000
    333       0.0391      2.00000
    334       0.0450      2.00000
    335       0.0475      2.00000
    336       0.0493      2.00000
    337       0.0506      2.00000
    338       0.0940      2.00000
    339       0.1049      2.00000
    340       0.1215      2.00000
    341       0.1236      2.00000
    342       0.1287      2.00000
    343       0.1407      2.00000
    344       0.1772      2.00000
    345       0.1797      2.00000
    346       0.1801      2.00000
    347       0.1932      2.00000
    348       0.1993      2.00000
    349       0.2025      2.00000
    350       0.2034      2.00000
    351       0.2334      2.00000
    352       0.2363      2.00000
    353       0.2546      2.00000
    354       0.2692      2.00000
    355       0.2719      2.00000
    356       0.2815      2.00000
    357       0.2855      2.00000
    358       0.3050      2.00000
    359       0.3766      2.00000
    360       0.3908      2.00000
    361       0.3994      2.00000
    362       0.4052      2.00000
    363       0.4248      2.00000
    364       0.4604      2.00000
    365       0.4700      2.00000
    366       0.6835      2.00000
    367       0.8746      2.00000
    368       0.8825      2.00000
    369       0.9256      2.00000
    370       0.9352      2.00000
    371       0.9518      2.00000
    372       0.9659      2.00000
    373       0.9729      2.00000
    374       0.9750      2.00000
    375       0.9905      2.00000
    376       0.9959      2.00000
    377       1.0207      2.00000
    378       1.0328      2.00000
    379       1.0657      2.00000
    380       1.1184      2.00000
    381       1.1384      2.00000
    382       1.1859      2.00000
    383       1.1918      2.00000
    384       1.2070      2.00000
    385       1.2396      2.00000
    386       1.2494      2.00000
    387       1.2519      2.00000
    388       1.2521      2.00000
    389       1.2541      2.00000
    390       1.2619      2.00000
    391       1.2657      2.00000
    392       1.2694      2.00000
    393       1.2960      2.00000
    394       1.3037      2.00000
    395       1.3083      2.00000
    396       1.3102      2.00000
    397       1.3142      2.00000
    398       1.3378      2.00000
    399       1.3586      2.00000
    400       1.3780      2.00000
    401       1.3874      2.00000
    402       1.3922      2.00000
    403       1.3962      2.00000
    404       1.4212      2.00000
    405       1.4267      2.00000
    406       1.4481      2.00000
    407       1.4519      2.00000
    408       1.4814      2.00000
    409       1.4912      2.00000
    410       1.5256      2.00000
    411       1.5362      2.00000
    412       1.5460      2.00000
    413       1.5645      2.00000
    414       1.5763      2.00000
    415       1.6241      2.00000
    416       1.6293      2.00000
    417       1.6498      2.00000
    418       1.6556      2.00000
    419       1.6609      2.00000
    420       1.6741      2.00000
    421       1.6832      2.00000
    422       1.6928      2.00000
    423       1.6982      2.00000
    424       1.7176      2.00000
    425       1.7244      2.00000
    426       1.7290      2.00000
    427       1.7291      2.00000
    428       1.7416      2.00000
    429       1.7717      2.00000
    430       1.7774      2.00000
    431       1.8029      2.00000
    432       1.8090      2.00000
    433       7.1064      0.00000
    434       7.7315      0.00000
    435       7.7778      0.00000
    436       8.1720      0.00000
    437       8.3941      0.00000
    438       8.4745      0.00000
    439       8.4968      0.00000
    440       8.5081      0.00000
    441       8.5483      0.00000
    442       8.5690      0.00000
    443       8.5753      0.00000
    444       8.5825      0.00000
    445       8.5838      0.00000
    446       8.6358      0.00000
    447       8.6393      0.00000
    448       8.6533      0.00000
    449       8.6833      0.00000
    450       8.7053      0.00000
    451       8.7165      0.00000
    452       8.7185      0.00000
    453       8.7238      0.00000
    454       8.7316      0.00000
    455       8.7424      0.00000
    456       8.7674      0.00000
    457       8.8665      0.00000
    458       8.9286      0.00000
    459       8.9297      0.00000
    460       8.9589      0.00000
    461       9.0233      0.00000
    462       9.0330      0.00000
    463       9.0335      0.00000
    464       9.0456      0.00000
    465       9.0562      0.00000
    466       9.0663      0.00000
    467       9.0666      0.00000
    468       9.0850      0.00000
    469       9.0960      0.00000
    470       9.1369      0.00000
    471       9.1456      0.00000
    472       9.1677      0.00000
    473       9.1849      0.00000
    474       9.2077      0.00000
    475       9.2240      0.00000
    476       9.2406      0.00000
    477       9.2417      0.00000
    478       9.2520      0.00000
    479       9.2522      0.00000
    480       9.2607      0.00000
    481       9.2719      0.00000
    482       9.2730      0.00000
    483       9.2864      0.00000
    484       9.2937      0.00000
    485       9.3085      0.00000
    486       9.3351      0.00000
    487       9.3590      0.00000
    488       9.3720      0.00000
    489       9.3854      0.00000
    490       9.4720      0.00000
    491       9.5021      0.00000
    492       9.5062      0.00000
    493       9.5096      0.00000
    494       9.5147      0.00000
    495       9.5159      0.00000
    496       9.5389      0.00000
    497       9.5418      0.00000
    498       9.5512      0.00000
    499       9.5604      0.00000
    500       9.5642      0.00000
    501       9.5675      0.00000
    502       9.5734      0.00000
    503       9.6014      0.00000
    504       9.6034      0.00000
    505       9.6056      0.00000
    506       9.6351      0.00000
    507       9.6412      0.00000
    508       9.6445      0.00000
    509       9.6494      0.00000
    510       9.6545      0.00000
    511       9.6582      0.00000
    512       9.6838      0.00000
    513       9.6940      0.00000
    514       9.7035      0.00000
    515       9.7207      0.00000
    516       9.7236      0.00000
    517       9.7300      0.00000
    518       9.7640      0.00000
    519       9.7667      0.00000
    520       9.7896      0.00000
    521       9.8166      0.00000
    522       9.8239      0.00000

 k-point     2 :       0.5000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -36.0591      2.00000
      2     -36.0567      2.00000
      3     -36.0182      2.00000
      4     -36.0158      2.00000
      5     -35.9945      2.00000
      6     -35.9918      2.00000
      7     -35.9889      2.00000
      8     -35.9869      2.00000
      9     -35.9565      2.00000
     10     -35.9537      2.00000
     11     -35.9186      2.00000
     12     -35.9166      2.00000
     13     -35.8234      2.00000
     14     -35.8232      2.00000
     15     -35.7838      2.00000
     16     -35.7832      2.00000
     17     -35.7588      2.00000
     18     -35.7587      2.00000
     19     -35.7439      2.00000
     20     -35.7438      2.00000
     21     -35.7421      2.00000
     22     -35.7420      2.00000
     23     -35.7328      2.00000
     24     -35.7328      2.00000
     25     -35.7229      2.00000
     26     -35.7220      2.00000
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    172     -15.1264      2.00000
    173     -15.1175      2.00000
    174     -15.1087      2.00000
    175     -15.1078      2.00000
    176     -15.0994      2.00000
    177     -15.0863      2.00000
    178     -15.0858      2.00000
    179     -15.0698      2.00000
    180     -15.0689      2.00000
    181     -15.0662      2.00000
    182     -15.0595      2.00000
    183     -15.0526      2.00000
    184     -15.0462      2.00000
    185     -15.0458      2.00000
    186     -15.0420      2.00000
    187     -15.0389      2.00000
    188     -15.0012      2.00000
    189     -14.9998      2.00000
    190     -14.9742      2.00000
    191     -14.9554      2.00000
    192     -14.9509      2.00000
    193     -14.9044      2.00000
    194     -14.7832      2.00000
    195     -14.7281      2.00000
    196     -14.7139      2.00000
    197     -14.6547      2.00000
    198     -14.6454      2.00000
    199      -5.1940      2.00000
    200      -5.1251      2.00000
    201      -5.0887      2.00000
    202      -5.0751      2.00000
    203      -5.0065      2.00000
    204      -5.0041      2.00000
    205      -4.9945      2.00000
    206      -4.9280      2.00000
    207      -4.9255      2.00000
    208      -4.9224      2.00000
    209      -4.9107      2.00000
    210      -4.9047      2.00000
    211      -4.8591      2.00000
    212      -4.8388      2.00000
    213      -4.8280      2.00000
    214      -4.7929      2.00000
    215      -4.7816      2.00000
    216      -4.7404      2.00000
    217      -3.3130      2.00000
    218      -3.3076      2.00000
    219      -3.2398      2.00000
    220      -3.2251      2.00000
    221      -3.2020      2.00000
    222      -3.1944      2.00000
    223      -3.1773      2.00000
    224      -2.9949      2.00000
    225      -2.9875      2.00000
    226      -2.9779      2.00000
    227      -2.9686      2.00000
    228      -2.9560      2.00000
    229      -2.9526      2.00000
    230      -2.9122      2.00000
    231      -2.8963      2.00000
    232      -2.8904      2.00000
    233      -2.8731      2.00000
    234      -2.8653      2.00000
    235      -2.8558      2.00000
    236      -2.8472      2.00000
    237      -2.8440      2.00000
    238      -2.8237      2.00000
    239      -2.8192      2.00000
    240      -2.8059      2.00000
    241      -2.7919      2.00000
    242      -2.7909      2.00000
    243      -2.7523      2.00000
    244      -2.6743      2.00000
    245      -2.6595      2.00000
    246      -2.6485      2.00000
    247      -2.6329      2.00000
    248      -2.6185      2.00000
    249      -2.6158      2.00000
    250      -2.6080      2.00000
    251      -2.5881      2.00000
    252      -2.5792      2.00000
    253      -2.5619      2.00000
    254      -2.5364      2.00000
    255      -2.4924      2.00000
    256      -2.4768      2.00000
    257      -2.4633      2.00000
    258      -2.4515      2.00000
    259      -2.4488      2.00000
    260      -2.4338      2.00000
    261      -2.4249      2.00000
    262      -2.4191      2.00000
    263      -2.4147      2.00000
    264      -2.3729      2.00000
    265      -2.3716      2.00000
    266      -2.3453      2.00000
    267      -2.3443      2.00000
    268      -2.3338      2.00000
    269      -2.3304      2.00000
    270      -2.3222      2.00000
    271      -2.2807      2.00000
    272      -2.2760      2.00000
    273      -2.2077      2.00000
    274      -2.1438      2.00000
    275      -1.8735      2.00000
    276      -1.7357      2.00000
    277      -1.0636      2.00000
    278      -1.0031      2.00000
    279      -0.9958      2.00000
    280      -0.9787      2.00000
    281      -0.9779      2.00000
    282      -0.9741      2.00000
    283      -0.9529      2.00000
    284      -0.8402      2.00000
    285      -0.8378      2.00000
    286      -0.8144      2.00000
    287      -0.8005      2.00000
    288      -0.7955      2.00000
    289      -0.7771      2.00000
    290      -0.7736      2.00000
    291      -0.7513      2.00000
    292      -0.6855      2.00000
    293      -0.6759      2.00000
    294      -0.6177      2.00000
    295      -0.6134      2.00000
    296      -0.5933      2.00000
    297      -0.5815      2.00000
    298      -0.5780      2.00000
    299      -0.5639      2.00000
    300      -0.5505      2.00000
    301      -0.5481      2.00000
    302      -0.5369      2.00000
    303      -0.5251      2.00000
    304      -0.4899      2.00000
    305      -0.4851      2.00000
    306      -0.4838      2.00000
    307      -0.4735      2.00000
    308      -0.4672      2.00000
    309      -0.4579      2.00000
    310      -0.4536      2.00000
    311      -0.4311      2.00000
    312      -0.4237      2.00000
    313      -0.4157      2.00000
    314      -0.3988      2.00000
    315      -0.3967      2.00000
    316      -0.3488      2.00000
    317      -0.3455      2.00000
    318      -0.3335      2.00000
    319      -0.3205      2.00000
    320      -0.3154      2.00000
    321      -0.3067      2.00000
    322      -0.2965      2.00000
    323      -0.2828      2.00000
    324      -0.2536      2.00000
    325      -0.2489      2.00000
    326      -0.2425      2.00000
    327      -0.2088      2.00000
    328      -0.1974      2.00000
    329      -0.1951      2.00000
    330      -0.1557      2.00000
    331      -0.1041      2.00000
    332      -0.0931      2.00000
    333      -0.0483      2.00000
    334      -0.0467      2.00000
    335      -0.0434      2.00000
    336      -0.0309      2.00000
    337       0.0251      2.00000
    338       0.0468      2.00000
    339       0.0635      2.00000
    340       0.0932      2.00000
    341       0.1125      2.00000
    342       0.1164      2.00000
    343       0.1518      2.00000
    344       0.1528      2.00000
    345       0.1628      2.00000
    346       0.1659      2.00000
    347       0.1725      2.00000
    348       0.1869      2.00000
    349       0.2071      2.00000
    350       0.2204      2.00000
    351       0.2260      2.00000
    352       0.2331      2.00000
    353       0.2713      2.00000
    354       0.3094      2.00000
    355       0.3125      2.00000
    356       0.3372      2.00000
    357       0.3377      2.00000
    358       0.4195      2.00000
    359       0.4342      2.00000
    360       0.4541      2.00000
    361       0.4749      2.00000
    362       0.4959      2.00000
    363       0.5047      2.00000
    364       0.5090      2.00000
    365       0.5185      2.00000
    366       0.5623      2.00000
    367       0.8347      2.00000
    368       0.8783      2.00000
    369       0.9184      2.00000
    370       0.9276      2.00000
    371       0.9386      2.00000
    372       0.9597      2.00000
    373       0.9918      2.00000
    374       1.0364      2.00000
    375       1.0649      2.00000
    376       1.0679      2.00000
    377       1.0925      2.00000
    378       1.1022      2.00000
    379       1.1388      2.00000
    380       1.1477      2.00000
    381       1.1515      2.00000
    382       1.1678      2.00000
    383       1.1785      2.00000
    384       1.1811      2.00000
    385       1.1873      2.00000
    386       1.2137      2.00000
    387       1.2285      2.00000
    388       1.2295      2.00000
    389       1.2412      2.00000
    390       1.2432      2.00000
    391       1.2563      2.00000
    392       1.2700      2.00000
    393       1.2941      2.00000
    394       1.2957      2.00000
    395       1.3103      2.00000
    396       1.3169      2.00000
    397       1.3324      2.00000
    398       1.3443      2.00000
    399       1.3484      2.00000
    400       1.3650      2.00000
    401       1.3757      2.00000
    402       1.3889      2.00000
    403       1.4069      2.00000
    404       1.4115      2.00000
    405       1.4350      2.00000
    406       1.4432      2.00000
    407       1.4718      2.00000
    408       1.4752      2.00000
    409       1.4829      2.00000
    410       1.4843      2.00000
    411       1.5067      2.00000
    412       1.5189      2.00000
    413       1.5469      2.00000
    414       1.5513      2.00000
    415       1.5545      2.00000
    416       1.5679      2.00000
    417       1.5697      2.00000
    418       1.5836      2.00000
    419       1.5968      2.00000
    420       1.6033      2.00000
    421       1.6123      2.00000
    422       1.6315      2.00000
    423       1.6368      2.00000
    424       1.6589      2.00000
    425       1.6658      2.00000
    426       1.7390      2.00000
    427       1.7693      2.00000
    428       1.7837      2.00000
    429       1.7966      2.00000
    430       1.7998      2.00000
    431       1.8058      2.00000
    432       1.8172      2.00000
    433       7.6496      0.00000
    434       8.1101      0.00000
    435       8.1500      0.00000
    436       8.1813      0.00000
    437       8.1907      0.00000
    438       8.4213      0.00000
    439       8.4402      0.00000
    440       8.4501      0.00000
    441       8.4673      0.00000
    442       8.4798      0.00000
    443       8.5205      0.00000
    444       8.5512      0.00000
    445       8.5524      0.00000
    446       8.6022      0.00000
    447       8.6306      0.00000
    448       8.6523      0.00000
    449       8.6624      0.00000
    450       8.7611      0.00000
    451       8.7731      0.00000
    452       8.7913      0.00000
    453       8.8252      0.00000
    454       8.8486      0.00000
    455       8.8699      0.00000
    456       8.8723      0.00000
    457       8.8934      0.00000
    458       8.9051      0.00000
    459       8.9222      0.00000
    460       8.9294      0.00000
    461       8.9406      0.00000
    462       8.9746      0.00000
    463       8.9775      0.00000
    464       8.9874      0.00000
    465       9.0257      0.00000
    466       9.0762      0.00000
    467       9.0767      0.00000
    468       9.0920      0.00000
    469       9.1269      0.00000
    470       9.1464      0.00000
    471       9.1466      0.00000
    472       9.1608      0.00000
    473       9.1633      0.00000
    474       9.1777      0.00000
    475       9.2168      0.00000
    476       9.2291      0.00000
    477       9.2331      0.00000
    478       9.2468      0.00000
    479       9.2591      0.00000
    480       9.2775      0.00000
    481       9.3029      0.00000
    482       9.3223      0.00000
    483       9.3252      0.00000
    484       9.3469      0.00000
    485       9.3551      0.00000
    486       9.3572      0.00000
    487       9.3667      0.00000
    488       9.3792      0.00000
    489       9.3907      0.00000
    490       9.4034      0.00000
    491       9.4080      0.00000
    492       9.4137      0.00000
    493       9.4334      0.00000
    494       9.4391      0.00000
    495       9.4425      0.00000
    496       9.4430      0.00000
    497       9.4606      0.00000
    498       9.4665      0.00000
    499       9.4787      0.00000
    500       9.4871      0.00000
    501       9.4882      0.00000
    502       9.4999      0.00000
    503       9.5145      0.00000
    504       9.5477      0.00000
    505       9.5571      0.00000
    506       9.5792      0.00000
    507       9.5841      0.00000
    508       9.6130      0.00000
    509       9.6405      0.00000
    510       9.6522      0.00000
    511       9.6723      0.00000
    512       9.6899      0.00000
    513       9.7070      0.00000
    514       9.7087      0.00000
    515       9.7371      0.00000
    516       9.7512      0.00000
    517       9.7581      0.00000
    518       9.7866      0.00000
    519       9.8105      0.00000
    520       9.8378      0.00000
    521       9.8422      0.00000
    522       9.8688      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
 12.376 -15.074   0.024  -0.065  -0.044  -0.030   0.081   0.055
-15.074  18.381  -0.031   0.082   0.055   0.039  -0.104  -0.070
  0.024  -0.031  -8.567   0.026   0.020  10.309  -0.035  -0.027
 -0.065   0.082   0.026  -8.642  -0.054  -0.035  10.409   0.072
 -0.044   0.055   0.020  -0.054  -8.599  -0.027   0.072  10.352
 -0.030   0.039  10.309  -0.035  -0.027 -12.255   0.047   0.037
  0.081  -0.104  -0.035  10.409   0.072   0.047 -12.389  -0.097
  0.055  -0.070  -0.027   0.072  10.352   0.037  -0.097 -12.313
 total augmentation occupancy for first ion, spin component:           1
  2.916   0.521  -0.089   0.245   0.168  -0.039   0.108   0.074
  0.521   0.138  -0.084   0.230   0.156  -0.021   0.060   0.040
 -0.089  -0.084   2.209  -0.037  -0.044   0.262  -0.036  -0.031
  0.245   0.230  -0.037   2.372   0.112  -0.036   0.374   0.081
  0.168   0.156  -0.044   0.112   2.263  -0.031   0.081   0.308
 -0.039  -0.021   0.262  -0.036  -0.031   0.036  -0.011  -0.009
  0.108   0.060  -0.036   0.374   0.081  -0.011   0.069   0.024
  0.074   0.040  -0.031   0.081   0.308  -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    0.44: real time    0.45
    STRESS:  cpu time    1.34: real time    1.34
    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  3158.96112  3158.96112  3158.96112
  Ewald  -16833.34424-16855.34553-15855.13230    16.49897    33.64125   -49.89215
  Hartree  5620.80350  5609.79601  6057.78965     7.91803    18.03245    -9.48462
  E(xc)   -4053.13977 -4053.26709 -4048.53468     0.05419     0.02680    -0.26650
  Local   -2048.88810 -2021.64681 -3384.88457   -23.45722   -51.65847    42.40095
  n-local -2180.14480 -2181.07048 -2195.64632    -0.04483     0.49997     0.56183
  augment  1163.92015  1164.39983  1164.12721    -0.01940    -0.03892     1.02931
  Kinetic 15125.12599 15134.25989 15057.37405    -0.41591    -0.82747    16.00266
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total     -46.70616   -43.91306   -45.94585     0.53383    -0.32439     0.35148
  in kB     -45.67269   -42.94139   -44.92920     0.52202    -0.31721     0.34370
  external pressure =      -44.51 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
 -----------------------------------------------------------------------------------------------
   0.859E+02 -.146E+01 0.100E+03   -.104E+03 0.113E+02 -.127E+03   0.178E+02 -.979E+01 0.264E+02   0.139E-03 -.192E-03 0.198E-03
   0.843E+02 -.258E+01 0.916E+02   -.998E+02 0.138E+02 -.119E+03   0.155E+02 -.113E+02 0.276E+02   0.414E-04 0.462E-04 -.538E-04
   0.936E+02 0.564E+01 0.112E+03   -.112E+03 0.326E+01 -.139E+03   0.181E+02 -.889E+01 0.268E+02   0.198E-04 0.359E-04 -.305E-03
   -.936E+02 -.562E+01 -.112E+03   0.112E+03 -.329E+01 0.139E+03   -.181E+02 0.890E+01 -.268E+02   0.211E-04 0.680E-04 0.298E-03
   -.844E+02 0.257E+01 -.916E+02   0.998E+02 -.138E+02 0.119E+03   -.155E+02 0.113E+02 -.276E+02   0.181E-04 0.598E-04 0.460E-04
   -.859E+02 0.146E+01 -.100E+03   0.104E+03 -.113E+02 0.127E+03   -.178E+02 0.980E+01 -.264E+02   -.907E-04 0.302E-03 -.183E-03
   -.443E+02 0.733E+02 0.998E+02   0.439E+02 -.924E+02 -.127E+03   0.466E+00 0.191E+02 0.277E+02   -.275E-03 -.286E-04 0.781E-04
   -.403E+02 0.735E+02 0.927E+02   0.386E+02 -.925E+02 -.120E+03   0.169E+01 0.190E+02 0.277E+02   -.101E-03 -.901E-04 -.106E-03
   -.512E+02 0.773E+02 0.111E+03   0.521E+02 -.970E+02 -.138E+03   -.846E+00 0.197E+02 0.270E+02   -.276E-03 -.104E-03 -.244E-03
   0.512E+02 -.772E+02 -.111E+03   -.521E+02 0.970E+02 0.138E+03   0.838E+00 -.197E+02 -.270E+02   0.157E-03 0.784E-04 0.241E-03
   0.403E+02 -.735E+02 -.927E+02   -.386E+02 0.925E+02 0.120E+03   -.170E+01 -.190E+02 -.277E+02   -.369E-04 0.807E-04 0.970E-04
   0.443E+02 -.733E+02 -.997E+02   -.439E+02 0.924E+02 0.127E+03   -.480E+00 -.191E+02 -.277E+02   0.142E-03 0.122E-04 -.674E-04
   -.425E+02 -.768E+02 0.991E+02   0.598E+02 0.860E+02 -.127E+03   -.173E+02 -.919E+01 0.275E+02   0.412E-04 -.555E-04 0.265E-03
   -.433E+02 -.720E+02 0.928E+02   0.606E+02 0.797E+02 -.121E+03   -.173E+02 -.777E+01 0.278E+02   -.173E-03 -.145E-03 0.430E-03
   -.420E+02 -.843E+02 0.111E+03   0.590E+02 0.947E+02 -.138E+03   -.170E+02 -.103E+02 0.270E+02   -.657E-04 -.505E-04 -.182E-03
   0.420E+02 0.843E+02 -.111E+03   -.590E+02 -.946E+02 0.138E+03   0.170E+02 0.103E+02 -.270E+02   0.143E-03 -.343E-04 0.174E-03
   0.433E+02 0.720E+02 -.928E+02   -.606E+02 -.797E+02 0.121E+03   0.173E+02 0.776E+01 -.278E+02   0.255E-03 0.470E-04 -.438E-03
   0.425E+02 0.768E+02 -.990E+02   -.598E+02 -.860E+02 0.127E+03   0.173E+02 0.918E+01 -.275E+02   0.319E-04 -.467E-04 -.260E-03
   -.860E+02 -.167E+01 0.973E+02   0.102E+03 -.879E+01 -.125E+03   -.159E+02 0.105E+02 0.276E+02   -.196E-03 0.173E-03 0.839E-03
   -.104E+03 -.794E+01 0.106E+03   0.122E+03 -.835E+00 -.133E+03   -.183E+02 0.877E+01 0.266E+02   -.810E-04 -.159E-03 0.120E-03
   -.884E+02 -.401E+01 0.106E+03   0.104E+03 -.645E+01 -.133E+03   -.158E+02 0.105E+02 0.274E+02   -.508E-04 0.241E-03 -.651E-03
   0.884E+02 0.401E+01 -.106E+03   -.104E+03 0.644E+01 0.133E+03   0.158E+02 -.105E+02 -.274E+02   0.105E-03 -.126E-03 0.652E-03
   0.104E+03 0.793E+01 -.106E+03   -.122E+03 0.839E+00 0.133E+03   0.183E+02 -.876E+01 -.266E+02   0.127E-03 0.252E-03 -.968E-04
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 -----------------------------------------------------------------------------------------------
   0.571E-01 0.310E-02 0.300E-01   -.308E-12 -.425E-12 0.199E-12   -.559E-01 -.344E-02 -.315E-01   0.169E-04 0.451E-04 -.429E-05
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      2.81268      0.68597      0.50656        -0.003417      0.007401      0.008064
      2.94724      0.74550      7.35991        -0.012211      0.001203     -0.003193
      2.80535      0.66324     14.32677         0.001705      0.003850      0.006136
      1.97211      7.60914      6.40792        -0.003587     -0.001899     -0.008580
      1.83025      7.52688     13.37464         0.012198      0.000453      0.001459
      1.96500      7.58651     20.22793         0.002782     -0.004701     -0.010067
      7.49971      2.15538      0.45499        -0.000369      0.004487      0.003648
      7.44006      2.18017      7.36430        -0.005185      0.009733     -0.002851
      7.55065      2.13089     14.31053        -0.002750      0.002693      0.000635
     -2.77306      6.14159      6.42406         0.001473     -0.004807     -0.003467
     -2.66251      6.09230     13.37024         0.003302     -0.010376      0.001768
     -2.72221      6.11712     20.27959        -0.002161     -0.007420     -0.006706
      3.95282      5.40331      0.44709         0.006477      0.001322      0.009278
      3.94769      5.34452      7.35796        -0.001168     -0.006764      0.009985
      3.94414      5.44792     14.29403         0.004553      0.000079      0.005239
      0.83340      2.82455      6.44056        -0.002246     -0.000191     -0.007786
      0.82986      2.92789     13.37663         0.003629      0.006137     -0.012011
      0.82451      2.86906     20.28751        -0.002069     -0.001138     -0.013522
      1.85895      7.54967      3.90394        -0.003000     -0.003552      0.006787
      1.97387      7.61560     10.87936        -0.007405     -0.004070     -0.004785
      1.84713      7.54097     17.72596        -0.006731      0.003905      0.006247
      2.93028      0.73136      3.00850         0.005407     -0.001161     -0.003469
      2.80359      0.65671      9.85512         0.006414      0.006196      0.007044
      2.91877      0.72273     16.83075         0.001159      0.005889     -0.004504
     -2.68742      6.12345      3.92605         0.000479     -0.000916     -0.002841
     -2.78857      6.17596     10.87256        -0.005742      0.000238      0.001579
     -2.78002      6.18208     17.77496         0.000176      0.009152     -0.001718
      7.55751      2.09052      2.95959        -0.002249     -0.011880      0.004068
      7.56614      2.09652      9.86194         0.004138     -0.002333      0.000592
      7.46510      2.14899     16.80844        -0.001946     -0.001614      0.005941
      0.82832      2.88439      3.93932        -0.006132      0.000067      0.011994
      0.82859      2.74691     10.88060        -0.000321     -0.001476      0.009579
      0.83608      2.77361     17.78401        -0.003922     -0.005875      0.007408
      3.94140      5.49875      2.95054         0.006371      0.005195     -0.005719
      3.94895      5.52551      9.85392         0.003133      0.001423     -0.006356
      3.94921      5.38790     16.79516         0.009369      0.000607     -0.007943
     -0.85400      4.03184      1.73896        -0.003692     -0.002918     -0.002872
     -0.84040      4.02234      8.63434         0.001095      0.005177     -0.009041
     -0.84865      4.03814     15.57846        -0.001796     -0.001211      0.002921
      5.62642      4.23439      5.15609        -0.008415     -0.007484     -0.003347
      5.61804      4.25017     12.10023        -0.009300     -0.011567      0.008784
      5.63158      4.24069     18.99552        -0.006561     -0.005214      0.003258
      1.70679      5.51067      1.70113         0.004859      0.003459      0.001416
      1.71261      5.53880      8.62083        -0.008506      0.002570     -0.000498
      1.70754      5.50708     15.54610        -0.001329      0.004957     -0.004864
      3.06983      2.76534      5.18846         0.015277     -0.009691      0.004680
      3.06488      2.73366     12.11372         0.017909     -0.006091      0.000709
      3.07057      2.76191     19.03342         0.008216     -0.007972     -0.000617
     -0.87892      6.98583      1.73717        -0.005447      0.019555      0.013471
     -0.87221      6.98439      8.61505        -0.002982      0.007787      0.007690
     -0.85466      6.99532     15.56157        -0.004659      0.006524      0.001869
      5.63236      1.27695      5.17299         0.000883      0.008262     -0.002198
      5.64977      1.28794     12.11956         0.001792      0.001143     -0.008267
      5.65647      1.28649     18.99735         0.003392     -0.006911     -0.013449
      5.03043      1.01160      1.66665         0.008654      0.010617      0.008486
      5.03281      1.01529      8.71644        -0.004707      0.002084     -0.003523
      5.01283      1.04154     15.49621         0.007850      0.009857     -0.001828
     -0.23541      7.23088      5.23832        -0.002411     -0.004741      0.001264
     -0.25533      7.25714     12.01820         0.006937      0.000984      0.003178
     -0.25292      7.26077     19.06806        -0.005047     -0.005984     -0.008778
      6.14606      3.80660      1.77118        -0.009434     -0.005329      0.002833
      6.15153      3.84794      8.71579         0.002849     -0.001031     -0.002491
      6.14583      3.84173     15.52081         0.000163     -0.000270      0.010034
     -1.36814      4.43073      5.21382        -0.004820      0.001209     -0.010280
     -1.37393      4.42453     12.01877        -0.008073      0.002108      0.002619
     -1.36857      4.46595     18.96331         0.004592      0.005113     -0.002888
      3.17684      3.41286      1.75667         0.008774     -0.007823      0.005104
      3.14445      3.40894      8.72703         0.002915     -0.002830      0.001859
      3.15239      3.39057     15.51832         0.009324     -0.001868     -0.005743
      1.62517      4.88188      5.21616        -0.007877     -0.003230      0.005476
      1.63304      4.86347     12.00754        -0.001021      0.000116     -0.001625
      1.60046      4.85958     18.97786        -0.006380      0.002640     -0.004465
      0.05670      0.00314      1.60794         0.000037      0.005705     -0.021074
      0.00107      0.00262      8.26589         0.006435     -0.001784      0.003332
     -4.79133      8.26757     15.79596         0.000992      0.000050     -0.017665
      0.01665      0.00487      4.93867        -0.000675     -0.000268      0.012736
     -4.77576      8.26983     12.46862        -0.006188      0.001577     -0.000104
     -0.05546     -0.00319     19.12663        -0.002907     -0.006070      0.026720
      1.20788      2.13672      1.77864         0.000364     -0.001137     -0.002590
      1.18821      2.04237      8.65071        -0.005744      0.001750      0.003715
      1.18497      2.07042     15.54861        -0.002291      0.006048     -0.000395
      3.59254      6.20197      5.18592         0.000812     -0.004740      0.000881
      3.58930      6.23007     12.08381         0.004547     -0.001040     -0.003487
      3.56960      6.13540     18.95585        -0.002106      0.002290      0.002440
      7.18987     -0.00932      1.72052        -0.007333     -0.003970      0.006208
      7.19365      0.00200      8.64515         0.000817      0.001596     -0.000996
      7.14191      0.00395     15.53760         0.002541     -0.001742     -0.009505
      2.41170     -0.00391      5.19693        -0.003020      0.000081      0.009534
     -2.41617      8.27048     12.08941        -0.000572     -0.003133      0.000713
      2.36353      0.00931     19.01425         0.007336      0.002102     -0.006559
     -3.56022      6.15149      1.76419         0.004370      0.002057     -0.010042
      5.95488      6.22720      8.64506        -0.001646     -0.000994      0.001627
     -3.57958      6.20416     15.53784        -0.004197      0.002815      0.004818
     -1.19506      2.06832      5.19670         0.005944     -0.002202     -0.004731
     -1.17733      2.04529     12.08950         0.002964      0.001852     -0.001789
     -1.21451      2.12103     18.97034        -0.002431     -0.000698      0.009866
     -0.00062      5.49788      6.92758        -0.004369     -0.005221      0.001045
     -0.00048      5.50765     13.81190        -0.000382      0.000377      0.001938
     -0.02249      5.50006      0.01159         0.008767      0.001790     -0.000974
      4.77808      2.76480      6.92266         0.000122     -0.000281     -0.001374
      4.77824      2.77462     13.80697         0.004349      0.005033     -0.000569
      4.79994      2.77233     20.72302        -0.008736     -0.001849      0.001119
      4.76057      2.70704      3.47121        -0.008607      0.004843      0.001568
      4.78146      2.75048     10.40375        -0.002011      0.001687      0.000721
      4.77028      2.74439     17.27315        -0.005970     -0.006629      0.008485
      0.00722      5.52800      3.46145         0.005949      0.006513     -0.009509
     -0.00387      5.52203     10.33080         0.001784     -0.002080     -0.000853
      0.01697      5.56548     17.26333         0.008503     -0.004916     -0.001519
      3.66894      0.24660      1.72786        -0.010423     -0.021841     -0.025217
      3.67532      0.24599      8.63689         0.019152     -0.008037     -0.004870
      3.66549      0.25174     15.55267        -0.014732     -0.021181      0.005059
      1.11203      8.02091      5.18194         0.016750     -0.001439     -0.004435
      1.10220      8.02658     12.09765        -0.018879     -0.005961      0.004998
      1.10856      8.02605     19.00668         0.011654      0.000773      0.024843
      7.50742      3.03944      1.73125         0.019805      0.017821     -0.000377
      7.49755      3.05791      8.64351         0.002635     -0.005295      0.018668
      7.50018      3.06282     15.55282         0.004493      0.009795     -0.025417
     -2.72269      5.20954      5.18173         0.011567      0.001397      0.025751
     -2.72016      5.21449     12.09103         0.013083      0.012942     -0.019528
     -2.73015      5.23294     19.00326        -0.001690     -0.005207      0.001178
      3.16216      4.97572      1.71330        -0.033148     -0.013899     -0.012201
      3.15544      4.96876      8.64001         0.006208      0.012241     -0.014448
      3.15253      4.95257     15.53548        -0.017001     -0.008394     -0.000061
      1.62520      3.31973      5.19904        -0.002436      0.017102     -0.001082
      1.62229      3.30357     12.09457        -0.022013     -0.005901      0.012711
      1.61549      3.29658     19.02128         0.012416      0.023466      0.013288
      0.04595      0.00819      3.95936         0.001759      0.002705     -0.012442
     -4.77420      8.26867     13.44672        -0.004256      0.001770      0.000309
      9.10468     -0.03394     20.02291         0.008929     -0.002169     -0.031554
      0.44709      0.03376      0.71108        -0.006505      0.002377      0.026113
     -0.00034      0.00370      7.28785         0.003945     -0.001652     -0.003268
     -4.82071      8.26424     16.77517        -0.001940     -0.002681      0.017440
 -----------------------------------------------------------------------------------
    total drift:                                0.001242     -0.000293     -0.001521


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -934.62999454 eV

  energy  without entropy=     -934.62999454  energy(sigma->0) =     -934.62999454
 
 d Force = 0.8843170E-04[ 0.106E-04, 0.166E-03]  d Energy = 0.1005212E-03-0.121E-04
 d Force = 0.1150908E+00[ 0.115E+00, 0.115E+00]  d Ewald  = 0.1150954E+00-0.458E-05


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.04: real time    0.04


--------------------------------------------------------------------------------------------------------


 stress matrix after NEB project (eV)
    -46.70616      0.53383      0.35148
      0.53383    -43.91306     -0.32439
      0.35148     -0.32439    -45.94585
  FORCES: max atom, RMS     0.037959    0.013817
  FORCE total and by dimension    0.158751    0.033148
  Stress total and by dimension   78.878829   46.706156


--------------------------------------------------------------------------------------------------------


    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   :      61331.81 KBytes
  max/ min on nodes  :       5746.77       4787.61

    ORTHCH:  cpu time    0.24: real time    0.24
     LOOP+:  cpu time   10.58: real time   10.63


----------------------------------------- Iteration   75(   1)  ---------------------------------------


    POTLOK:  cpu time    0.03: real time    0.03
    SETDIJ:  cpu time    0.01: real time    0.01
     EDDAV:  cpu time    1.76: real time    1.77
       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    1.85: real time    1.85

 eigenvalue-minimisations  :  4248
 total energy-change (2. order) :-0.2473236E-04  (-0.7662208E-02)
 number of electron     863.9999991 magnetization 
 augmentation part      122.8600526 magnetization 

 Broyden mixing:
  rms(total) = 0.52071E-02    rms(broyden)= 0.51766E-02
  rms(prec ) = 0.53179E-02
  weight for this iteration     100.00

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      3158.96111844
  Ewald energy   TEWEN  =    -49543.33549981
  -Hartree energ DENC   =    -17288.41938245
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      3631.58335570
  PAW double counting   =    101751.35594054  -101747.60551651
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -8039.85631891
  atomic energy  EATOM  =     67142.68628395
  ---------------------------------------------------
  free energy    TOTEN  =      -934.63001906 eV

  energy without entropy =     -934.63001906  energy(sigma->0) =     -934.63001906


--------------------------------------------------------------------------------------------------------




----------------------------------------- Iteration   75(   2)  ---------------------------------------


    POTLOK:  cpu time    0.03: real time    0.03
    SETDIJ:  cpu time    0.01: real time    0.01
    EDDIAG:  cpu time    0.34: real time    0.34
  RMM-DIIS:  cpu time    0.73: real time    0.73
    ORTHCH:  cpu time    0.12: real time    0.12
       DOS:  cpu time    0.00: real time    0.00
    CHARGE:  cpu time    0.04: real time    0.05
    MIXING:  cpu time    0.00: real time    0.00
    --------------------------------------------
      LOOP:  cpu time    1.27: real time    1.28

 eigenvalue-minimisations  :  4176
 total energy-change (2. order) :-0.1806199E-03  (-0.2024612E-03)
 number of electron     863.9999991 magnetization 
 augmentation part      122.8600376 magnetization 

 Broyden mixing:
  rms(total) = 0.22352E-02    rms(broyden)= 0.22260E-02
  rms(prec ) = 0.23457E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.9414
  0.9414

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      3158.96111844
  Ewald energy   TEWEN  =    -49543.33549981
  -Hartree energ DENC   =    -17288.41691780
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      3631.58306644
  PAW double counting   =    101750.44642191  -101746.69605502
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -8039.85861779
  atomic energy  EATOM  =     67142.68628395
  ---------------------------------------------------
  free energy    TOTEN  =      -934.63019968 eV

  energy without entropy =     -934.63019968  energy(sigma->0) =     -934.63019968


--------------------------------------------------------------------------------------------------------




----------------------------------------- Iteration   75(   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    0.05: real time    0.05
    MIXING:  cpu time    0.00: real time    0.00
    --------------------------------------------
      LOOP:  cpu time    1.44: real time    1.45

 eigenvalue-minimisations  :  5077
 total energy-change (2. order) : 0.1352040E-04  (-0.6715473E-05)
 number of electron     863.9999991 magnetization 
 augmentation part      122.8600085 magnetization 

 Broyden mixing:
  rms(total) = 0.14440E-02    rms(broyden)= 0.14428E-02
  rms(prec ) = 0.15235E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.6772
  1.0502  2.3043

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      3158.96111844
  Ewald energy   TEWEN  =    -49543.33549981
  -Hartree energ DENC   =    -17288.41742633
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      3631.58308183
  PAW double counting   =    101750.25628590  -101746.50573484
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -8039.85829530
  atomic energy  EATOM  =     67142.68628395
  ---------------------------------------------------
  free energy    TOTEN  =      -934.63018616 eV

  energy without entropy =     -934.63018616  energy(sigma->0) =     -934.63018616


--------------------------------------------------------------------------------------------------------




----------------------------------------- Iteration   75(   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    0.76: real time    0.76
    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    1.30: real time    1.31

 eigenvalue-minimisations  :  4152
 total energy-change (2. order) : 0.3214562E-05  (-0.3536353E-05)
 number of electron     863.9999991 magnetization 
 augmentation part      122.8599738 magnetization 

 Broyden mixing:
  rms(total) = 0.47379E-03    rms(broyden)= 0.47323E-03
  rms(prec ) = 0.50155E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.3292
  2.2585  0.9478  0.7812

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      3158.96111844
  Ewald energy   TEWEN  =    -49543.33549981
  -Hartree energ DENC   =    -17288.41996368
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      3631.58321231
  PAW double counting   =    101749.94572919  -101746.19468248
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -8039.85638086
  atomic energy  EATOM  =     67142.68628395
  ---------------------------------------------------
  free energy    TOTEN  =      -934.63018295 eV

  energy without entropy =     -934.63018295  energy(sigma->0) =     -934.63018295


--------------------------------------------------------------------------------------------------------




----------------------------------------- Iteration   75(   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    0.50: real time    0.50
    ORTHCH:  cpu time    0.12: real time    0.12
       DOS:  cpu time    0.00: real time    0.00
    --------------------------------------------
      LOOP:  cpu time    1.00: real time    1.01

 eigenvalue-minimisations  :  2571
 total energy-change (2. order) : 0.8321804E-06  (-0.6208022E-07)
 number of electron     863.9999991 magnetization 
 augmentation part      122.8599738 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      3158.96111844
  Ewald energy   TEWEN  =    -49543.33549981
  -Hartree energ DENC   =    -17288.41991264
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      3631.58320096
  PAW double counting   =    101749.92858438  -101746.17751857
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -8039.85643882
  atomic energy  EATOM  =     67142.68628395
  ---------------------------------------------------
  free energy    TOTEN  =      -934.63018211 eV

  energy without entropy =     -934.63018211  energy(sigma->0) =     -934.63018211


--------------------------------------------------------------------------------------------------------




 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 -71.5063       2 -71.4711       3 -71.4842       4 -71.4835       5 -71.4706
       6 -71.5057       7 -71.5092       8 -71.4677       9 -71.4867      10 -71.4862
      11 -71.4672      12 -71.5084      13 -71.4934      14 -71.4558      15 -71.5095
      16 -71.5088      17 -71.4552      18 -71.4927      19 -71.4672      20 -71.4921
      21 -71.5060      22 -71.5068      23 -71.4923      24 -71.4677      25 -71.4941
      26 -71.4879      27 -71.5350      28 -71.5356      29 -71.4885      30 -71.4947
      31 -71.5086      32 -71.4850      33 -71.5116      34 -71.5124      35 -71.4858
      36 -71.5095      37 -71.7497      38 -71.7346      39 -71.6900      40 -71.6920
      41 -71.7364      42 -71.7519      43 -71.7282      44 -71.7303      45 -71.7048
      46 -71.7069      47 -71.7321      48 -71.7304      49 -71.7079      50 -71.7323
      51 -71.7060      52 -71.7083      53 -71.7337      54 -71.7100      55 -71.6967
      56 -71.6965      57 -71.6981      58 -71.6973      59 -71.6956      60 -71.6953
      61 -71.7542      62 -71.6965      63 -71.6945      64 -71.6935      65 -71.6954
      66 -71.7529      67 -71.7316      68 -71.6931      69 -71.6970      70 -71.6961
      71 -71.6923      72 -71.7304      73 -71.3114      74 -71.0900      75 -71.1490
      76 -71.1489      77 -71.0901      78 -71.3117      79 -44.6547      80 -44.5881
      81 -44.6200      82 -44.6200      83 -44.5884      84 -44.6552      85 -44.7041
      86 -44.6000      87 -44.6081      88 -44.6081      89 -44.6003      90 -44.7043
      91 -44.6123      92 -44.5908      93 -44.6356      94 -44.6356      95 -44.5908
      96 -44.6124      97 -44.7946      98 -44.9507      99 -44.8766     100 -44.9526
     101 -44.7961     102 -44.8788     103 -44.8378     104 -44.8679     105 -44.9029
     106 -44.9012     107 -44.8664     108 -44.8356     109 -86.5564     110 -86.5442
     111 -86.5359     112 -86.5359     113 -86.5442     114 -86.5563     115 -86.5817
     116 -86.5427     117 -86.5363     118 -86.5363     119 -86.5426     120 -86.5816
     121 -86.5623     122 -86.5397     123 -86.5476     124 -86.5474     125 -86.5396
     126 -86.5622     127 -35.7988     128 -35.7674     129 -36.1951     130 -36.1953
     131 -35.7678     132 -35.7996
 
 
 
 E-fermi :   2.0539     XC(G=0): -10.0062     alpha+bet :-11.5698


 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -36.0593      2.00000
      2     -36.0574      2.00000
      3     -36.0177      2.00000
      4     -36.0160      2.00000
      5     -35.9937      2.00000
      6     -35.9916      2.00000
      7     -35.9892      2.00000
      8     -35.9876      2.00000
      9     -35.9555      2.00000
     10     -35.9533      2.00000
     11     -35.9183      2.00000
     12     -35.9168      2.00000
     13     -35.8232      2.00000
     14     -35.8230      2.00000
     15     -35.7832      2.00000
     16     -35.7827      2.00000
     17     -35.7582      2.00000
     18     -35.7582      2.00000
     19     -35.7436      2.00000
     20     -35.7435      2.00000
     21     -35.7418      2.00000
     22     -35.7418      2.00000
     23     -35.7330      2.00000
     24     -35.7330      2.00000
     25     -35.7236      2.00000
     26     -35.7228      2.00000
     27     -35.7145      2.00000
     28     -35.7141      2.00000
     29     -35.7122      2.00000
     30     -35.7110      2.00000
     31     -18.3196      2.00000
     32     -18.3005      2.00000
     33     -18.2954      2.00000
     34     -18.2828      2.00000
     35     -18.2699      2.00000
     36     -18.2582      2.00000
     37     -18.2566      2.00000
     38     -18.2470      2.00000
     39     -18.2457      2.00000
     40     -18.2241      2.00000
     41     -18.2204      2.00000
     42     -18.1716      2.00000
     43     -18.1674      2.00000
     44     -18.1569      2.00000
     45     -18.1506      2.00000
     46     -18.1503      2.00000
     47     -18.0732      2.00000
     48     -18.0632      2.00000
     49     -17.5644      2.00000
     50     -17.4511      2.00000
     51     -17.4444      2.00000
     52     -17.3003      2.00000
     53     -17.2929      2.00000
     54     -17.2746      2.00000
     55     -17.2445      2.00000
     56     -17.2416      2.00000
     57     -17.2350      2.00000
     58     -17.2345      2.00000
     59     -17.2295      2.00000
     60     -17.2287      2.00000
     61     -17.2099      2.00000
     62     -17.1843      2.00000
     63     -17.1831      2.00000
     64     -17.1803      2.00000
     65     -17.1800      2.00000
     66     -17.1740      2.00000
     67     -17.1606      2.00000
     68     -17.1482      2.00000
     69     -17.1312      2.00000
     70     -17.1131      2.00000
     71     -17.1081      2.00000
     72     -17.1039      2.00000
     73     -17.0876      2.00000
     74     -17.0849      2.00000
     75     -17.0813      2.00000
     76     -17.0789      2.00000
     77     -17.0767      2.00000
     78     -17.0723      2.00000
     79     -17.0721      2.00000
     80     -17.0553      2.00000
     81     -17.0520      2.00000
     82     -17.0459      2.00000
     83     -17.0454      2.00000
     84     -17.0389      2.00000
     85     -17.0377      2.00000
     86     -17.0290      2.00000
     87     -17.0273      2.00000
     88     -17.0045      2.00000
     89     -16.9927      2.00000
     90     -16.9624      2.00000
     91     -16.9614      2.00000
     92     -16.9513      2.00000
     93     -16.9344      2.00000
     94     -16.9289      2.00000
     95     -16.9213      2.00000
     96     -16.9206      2.00000
     97     -16.9095      2.00000
     98     -16.8975      2.00000
     99     -16.8935      2.00000
    100     -16.8895      2.00000
    101     -16.8883      2.00000
    102     -16.8819      2.00000
    103     -16.8811      2.00000
    104     -16.8777      2.00000
    105     -16.8740      2.00000
    106     -16.8671      2.00000
    107     -16.8641      2.00000
    108     -16.8620      2.00000
    109     -16.8576      2.00000
    110     -16.8514      2.00000
    111     -16.8502      2.00000
    112     -16.8471      2.00000
    113     -16.8433      2.00000
    114     -16.8409      2.00000
    115     -16.8354      2.00000
    116     -16.8045      2.00000
    117     -16.8035      2.00000
    118     -16.7915      2.00000
    119     -16.7816      2.00000
    120     -16.7768      2.00000
    121     -16.7713      2.00000
    122     -16.7359      2.00000
    123     -16.7287      2.00000
    124     -16.6995      2.00000
    125     -16.6955      2.00000
    126     -16.6943      2.00000
    127     -16.6879      2.00000
    128     -16.6848      2.00000
    129     -16.6826      2.00000
    130     -16.6751      2.00000
    131     -16.6451      2.00000
    132     -16.6445      2.00000
    133     -16.6387      2.00000
    134     -16.6288      2.00000
    135     -16.6151      2.00000
    136     -16.6125      2.00000
    137     -16.5971      2.00000
    138     -16.5936      2.00000
    139     -15.5855      2.00000
    140     -15.4430      2.00000
    141     -15.4419      2.00000
    142     -15.4327      2.00000
    143     -15.4219      2.00000
    144     -15.3904      2.00000
    145     -15.3801      2.00000
    146     -15.3795      2.00000
    147     -15.3721      2.00000
    148     -15.3573      2.00000
    149     -15.3510      2.00000
    150     -15.3476      2.00000
    151     -15.3251      2.00000
    152     -15.3174      2.00000
    153     -15.3143      2.00000
    154     -15.3053      2.00000
    155     -15.2500      2.00000
    156     -15.2448      2.00000
    157     -15.2381      2.00000
    158     -15.2340      2.00000
    159     -15.2302      2.00000
    160     -15.2244      2.00000
    161     -15.2199      2.00000
    162     -15.2047      2.00000
    163     -15.2035      2.00000
    164     -15.1925      2.00000
    165     -15.1901      2.00000
    166     -15.1870      2.00000
    167     -15.1809      2.00000
    168     -15.1791      2.00000
    169     -15.1715      2.00000
    170     -15.1688      2.00000
    171     -15.1685      2.00000
    172     -15.1621      2.00000
    173     -15.1450      2.00000
    174     -15.1404      2.00000
    175     -15.1103      2.00000
    176     -15.1009      2.00000
    177     -15.0934      2.00000
    178     -15.0883      2.00000
    179     -15.0841      2.00000
    180     -15.0831      2.00000
    181     -15.0797      2.00000
    182     -15.0583      2.00000
    183     -15.0557      2.00000
    184     -15.0429      2.00000
    185     -15.0413      2.00000
    186     -15.0352      2.00000
    187     -15.0331      2.00000
    188     -15.0150      2.00000
    189     -15.0124      2.00000
    190     -14.9609      2.00000
    191     -14.9508      2.00000
    192     -14.9496      2.00000
    193     -14.9320      2.00000
    194     -14.7990      2.00000
    195     -14.7442      2.00000
    196     -14.7195      2.00000
    197     -14.6551      2.00000
    198     -14.6418      2.00000
    199      -5.3273      2.00000
    200      -5.1833      2.00000
    201      -5.1757      2.00000
    202      -5.0006      2.00000
    203      -4.9968      2.00000
    204      -4.9342      2.00000
    205      -4.9250      2.00000
    206      -4.9148      2.00000
    207      -4.9056      2.00000
    208      -4.9045      2.00000
    209      -4.8944      2.00000
    210      -4.8527      2.00000
    211      -4.8455      2.00000
    212      -4.8269      2.00000
    213      -4.8216      2.00000
    214      -4.8200      2.00000
    215      -4.8186      2.00000
    216      -4.8156      2.00000
    217      -3.2871      2.00000
    218      -3.1325      2.00000
    219      -3.0799      2.00000
    220      -3.0739      2.00000
    221      -3.0340      2.00000
    222      -3.0197      2.00000
    223      -3.0194      2.00000
    224      -3.0190      2.00000
    225      -3.0027      2.00000
    226      -2.9946      2.00000
    227      -2.9942      2.00000
    228      -2.9795      2.00000
    229      -2.9783      2.00000
    230      -2.9719      2.00000
    231      -2.9650      2.00000
    232      -2.9333      2.00000
    233      -2.9297      2.00000
    234      -2.9273      2.00000
    235      -2.8660      2.00000
    236      -2.8425      2.00000
    237      -2.8165      2.00000
    238      -2.7802      2.00000
    239      -2.7737      2.00000
    240      -2.7528      2.00000
    241      -2.7485      2.00000
    242      -2.7192      2.00000
    243      -2.6893      2.00000
    244      -2.6590      2.00000
    245      -2.6523      2.00000
    246      -2.6410      2.00000
    247      -2.6392      2.00000
    248      -2.6319      2.00000
    249      -2.6044      2.00000
    250      -2.6008      2.00000
    251      -2.5735      2.00000
    252      -2.5594      2.00000
    253      -2.5522      2.00000
    254      -2.5485      2.00000
    255      -2.5446      2.00000
    256      -2.5431      2.00000
    257      -2.4888      2.00000
    258      -2.4812      2.00000
    259      -2.4712      2.00000
    260      -2.4654      2.00000
    261      -2.4603      2.00000
    262      -2.4531      2.00000
    263      -2.4418      2.00000
    264      -2.4353      2.00000
    265      -2.4203      2.00000
    266      -2.4191      2.00000
    267      -2.4139      2.00000
    268      -2.4107      2.00000
    269      -2.4019      2.00000
    270      -2.3581      2.00000
    271      -2.3389      2.00000
    272      -2.3181      2.00000
    273      -2.3147      2.00000
    274      -2.1509      2.00000
    275      -1.8717      2.00000
    276      -1.7594      2.00000
    277      -1.1050      2.00000
    278      -1.0855      2.00000
    279      -1.0840      2.00000
    280      -1.0642      2.00000
    281      -1.0448      2.00000
    282      -1.0107      2.00000
    283      -0.8850      2.00000
    284      -0.8711      2.00000
    285      -0.8687      2.00000
    286      -0.8602      2.00000
    287      -0.7936      2.00000
    288      -0.7855      2.00000
    289      -0.7408      2.00000
    290      -0.7387      2.00000
    291      -0.7182      2.00000
    292      -0.6926      2.00000
    293      -0.6852      2.00000
    294      -0.6788      2.00000
    295      -0.6751      2.00000
    296      -0.6685      2.00000
    297      -0.6590      2.00000
    298      -0.6146      2.00000
    299      -0.5293      2.00000
    300      -0.5191      2.00000
    301      -0.5091      2.00000
    302      -0.5089      2.00000
    303      -0.5067      2.00000
    304      -0.4961      2.00000
    305      -0.4890      2.00000
    306      -0.4676      2.00000
    307      -0.4634      2.00000
    308      -0.4626      2.00000
    309      -0.4603      2.00000
    310      -0.4504      2.00000
    311      -0.4370      2.00000
    312      -0.4040      2.00000
    313      -0.3983      2.00000
    314      -0.3867      2.00000
    315      -0.3691      2.00000
    316      -0.3548      2.00000
    317      -0.3535      2.00000
    318      -0.3472      2.00000
    319      -0.3457      2.00000
    320      -0.3295      2.00000
    321      -0.3156      2.00000
    322      -0.3094      2.00000
    323      -0.2994      2.00000
    324      -0.2776      2.00000
    325      -0.2670      2.00000
    326      -0.2653      2.00000
    327      -0.2598      2.00000
    328      -0.2456      2.00000
    329      -0.0640      2.00000
    330      -0.0540      2.00000
    331       0.0121      2.00000
    332       0.0216      2.00000
    333       0.0392      2.00000
    334       0.0449      2.00000
    335       0.0475      2.00000
    336       0.0493      2.00000
    337       0.0507      2.00000
    338       0.0940      2.00000
    339       0.1049      2.00000
    340       0.1218      2.00000
    341       0.1237      2.00000
    342       0.1286      2.00000
    343       0.1406      2.00000
    344       0.1772      2.00000
    345       0.1797      2.00000
    346       0.1804      2.00000
    347       0.1932      2.00000
    348       0.1992      2.00000
    349       0.2027      2.00000
    350       0.2033      2.00000
    351       0.2335      2.00000
    352       0.2363      2.00000
    353       0.2544      2.00000
    354       0.2690      2.00000
    355       0.2720      2.00000
    356       0.2816      2.00000
    357       0.2855      2.00000
    358       0.3048      2.00000
    359       0.3768      2.00000
    360       0.3908      2.00000
    361       0.3994      2.00000
    362       0.4051      2.00000
    363       0.4250      2.00000
    364       0.4601      2.00000
    365       0.4699      2.00000
    366       0.6835      2.00000
    367       0.8752      2.00000
    368       0.8830      2.00000
    369       0.9262      2.00000
    370       0.9352      2.00000
    371       0.9516      2.00000
    372       0.9658      2.00000
    373       0.9731      2.00000
    374       0.9748      2.00000
    375       0.9906      2.00000
    376       0.9958      2.00000
    377       1.0206      2.00000
    378       1.0327      2.00000
    379       1.0655      2.00000
    380       1.1183      2.00000
    381       1.1383      2.00000
    382       1.1859      2.00000
    383       1.1918      2.00000
    384       1.2072      2.00000
    385       1.2399      2.00000
    386       1.2498      2.00000
    387       1.2518      2.00000
    388       1.2522      2.00000
    389       1.2537      2.00000
    390       1.2618      2.00000
    391       1.2656      2.00000
    392       1.2694      2.00000
    393       1.2961      2.00000
    394       1.3037      2.00000
    395       1.3082      2.00000
    396       1.3101      2.00000
    397       1.3145      2.00000
    398       1.3377      2.00000
    399       1.3585      2.00000
    400       1.3780      2.00000
    401       1.3873      2.00000
    402       1.3922      2.00000
    403       1.3962      2.00000
    404       1.4212      2.00000
    405       1.4266      2.00000
    406       1.4483      2.00000
    407       1.4517      2.00000
    408       1.4819      2.00000
    409       1.4910      2.00000
    410       1.5259      2.00000
    411       1.5364      2.00000
    412       1.5462      2.00000
    413       1.5642      2.00000
    414       1.5763      2.00000
    415       1.6242      2.00000
    416       1.6293      2.00000
    417       1.6498      2.00000
    418       1.6555      2.00000
    419       1.6607      2.00000
    420       1.6739      2.00000
    421       1.6832      2.00000
    422       1.6929      2.00000
    423       1.6982      2.00000
    424       1.7176      2.00000
    425       1.7244      2.00000
    426       1.7290      2.00000
    427       1.7291      2.00000
    428       1.7416      2.00000
    429       1.7716      2.00000
    430       1.7775      2.00000
    431       1.8028      2.00000
    432       1.8088      2.00000
    433       7.1067      0.00000
    434       7.7317      0.00000
    435       7.7777      0.00000
    436       8.1719      0.00000
    437       8.3943      0.00000
    438       8.4748      0.00000
    439       8.4970      0.00000
    440       8.5081      0.00000
    441       8.5481      0.00000
    442       8.5687      0.00000
    443       8.5754      0.00000
    444       8.5826      0.00000
    445       8.5836      0.00000
    446       8.6359      0.00000
    447       8.6393      0.00000
    448       8.6534      0.00000
    449       8.6835      0.00000
    450       8.7055      0.00000
    451       8.7163      0.00000
    452       8.7187      0.00000
    453       8.7235      0.00000
    454       8.7315      0.00000
    455       8.7421      0.00000
    456       8.7677      0.00000
    457       8.8666      0.00000
    458       8.9287      0.00000
    459       8.9298      0.00000
    460       8.9592      0.00000
    461       9.0237      0.00000
    462       9.0329      0.00000
    463       9.0336      0.00000
    464       9.0455      0.00000
    465       9.0562      0.00000
    466       9.0661      0.00000
    467       9.0667      0.00000
    468       9.0848      0.00000
    469       9.0960      0.00000
    470       9.1368      0.00000
    471       9.1456      0.00000
    472       9.1677      0.00000
    473       9.1851      0.00000
    474       9.2077      0.00000
    475       9.2240      0.00000
    476       9.2407      0.00000
    477       9.2416      0.00000
    478       9.2520      0.00000
    479       9.2522      0.00000
    480       9.2607      0.00000
    481       9.2720      0.00000
    482       9.2730      0.00000
    483       9.2863      0.00000
    484       9.2937      0.00000
    485       9.3083      0.00000
    486       9.3350      0.00000
    487       9.3589      0.00000
    488       9.3719      0.00000
    489       9.3854      0.00000
    490       9.4720      0.00000
    491       9.5022      0.00000
    492       9.5061      0.00000
    493       9.5098      0.00000
    494       9.5145      0.00000
    495       9.5158      0.00000
    496       9.5389      0.00000
    497       9.5418      0.00000
    498       9.5513      0.00000
    499       9.5604      0.00000
    500       9.5643      0.00000
    501       9.5675      0.00000
    502       9.5736      0.00000
    503       9.6016      0.00000
    504       9.6036      0.00000
    505       9.6057      0.00000
    506       9.6350      0.00000
    507       9.6415      0.00000
    508       9.6445      0.00000
    509       9.6494      0.00000
    510       9.6544      0.00000
    511       9.6583      0.00000
    512       9.6837      0.00000
    513       9.6940      0.00000
    514       9.7035      0.00000
    515       9.7205      0.00000
    516       9.7235      0.00000
    517       9.7298      0.00000
    518       9.7642      0.00000
    519       9.7667      0.00000
    520       9.7897      0.00000
    521       9.8165      0.00000
    522       9.8235      0.00000

 k-point     2 :       0.5000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -36.0593      2.00000
      2     -36.0574      2.00000
      3     -36.0177      2.00000
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      5     -35.9937      2.00000
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    150     -15.3446      2.00000
    151     -15.3428      2.00000
    152     -15.3131      2.00000
    153     -15.3095      2.00000
    154     -15.3072      2.00000
    155     -15.3058      2.00000
    156     -15.3012      2.00000
    157     -15.2654      2.00000
    158     -15.2584      2.00000
    159     -15.2504      2.00000
    160     -15.2455      2.00000
    161     -15.2161      2.00000
    162     -15.2151      2.00000
    163     -15.2132      2.00000
    164     -15.2089      2.00000
    165     -15.1969      2.00000
    166     -15.1904      2.00000
    167     -15.1794      2.00000
    168     -15.1759      2.00000
    169     -15.1671      2.00000
    170     -15.1622      2.00000
    171     -15.1263      2.00000
    172     -15.1260      2.00000
    173     -15.1175      2.00000
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    178     -15.0857      2.00000
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    180     -15.0688      2.00000
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    182     -15.0594      2.00000
    183     -15.0528      2.00000
    184     -15.0463      2.00000
    185     -15.0460      2.00000
    186     -15.0420      2.00000
    187     -15.0391      2.00000
    188     -15.0011      2.00000
    189     -14.9997      2.00000
    190     -14.9744      2.00000
    191     -14.9551      2.00000
    192     -14.9509      2.00000
    193     -14.9043      2.00000
    194     -14.7828      2.00000
    195     -14.7277      2.00000
    196     -14.7136      2.00000
    197     -14.6548      2.00000
    198     -14.6456      2.00000
    199      -5.1940      2.00000
    200      -5.1250      2.00000
    201      -5.0887      2.00000
    202      -5.0752      2.00000
    203      -5.0065      2.00000
    204      -5.0042      2.00000
    205      -4.9945      2.00000
    206      -4.9281      2.00000
    207      -4.9255      2.00000
    208      -4.9224      2.00000
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    212      -4.8389      2.00000
    213      -4.8283      2.00000
    214      -4.7929      2.00000
    215      -4.7817      2.00000
    216      -4.7405      2.00000
    217      -3.3128      2.00000
    218      -3.3070      2.00000
    219      -3.2399      2.00000
    220      -3.2252      2.00000
    221      -3.2022      2.00000
    222      -3.1946      2.00000
    223      -3.1770      2.00000
    224      -2.9951      2.00000
    225      -2.9872      2.00000
    226      -2.9775      2.00000
    227      -2.9688      2.00000
    228      -2.9561      2.00000
    229      -2.9527      2.00000
    230      -2.9121      2.00000
    231      -2.8962      2.00000
    232      -2.8902      2.00000
    233      -2.8728      2.00000
    234      -2.8653      2.00000
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    236      -2.8471      2.00000
    237      -2.8438      2.00000
    238      -2.8239      2.00000
    239      -2.8192      2.00000
    240      -2.8059      2.00000
    241      -2.7919      2.00000
    242      -2.7911      2.00000
    243      -2.7523      2.00000
    244      -2.6744      2.00000
    245      -2.6595      2.00000
    246      -2.6484      2.00000
    247      -2.6329      2.00000
    248      -2.6185      2.00000
    249      -2.6158      2.00000
    250      -2.6079      2.00000
    251      -2.5880      2.00000
    252      -2.5793      2.00000
    253      -2.5618      2.00000
    254      -2.5365      2.00000
    255      -2.4922      2.00000
    256      -2.4766      2.00000
    257      -2.4634      2.00000
    258      -2.4515      2.00000
    259      -2.4489      2.00000
    260      -2.4339      2.00000
    261      -2.4250      2.00000
    262      -2.4191      2.00000
    263      -2.4148      2.00000
    264      -2.3728      2.00000
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    266      -2.3455      2.00000
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    268      -2.3339      2.00000
    269      -2.3305      2.00000
    270      -2.3221      2.00000
    271      -2.2807      2.00000
    272      -2.2758      2.00000
    273      -2.2077      2.00000
    274      -2.1436      2.00000
    275      -1.8735      2.00000
    276      -1.7356      2.00000
    277      -1.0636      2.00000
    278      -1.0030      2.00000
    279      -0.9953      2.00000
    280      -0.9787      2.00000
    281      -0.9780      2.00000
    282      -0.9745      2.00000
    283      -0.9528      2.00000
    284      -0.8402      2.00000
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    292      -0.6854      2.00000
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    295      -0.6133      2.00000
    296      -0.5934      2.00000
    297      -0.5814      2.00000
    298      -0.5780      2.00000
    299      -0.5639      2.00000
    300      -0.5505      2.00000
    301      -0.5482      2.00000
    302      -0.5368      2.00000
    303      -0.5250      2.00000
    304      -0.4899      2.00000
    305      -0.4851      2.00000
    306      -0.4837      2.00000
    307      -0.4734      2.00000
    308      -0.4672      2.00000
    309      -0.4580      2.00000
    310      -0.4536      2.00000
    311      -0.4312      2.00000
    312      -0.4238      2.00000
    313      -0.4157      2.00000
    314      -0.3989      2.00000
    315      -0.3967      2.00000
    316      -0.3490      2.00000
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    318      -0.3334      2.00000
    319      -0.3205      2.00000
    320      -0.3153      2.00000
    321      -0.3070      2.00000
    322      -0.2967      2.00000
    323      -0.2827      2.00000
    324      -0.2535      2.00000
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    326      -0.2427      2.00000
    327      -0.2088      2.00000
    328      -0.1974      2.00000
    329      -0.1950      2.00000
    330      -0.1556      2.00000
    331      -0.1041      2.00000
    332      -0.0930      2.00000
    333      -0.0484      2.00000
    334      -0.0467      2.00000
    335      -0.0435      2.00000
    336      -0.0309      2.00000
    337       0.0251      2.00000
    338       0.0467      2.00000
    339       0.0636      2.00000
    340       0.0934      2.00000
    341       0.1125      2.00000
    342       0.1163      2.00000
    343       0.1517      2.00000
    344       0.1528      2.00000
    345       0.1628      2.00000
    346       0.1656      2.00000
    347       0.1725      2.00000
    348       0.1868      2.00000
    349       0.2070      2.00000
    350       0.2202      2.00000
    351       0.2260      2.00000
    352       0.2332      2.00000
    353       0.2715      2.00000
    354       0.3093      2.00000
    355       0.3126      2.00000
    356       0.3372      2.00000
    357       0.3375      2.00000
    358       0.4197      2.00000
    359       0.4342      2.00000
    360       0.4544      2.00000
    361       0.4750      2.00000
    362       0.4958      2.00000
    363       0.5045      2.00000
    364       0.5090      2.00000
    365       0.5184      2.00000
    366       0.5623      2.00000
    367       0.8354      2.00000
    368       0.8788      2.00000
    369       0.9182      2.00000
    370       0.9275      2.00000
    371       0.9384      2.00000
    372       0.9598      2.00000
    373       0.9922      2.00000
    374       1.0370      2.00000
    375       1.0647      2.00000
    376       1.0677      2.00000
    377       1.0924      2.00000
    378       1.1022      2.00000
    379       1.1387      2.00000
    380       1.1480      2.00000
    381       1.1517      2.00000
    382       1.1682      2.00000
    383       1.1784      2.00000
    384       1.1812      2.00000
    385       1.1873      2.00000
    386       1.2137      2.00000
    387       1.2287      2.00000
    388       1.2296      2.00000
    389       1.2412      2.00000
    390       1.2431      2.00000
    391       1.2563      2.00000
    392       1.2704      2.00000
    393       1.2940      2.00000
    394       1.2958      2.00000
    395       1.3102      2.00000
    396       1.3170      2.00000
    397       1.3326      2.00000
    398       1.3442      2.00000
    399       1.3484      2.00000
    400       1.3649      2.00000
    401       1.3757      2.00000
    402       1.3887      2.00000
    403       1.4068      2.00000
    404       1.4112      2.00000
    405       1.4350      2.00000
    406       1.4432      2.00000
    407       1.4716      2.00000
    408       1.4750      2.00000
    409       1.4831      2.00000
    410       1.4844      2.00000
    411       1.5067      2.00000
    412       1.5189      2.00000
    413       1.5468      2.00000
    414       1.5516      2.00000
    415       1.5543      2.00000
    416       1.5680      2.00000
    417       1.5696      2.00000
    418       1.5838      2.00000
    419       1.5966      2.00000
    420       1.6034      2.00000
    421       1.6123      2.00000
    422       1.6311      2.00000
    423       1.6366      2.00000
    424       1.6591      2.00000
    425       1.6659      2.00000
    426       1.7388      2.00000
    427       1.7695      2.00000
    428       1.7837      2.00000
    429       1.7968      2.00000
    430       1.7997      2.00000
    431       1.8057      2.00000
    432       1.8168      2.00000
    433       7.6503      0.00000
    434       8.1100      0.00000
    435       8.1502      0.00000
    436       8.1814      0.00000
    437       8.1906      0.00000
    438       8.4215      0.00000
    439       8.4402      0.00000
    440       8.4500      0.00000
    441       8.4673      0.00000
    442       8.4798      0.00000
    443       8.5206      0.00000
    444       8.5511      0.00000
    445       8.5524      0.00000
    446       8.6023      0.00000
    447       8.6308      0.00000
    448       8.6526      0.00000
    449       8.6623      0.00000
    450       8.7610      0.00000
    451       8.7730      0.00000
    452       8.7912      0.00000
    453       8.8251      0.00000
    454       8.8486      0.00000
    455       8.8697      0.00000
    456       8.8724      0.00000
    457       8.8936      0.00000
    458       8.9050      0.00000
    459       8.9223      0.00000
    460       8.9298      0.00000
    461       8.9405      0.00000
    462       8.9748      0.00000
    463       8.9776      0.00000
    464       8.9876      0.00000
    465       9.0257      0.00000
    466       9.0762      0.00000
    467       9.0766      0.00000
    468       9.0918      0.00000
    469       9.1270      0.00000
    470       9.1464      0.00000
    471       9.1466      0.00000
    472       9.1607      0.00000
    473       9.1633      0.00000
    474       9.1776      0.00000
    475       9.2168      0.00000
    476       9.2291      0.00000
    477       9.2330      0.00000
    478       9.2469      0.00000
    479       9.2593      0.00000
    480       9.2776      0.00000
    481       9.3029      0.00000
    482       9.3224      0.00000
    483       9.3252      0.00000
    484       9.3468      0.00000
    485       9.3549      0.00000
    486       9.3570      0.00000
    487       9.3667      0.00000
    488       9.3791      0.00000
    489       9.3907      0.00000
    490       9.4035      0.00000
    491       9.4080      0.00000
    492       9.4138      0.00000
    493       9.4335      0.00000
    494       9.4388      0.00000
    495       9.4425      0.00000
    496       9.4431      0.00000
    497       9.4605      0.00000
    498       9.4662      0.00000
    499       9.4786      0.00000
    500       9.4870      0.00000
    501       9.4886      0.00000
    502       9.4999      0.00000
    503       9.5146      0.00000
    504       9.5477      0.00000
    505       9.5571      0.00000
    506       9.5793      0.00000
    507       9.5842      0.00000
    508       9.6130      0.00000
    509       9.6406      0.00000
    510       9.6522      0.00000
    511       9.6723      0.00000
    512       9.6902      0.00000
    513       9.7072      0.00000
    514       9.7091      0.00000
    515       9.7370      0.00000
    516       9.7513      0.00000
    517       9.7581      0.00000
    518       9.7865      0.00000
    519       9.8104      0.00000
    520       9.8376      0.00000
    521       9.8418      0.00000
    522       9.8686      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
 12.376 -15.074   0.024  -0.065  -0.044  -0.030   0.081   0.055
-15.074  18.381  -0.031   0.082   0.055   0.039  -0.104  -0.070
  0.024  -0.031  -8.567   0.026   0.020  10.309  -0.035  -0.027
 -0.065   0.082   0.026  -8.642  -0.054  -0.035  10.409   0.072
 -0.044   0.055   0.020  -0.054  -8.599  -0.027   0.072  10.352
 -0.030   0.039  10.309  -0.035  -0.027 -12.255   0.047   0.037
  0.081  -0.104  -0.035  10.409   0.072   0.047 -12.389  -0.097
  0.055  -0.070  -0.027   0.072  10.352   0.037  -0.097 -12.313
 total augmentation occupancy for first ion, spin component:           1
  2.916   0.521  -0.089   0.245   0.168  -0.038   0.108   0.074
  0.521   0.138  -0.084   0.230   0.156  -0.021   0.060   0.040
 -0.089  -0.084   2.209  -0.037  -0.044   0.262  -0.036  -0.031
  0.245   0.230  -0.037   2.372   0.112  -0.036   0.374   0.081
  0.168   0.156  -0.044   0.112   2.263  -0.031   0.081   0.308
 -0.038  -0.021   0.262  -0.036  -0.031   0.036  -0.011  -0.009
  0.108   0.060  -0.036   0.374   0.081  -0.011   0.069   0.024
  0.074   0.040  -0.031   0.081   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    0.02: real time    0.01
    FORNL :  cpu time    0.44: real time    0.44
    STRESS:  cpu time    1.33: real time    1.33
    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  3158.96112  3158.96112  3158.96112
  Ewald  -16832.82085-16855.88955-15855.09377    16.89711    33.82320   -49.84112
  Hartree  5621.05514  5609.48397  6057.88102     8.12357    18.15516    -9.48917
  E(xc)   -4053.13721 -4053.26706 -4048.53379     0.05519     0.02677    -0.26697
  Local   -2049.62683 -2020.79906 -3385.03820   -24.05011   -51.96175    42.34730
  n-local -2180.14615 -2181.06927 -2195.65114    -0.04484     0.50224     0.57093
  augment  1163.91604  1164.39945  1164.12883    -0.02007    -0.03949     1.02735
  Kinetic 15125.06061 15134.27202 15057.40983    -0.43467    -0.82552    15.97431
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total     -46.73814   -43.90839   -45.93611     0.52618    -0.31940     0.32262
  in kB     -45.70397   -42.93683   -44.91968     0.51454    -0.31234     0.31549
  external pressure =      -44.52 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
 -----------------------------------------------------------------------------------------------
   0.859E+02 -.145E+01 0.100E+03   -.104E+03 0.112E+02 -.127E+03   0.178E+02 -.979E+01 0.264E+02   -.120E-02 -.265E-03 0.271E-03
   0.843E+02 -.257E+01 0.915E+02   -.998E+02 0.138E+02 -.119E+03   0.155E+02 -.113E+02 0.276E+02   -.132E-02 -.348E-03 0.625E-03
   0.936E+02 0.565E+01 0.112E+03   -.112E+03 0.325E+01 -.139E+03   0.181E+02 -.889E+01 0.268E+02   -.111E-02 -.768E-03 0.101E-02
   -.936E+02 -.563E+01 -.112E+03   0.112E+03 -.327E+01 0.139E+03   -.181E+02 0.890E+01 -.268E+02   0.104E-02 0.597E-03 -.105E-02
   -.844E+02 0.256E+01 -.915E+02   0.998E+02 -.138E+02 0.119E+03   -.155E+02 0.113E+02 -.276E+02   0.126E-02 0.220E-03 -.638E-03
   -.859E+02 0.145E+01 -.100E+03   0.104E+03 -.113E+02 0.127E+03   -.178E+02 0.980E+01 -.264E+02   0.117E-02 0.673E-04 -.257E-03
   -.443E+02 0.733E+02 0.997E+02   0.439E+02 -.924E+02 -.127E+03   0.474E+00 0.191E+02 0.277E+02   -.716E-03 0.149E-02 -.868E-03
   -.403E+02 0.735E+02 0.926E+02   0.386E+02 -.925E+02 -.120E+03   0.170E+01 0.190E+02 0.277E+02   -.410E-03 0.165E-02 0.280E-03
   -.512E+02 0.773E+02 0.111E+03   0.520E+02 -.970E+02 -.138E+03   -.835E+00 0.197E+02 0.270E+02   -.110E-02 0.106E-02 -.139E-02
   0.512E+02 -.773E+02 -.111E+03   -.520E+02 0.970E+02 0.138E+03   0.829E+00 -.197E+02 -.270E+02   0.126E-02 -.106E-02 0.133E-02
   0.403E+02 -.735E+02 -.926E+02   -.385E+02 0.925E+02 0.120E+03   -.170E+01 -.190E+02 -.277E+02   0.540E-03 -.161E-02 -.243E-03
   0.443E+02 -.733E+02 -.997E+02   -.438E+02 0.924E+02 0.127E+03   -.484E+00 -.191E+02 -.277E+02   0.876E-03 -.152E-02 0.804E-03
   -.425E+02 -.769E+02 0.991E+02   0.598E+02 0.860E+02 -.127E+03   -.173E+02 -.919E+01 0.275E+02   0.796E-03 -.827E-03 -.337E-03
   -.434E+02 -.720E+02 0.928E+02   0.606E+02 0.797E+02 -.121E+03   -.173E+02 -.776E+01 0.278E+02   0.805E-03 0.850E-05 -.467E-04
   -.420E+02 -.843E+02 0.111E+03   0.590E+02 0.947E+02 -.138E+03   -.170E+02 -.103E+02 0.270E+02   0.645E-03 -.161E-03 -.136E-03
   0.420E+02 0.843E+02 -.111E+03   -.590E+02 -.946E+02 0.138E+03   0.170E+02 0.103E+02 -.270E+02   -.758E-03 0.292E-03 0.725E-04
   0.434E+02 0.720E+02 -.928E+02   -.606E+02 -.797E+02 0.121E+03   0.173E+02 0.776E+01 -.278E+02   -.862E-03 0.105E-03 -.374E-04
   0.425E+02 0.769E+02 -.990E+02   -.598E+02 -.860E+02 0.127E+03   0.173E+02 0.918E+01 -.275E+02   -.860E-03 0.990E-03 0.290E-03
   -.860E+02 -.165E+01 0.973E+02   0.102E+03 -.882E+01 -.125E+03   -.159E+02 0.105E+02 0.276E+02   -.142E-02 -.523E-03 -.401E-03
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   0.146E+01 0.147E+00 -.722E+02   -.170E+01 -.174E+00 0.801E+02   0.234E+00 0.244E-01 -.785E+01   0.193E-05 -.292E-04 -.108E-03
 -----------------------------------------------------------------------------------------------
   0.508E-01 0.157E-03 0.296E-01   -.286E-12 0.646E-13 -.242E-12   -.498E-01 0.108E-03 -.313E-01   0.316E-04 -.287E-04 0.993E-04
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      2.81235      0.68584      0.50664        -0.002413      0.006693      0.008270
      2.94678      0.74541      7.36016        -0.010195      0.000925     -0.001349
      2.80492      0.66297     14.32713         0.000913      0.003090      0.005349
      1.97254      7.60940      6.40754        -0.002505     -0.001581     -0.007202
      1.83072      7.52698     13.37439         0.010459      0.000405     -0.000023
      1.96534      7.58664     20.22785         0.002017     -0.004438     -0.009853
      7.49945      2.15589      0.45474        -0.000628      0.004375      0.005156
      7.43990      2.18064      7.36415        -0.004577      0.008713     -0.001946
      7.55022      2.13126     14.31027        -0.002264      0.002001      0.000685
     -2.77263      6.14122      6.42431         0.001113     -0.003495     -0.002814
     -2.66237      6.09182     13.37040         0.003080     -0.009234      0.000999
     -2.72196      6.11660     20.27983        -0.001564     -0.006485     -0.007209
      3.95310      5.40299      0.44706         0.003419      0.000313      0.008548
      3.94788      5.34447      7.35787        -0.000916     -0.005859      0.007291
      3.94434      5.44785     14.29409         0.003299      0.000329      0.003771
      0.83321      2.82461      6.44049        -0.001529     -0.000487     -0.005674
      0.82967      2.92794     13.37671         0.002635      0.005313     -0.008535
      0.82425      2.86938     20.28753         0.000048     -0.000318     -0.011666
      1.85856      7.54950      3.90370        -0.000725     -0.005203      0.003360
      1.97320      7.61509     10.87901        -0.007701     -0.003567     -0.003874
      1.84706      7.54111     17.72586        -0.005589      0.002936      0.005735
      2.93035      0.73122      3.00860         0.004620     -0.000922     -0.003690
      2.80426      0.65723      9.85547         0.006970      0.005343      0.005812
      2.91916      0.72291     16.83100        -0.001027      0.007018     -0.001710
     -2.68773      6.12369      3.92618         0.000902     -0.001171     -0.000892
     -2.78905      6.17625     10.87271        -0.005408      0.001458      0.000643
     -2.78031      6.18226     17.77509        -0.000294      0.008596      0.000278
      7.55779      2.09034      2.95946        -0.001419     -0.010526      0.001283
      7.56661      2.09624      9.86180         0.004190     -0.003189      0.001303
      7.46542      2.14875     16.80831        -0.002162     -0.000843      0.003407
      0.82829      2.88429      3.93944        -0.004909     -0.000003      0.009915
      0.82869      2.74666     10.88088         0.000182     -0.001506      0.007916
      0.83599      2.77357     17.78428        -0.001370     -0.004822      0.006580
      3.94149      5.49879      2.95028         0.003337      0.004232     -0.005190
      3.94885      5.52576      9.85366         0.002030      0.001325     -0.005523
      3.94925      5.38800     16.79506         0.007334      0.000490     -0.006916
     -0.85383      4.03186      1.73897        -0.004083     -0.001451     -0.002273
     -0.84035      4.02242      8.63448         0.001203      0.005214     -0.008271
     -0.84862      4.03811     15.57842        -0.002022     -0.001212      0.002604
      5.62637      4.23439      5.15613        -0.005842     -0.005466     -0.002957
      5.61797      4.25007     12.10008        -0.007514     -0.010180      0.008095
      5.63140      4.24066     18.99551        -0.003738     -0.004733      0.002623
      1.70675      5.51056      1.70096         0.004185      0.004529      0.000698
      1.71255      5.53887      8.62046        -0.007371      0.002603     -0.000767
      1.70751      5.50720     15.54590        -0.000613      0.004731     -0.004459
      3.06990      2.76520      5.18867         0.011043     -0.008113      0.004308
      3.06496      2.73360     12.11410         0.014649     -0.005327      0.000868
      3.07064      2.76200     19.03359         0.005462     -0.007871     -0.000003
     -0.87883      6.98591      1.73719        -0.004807      0.016012      0.012581
     -0.87226      6.98451      8.61519        -0.002350      0.006542      0.008219
     -0.85476      6.99530     15.56192        -0.004029      0.004485      0.000716
      5.63244      1.27701      5.17265         0.001049      0.006814     -0.000929
      5.64982      1.28786     12.11943         0.001535      0.000118     -0.008779
      5.65638      1.28645     18.99732         0.003327     -0.006819     -0.012509
      5.03030      1.01182      1.66657         0.005701      0.007713      0.007655
      5.03294      1.01535      8.71594        -0.002715      0.002658     -0.003865
      5.01275      1.04158     15.49583         0.005817      0.007040     -0.001097
     -0.23530      7.23085      5.23869        -0.001682     -0.003090      0.000691
     -0.25545      7.25708     12.01868         0.004230     -0.000363      0.003483
     -0.25279      7.26057     19.06814        -0.002868     -0.004029     -0.008009
      6.14602      3.80653      1.77176        -0.007180     -0.003687      0.001969
      6.15154      3.84783      8.71630         0.003827     -0.000846     -0.001972
      6.14578      3.84170     15.52129         0.000545      0.000535      0.009850
     -1.36810      4.43076      5.21334        -0.004383      0.000252     -0.009990
     -1.37396      4.42465     12.01826        -0.007826      0.001686      0.001958
     -1.36854      4.46602     18.96273         0.003643      0.003427     -0.002031
      3.17662      3.41275      1.75677         0.009814     -0.008612      0.004695
      3.14440      3.40904      8.72694         0.002686     -0.001490      0.001828
      3.15231      3.39060     15.51827         0.009103     -0.001396     -0.005224
      1.62525      4.88183      5.21620        -0.007884     -0.002364      0.005067
      1.63309      4.86337     12.00762        -0.001206     -0.000550     -0.001563
      1.60069      4.85968     18.97777        -0.007848      0.004494     -0.004146
      0.05653      0.00308      1.60769        -0.001595      0.005917     -0.016017
      0.00122      0.00254      8.26590         0.005953     -0.001233      0.002166
     -4.79137      8.26752     15.79597         0.001108      0.000660     -0.012846
      0.01670      0.00491      4.93864        -0.000836     -0.000889      0.009208
     -4.77592      8.26990     12.46862        -0.005723      0.001072      0.000058
     -0.05530     -0.00313     19.12689        -0.000560     -0.006295      0.020204
      1.20799      2.13669      1.77861        -0.001373     -0.001609     -0.002218
      1.18818      2.04245      8.65078        -0.005011      0.001254      0.003570
      1.18509      2.07049     15.54869        -0.003323      0.005484      0.000908
      3.59242      6.20190      5.18585         0.002269     -0.004490     -0.000484
      3.58932      6.23000     12.08374         0.004185     -0.000811     -0.003346
      3.56948      6.13543     18.95587         0.000121      0.002367      0.002110
      7.18969     -0.00934      1.72062        -0.006173     -0.002868      0.005082
      7.19381      0.00193      8.64504         0.000334      0.001705     -0.001392
      7.14192      0.00380     15.53726         0.002104     -0.000582     -0.008080
      2.41168     -0.00377      5.19727        -0.002458     -0.000536      0.008017
     -2.41633      8.27055     12.08952        -0.000152     -0.002858      0.001166
      2.36372      0.00933     19.01414         0.006294      0.001562     -0.005463
     -3.56005      6.15159      1.76422         0.002338      0.001321     -0.010019
      5.95478      6.22704      8.64514        -0.000950     -0.000727      0.001226
     -3.57964      6.20422     15.53792        -0.004519      0.002331      0.005251
     -1.19499      2.06826      5.19662         0.005737     -0.001950     -0.005167
     -1.17723      2.04545     12.08942         0.001849      0.001285     -0.001207
     -1.21466      2.12094     18.97031        -0.000968     -0.000256      0.009817
     -0.00102      5.49756      6.92761        -0.004319     -0.004497      0.000036
     -0.00075      5.50745     13.81194        -0.000709      0.000535      0.001590
     -0.02274      5.49991      0.01149         0.008590      0.001266     -0.001376
      4.77834      2.76500      6.92262         0.000489     -0.000463     -0.001229
      4.77864      2.77493     13.80693         0.004365      0.004383      0.000377
      4.80019      2.77249     20.72313        -0.008614     -0.001288      0.001227
      4.76047      2.70708      3.47139        -0.008669      0.004883     -0.000084
      4.78108      2.75029     10.40376        -0.002445      0.000914      0.000681
      4.77010      2.74406     17.27318        -0.005965     -0.005935      0.008439
      0.00739      5.52834      3.46141         0.005907      0.005850     -0.009197
     -0.00349      5.52222     10.33078         0.002230     -0.001273     -0.000692
      0.01706      5.56544     17.26314         0.008580     -0.004930      0.000284
      3.66883      0.24655      1.72780        -0.007833     -0.015424     -0.022877
      3.67547      0.24608      8.63692         0.014388     -0.006315     -0.004593
      3.66538      0.25165     15.55284        -0.009838     -0.016548      0.001426
      1.11213      8.02095      5.18177         0.011821     -0.000210     -0.000979
      1.10205      8.02644     12.09762        -0.014110     -0.004011      0.004684
      1.10867      8.02603     19.00672         0.008366     -0.000169      0.022668
      7.50752      3.03959      1.73127         0.016244      0.013456      0.002144
      7.49764      3.05792      8.64368         0.000724     -0.004587      0.015877
      7.50016      3.06284     15.55283         0.003618      0.008235     -0.022770
     -2.72264      5.20954      5.18173         0.008719     -0.000072      0.022734
     -2.72023      5.21449     12.09087         0.011130      0.010574     -0.016600
     -2.73021      5.23282     19.00324        -0.002498     -0.004233     -0.001355
      3.16205      4.97555      1.71314        -0.026226     -0.010585     -0.010327
      3.15541      4.96889      8.63976         0.005629      0.009513     -0.011830
      3.15249      4.95261     15.53548        -0.014074     -0.008275     -0.001139
      1.62519      3.31972      5.19905        -0.000250      0.014567      0.000300
      1.62228      3.30346     12.09483        -0.017411     -0.004539      0.010288
      1.61554      3.29677     19.02144         0.010929      0.017879      0.010806
      0.04623      0.00812      3.95926         0.001717      0.002690     -0.008785
     -4.77448      8.26870     13.44673        -0.004269      0.001829      0.000147
      9.10469     -0.03405     20.02295         0.006494     -0.002191     -0.025718
      0.44709      0.03387      0.71102        -0.004673      0.002348      0.021622
     -0.00006      0.00367      7.28784         0.003978     -0.001715     -0.002197
     -4.82099      8.26431     16.77528        -0.001876     -0.002672      0.012575
 -----------------------------------------------------------------------------------
    total drift:                                0.001021      0.000237     -0.001617


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -934.63018211 eV

  energy  without entropy=     -934.63018211  energy(sigma->0) =     -934.63018211
 
 d Force = 0.1844106E-03[ 0.169E-03, 0.200E-03]  d Energy = 0.1875703E-03-0.316E-05
 d Force =-0.1783986E-01[-0.177E-01,-0.180E-01]  d Ewald  =-0.1784175E-01 0.189E-05


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.04: real time    0.04


--------------------------------------------------------------------------------------------------------


 stress matrix after NEB project (eV)
    -46.73814      0.52618      0.32262
      0.52618    -43.90839     -0.31940
      0.32262     -0.31940    -45.93611
  FORCES: max atom, RMS     0.030108    0.011528
  FORCE total and by dimension    0.132451    0.026226
  Stress total and by dimension   78.889117   46.738144
 Conjugate gradient step on ions:
 trial-energy change:   -0.000188  1 .order   -0.000184   -0.000200   -0.000169
  (g-gl).g = 0.466E-03      g.g   = 0.486E-03  gl.gl    = 0.277E-03
 g(Force)  = 0.486E-03   g(Stress)= 0.000E+00 ortho     = 0.954E-05
 gamma     =   1.68202
 trial     =   0.39749
 opt step  =   1.58995  (harmonic =   2.59866) maximal distance =0.00265114
 next E    =  -934.630647   (d E  =  -0.00065)


--------------------------------------------------------------------------------------------------------


    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   :      61331.20 KBytes
  max/ min on nodes  :       5747.38       4788.25

    ORTHCH:  cpu time    0.24: real time    0.25
     LOOP+:  cpu time    9.13: real time    9.18


----------------------------------------- Iteration   76(   1)  ---------------------------------------


    POTLOK:  cpu time    0.03: real time    0.03
    SETDIJ:  cpu time    0.01: real time    0.01
     EDDAV:  cpu time    1.74: real time    1.75
       DOS:  cpu time    0.00: real time    0.00
    CHARGE:  cpu time    0.05: real time    0.05
    MIXING:  cpu time    0.00: real time    0.00
    --------------------------------------------
      LOOP:  cpu time    1.83: real time    1.84

 eigenvalue-minimisations  :  4176
 total energy-change (2. order) : 0.1079520E-02  (-0.6904239E-01)
 number of electron     863.9999988 magnetization 
 augmentation part      122.8601065 magnetization 

 Broyden mixing:
  rms(total) = 0.15586E-01    rms(broyden)= 0.15494E-01
  rms(prec ) = 0.15917E-01
  weight for this iteration     100.00

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      3158.96111844
  Ewald energy   TEWEN  =    -49543.28354492
  -Hartree energ DENC   =    -17288.51368760
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      3631.58067961
  PAW double counting   =    101749.87514618  -101746.12399413
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -8039.81110496
  atomic energy  EATOM  =     67142.68628395
  ---------------------------------------------------
  free energy    TOTEN  =      -934.62910343 eV

  energy without entropy =     -934.62910343  energy(sigma->0) =     -934.62910343


--------------------------------------------------------------------------------------------------------




----------------------------------------- Iteration   76(   2)  ---------------------------------------


    POTLOK:  cpu time    0.03: real time    0.03
    SETDIJ:  cpu time    0.01: real time    0.01
    EDDIAG:  cpu time    0.34: real time    0.34
  RMM-DIIS:  cpu time    0.73: real time    0.73
    ORTHCH:  cpu time    0.16: real time    0.17
       DOS:  cpu time    0.00: real time    0.00
    CHARGE:  cpu time    0.06: real time    0.06
    MIXING:  cpu time    0.00: real time    0.00
    --------------------------------------------
      LOOP:  cpu time    1.33: real time    1.34

 eigenvalue-minimisations  :  4176
 total energy-change (2. order) :-0.1621554E-02  (-0.1816783E-02)
 number of electron     863.9999988 magnetization 
 augmentation part      122.8600959 magnetization 

 Broyden mixing:
  rms(total) = 0.68132E-02    rms(broyden)= 0.67858E-02
  rms(prec ) = 0.71527E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.9338
  0.9338

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      3158.96111844
  Ewald energy   TEWEN  =    -49543.28354492
  -Hartree energ DENC   =    -17288.49598751
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      3631.57913662
  PAW double counting   =    101747.25517988  -101743.50491167
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -8039.82799978
  atomic energy  EATOM  =     67142.68628395
  ---------------------------------------------------
  free energy    TOTEN  =      -934.63072498 eV

  energy without entropy =     -934.63072498  energy(sigma->0) =     -934.63072498


--------------------------------------------------------------------------------------------------------




----------------------------------------- Iteration   76(   3)  ---------------------------------------


    POTLOK:  cpu time    0.03: real time    0.03
    SETDIJ:  cpu time    0.01: real time    0.01
    EDDIAG:  cpu time    0.34: real time    0.34
  RMM-DIIS:  cpu time    0.89: real time    0.89
    ORTHCH:  cpu time    0.12: real time    0.12
       DOS:  cpu time    0.00: real time    0.00
    CHARGE:  cpu time    0.04: real time    0.04
    MIXING:  cpu time    0.00: real time    0.00
    --------------------------------------------
      LOOP:  cpu time    1.44: real time    1.44

 eigenvalue-minimisations  :  5071
 total energy-change (2. order) : 0.1184414E-03  (-0.5802523E-04)
 number of electron     863.9999988 magnetization 
 augmentation part      122.8599657 magnetization 

 Broyden mixing:
  rms(total) = 0.43934E-02    rms(broyden)= 0.43898E-02
  rms(prec ) = 0.46353E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.6618
  1.0478  2.2758

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      3158.96111844
  Ewald energy   TEWEN  =    -49543.28354492
  -Hartree energ DENC   =    -17288.50425720
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      3631.57965971
  PAW double counting   =    101746.61352403  -101742.86294433
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -8039.82044623
  atomic energy  EATOM  =     67142.68628395
  ---------------------------------------------------
  free energy    TOTEN  =      -934.63060654 eV

  energy without entropy =     -934.63060654  energy(sigma->0) =     -934.63060654


--------------------------------------------------------------------------------------------------------




----------------------------------------- Iteration   76(   4)  ---------------------------------------


    POTLOK:  cpu time    0.03: real time    0.03
    SETDIJ:  cpu time    0.01: real time    0.01
    EDDIAG:  cpu time    0.34: real time    0.34
  RMM-DIIS:  cpu time    0.79: real time    0.79
    ORTHCH:  cpu time    0.12: real time    0.12
       DOS:  cpu time    0.00: real time    0.00
    CHARGE:  cpu time    0.04: real time    0.05
    MIXING:  cpu time    0.00: real time    0.00
    --------------------------------------------
      LOOP:  cpu time    1.33: real time    1.34

 eigenvalue-minimisations  :  4413
 total energy-change (2. order) : 0.3088282E-04  (-0.3189553E-04)
 number of electron     863.9999988 magnetization 
 augmentation part      122.8597887 magnetization 

 Broyden mixing:
  rms(total) = 0.14475E-02    rms(broyden)= 0.14457E-02
  rms(prec ) = 0.15322E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.3333
  2.2137  0.8931  0.8931

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      3158.96111844
  Ewald energy   TEWEN  =    -49543.28354492
  -Hartree energ DENC   =    -17288.51884233
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      3631.58053928
  PAW double counting   =    101745.53082179  -101741.77887536
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -8039.80807651
  atomic energy  EATOM  =     67142.68628395
  ---------------------------------------------------
  free energy    TOTEN  =      -934.63057566 eV

  energy without entropy =     -934.63057566  energy(sigma->0) =     -934.63057566


--------------------------------------------------------------------------------------------------------




----------------------------------------- Iteration   76(   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    1.07: real time    1.07
    ORTHCH:  cpu time    0.12: real time    0.12
       DOS:  cpu time    0.00: real time    0.00
    CHARGE:  cpu time    0.04: real time    0.05
    MIXING:  cpu time    0.00: real time    0.00
    --------------------------------------------
      LOOP:  cpu time    1.62: real time    1.62

 eigenvalue-minimisations  :  6096
 total energy-change (2. order) : 0.5701891E-05  (-0.2709325E-05)
 number of electron     863.9999988 magnetization 
 augmentation part      122.8597751 magnetization 

 Broyden mixing:
  rms(total) = 0.79041E-03    rms(broyden)= 0.79029E-03
  rms(prec ) = 0.83122E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.4143
  2.2319  0.8861  1.2697  1.2697

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      3158.96111844
  Ewald energy   TEWEN  =    -49543.28354492
  -Hartree energ DENC   =    -17288.51631137
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      3631.58033284
  PAW double counting   =    101745.46375522  -101741.71162594
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -8039.81057817
  atomic energy  EATOM  =     67142.68628395
  ---------------------------------------------------
  free energy    TOTEN  =      -934.63056995 eV

  energy without entropy =     -934.63056995  energy(sigma->0) =     -934.63056995


--------------------------------------------------------------------------------------------------------




----------------------------------------- Iteration   76(   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    0.95: 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    0.05
    MIXING:  cpu time    0.00: real time    0.00
    --------------------------------------------
      LOOP:  cpu time    1.50: real time    1.50

 eigenvalue-minimisations  :  5368
 total energy-change (2. order) :-0.5161564E-06  (-0.1964244E-05)
 number of electron     863.9999988 magnetization 
 augmentation part      122.8598164 magnetization 

 Broyden mixing:
  rms(total) = 0.37289E-03    rms(broyden)= 0.37238E-03
  rms(prec ) = 0.39730E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.4147
  2.4559  1.0197  1.0197  1.2892  1.2892

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      3158.96111844
  Ewald energy   TEWEN  =    -49543.28354492
  -Hartree energ DENC   =    -17288.51423697
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      3631.58013194
  PAW double counting   =    101745.28882974  -101741.53618602
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -8039.81296663
  atomic energy  EATOM  =     67142.68628395
  ---------------------------------------------------
  free energy    TOTEN  =      -934.63057047 eV

  energy without entropy =     -934.63057047  energy(sigma->0) =     -934.63057047


--------------------------------------------------------------------------------------------------------




----------------------------------------- Iteration   76(   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    0.80: real time    0.81
    ORTHCH:  cpu time    0.12: real time    0.12
       DOS:  cpu time    0.00: real time    0.00
    --------------------------------------------
      LOOP:  cpu time    1.30: real time    1.32

 eigenvalue-minimisations  :  4135
 total energy-change (2. order) :-0.1464359E-06  (-0.6537663E-06)
 number of electron     863.9999988 magnetization 
 augmentation part      122.8598164 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      3158.96111844
  Ewald energy   TEWEN  =    -49543.28354492
  -Hartree energ DENC   =    -17288.51699129
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      3631.58032096
  PAW double counting   =    101745.30971514  -101741.55694461
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -8039.81052828
  atomic energy  EATOM  =     67142.68628395
  ---------------------------------------------------
  free energy    TOTEN  =      -934.63057062 eV

  energy without entropy =     -934.63057062  energy(sigma->0) =     -934.63057062


--------------------------------------------------------------------------------------------------------




 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 -71.5068       2 -71.4710       3 -71.4839       4 -71.4839       5 -71.4710
       6 -71.5069       7 -71.5075       8 -71.4677       9 -71.4871      10 -71.4874
      11 -71.4676      12 -71.5074      13 -71.4907      14 -71.4588      15 -71.5086
      16 -71.5086      17 -71.4588      18 -71.4910      19 -71.4704      20 -71.4922
      21 -71.5048      22 -71.5047      23 -71.4920      24 -71.4702      25 -71.4930
      26 -71.4908      27 -71.5325      28 -71.5324      29 -71.4910      30 -71.4928
      31 -71.5080      32 -71.4870      33 -71.5082      34 -71.5083      35 -71.4871
      36 -71.5080      37 -71.7502      38 -71.7369      39 -71.6912      40 -71.6913
      41 -71.7370      42 -71.7501      43 -71.7291      44 -71.7327      45 -71.7069
      46 -71.7068      47 -71.7327      48 -71.7290      49 -71.7099      50 -71.7335
      51 -71.7082      52 -71.7083      53 -71.7334      54 -71.7097      55 -71.6944
      56 -71.6981      57 -71.6958      58 -71.6963      59 -71.6981      60 -71.6942
      61 -71.7515      62 -71.6970      63 -71.6936      64 -71.6937      65 -71.6970
      66 -71.7512      67 -71.7313      68 -71.6938      69 -71.6971      70 -71.6973
      71 -71.6936      72 -71.7314      73 -71.3080      74 -71.0915      75 -71.1481
      76 -71.1482      77 -71.0914      78 -71.3084      79 -44.6532      80 -44.5904
      81 -44.6206      82 -44.6207      83 -44.5904      84 -44.6534      85 -44.7038
      86 -44.6025      87 -44.6085      88 -44.6086      89 -44.6026      90 -44.7039
      91 -44.6100      92 -44.5908      93 -44.6338      94 -44.6339      95 -44.5908
      96 -44.6099      97 -44.7952      98 -44.9528      99 -44.8762     100 -44.9529
     101 -44.7950     102 -44.8764     103 -44.8346     104 -44.8687     105 -44.9017
     106 -44.9019     107 -44.8686     108 -44.8344     109 -86.5562     110 -86.5449
     111 -86.5361     112 -86.5363     113 -86.5449     114 -86.5562     115 -86.5805
     116 -86.5441     117 -86.5363     118 -86.5365     119 -86.5441     120 -86.5803
     121 -86.5610     122 -86.5415     123 -86.5477     124 -86.5477     125 -86.5414
     126 -86.5610     127 -35.7949     128 -35.7684     129 -36.1964     130 -36.1954
     131 -35.7683     132 -35.7946
 
 
 
 E-fermi :   2.0535     XC(G=0): -10.0062     alpha+bet :-11.5698


 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -36.0596      2.00000
      2     -36.0595      2.00000
      3     -36.0166      2.00000
      4     -36.0165      2.00000
      5     -35.9915      2.00000
      6     -35.9913      2.00000
      7     -35.9899      2.00000
      8     -35.9898      2.00000
      9     -35.9525      2.00000
     10     -35.9522      2.00000
     11     -35.9175      2.00000
     12     -35.9173      2.00000
     13     -35.8228      2.00000
     14     -35.8227      2.00000
     15     -35.7814      2.00000
     16     -35.7812      2.00000
     17     -35.7566      2.00000
     18     -35.7565      2.00000
     19     -35.7438      2.00000
     20     -35.7437      2.00000
     21     -35.7399      2.00000
     22     -35.7398      2.00000
     23     -35.7334      2.00000
     24     -35.7333      2.00000
     25     -35.7258      2.00000
     26     -35.7251      2.00000
     27     -35.7154      2.00000
     28     -35.7144      2.00000
     29     -35.7140      2.00000
     30     -35.7124      2.00000
     31     -18.3187      2.00000
     32     -18.2999      2.00000
     33     -18.2957      2.00000
     34     -18.2814      2.00000
     35     -18.2697      2.00000
     36     -18.2581      2.00000
     37     -18.2573      2.00000
     38     -18.2469      2.00000
     39     -18.2460      2.00000
     40     -18.2244      2.00000
     41     -18.2203      2.00000
     42     -18.1716      2.00000
     43     -18.1669      2.00000
     44     -18.1571      2.00000
     45     -18.1508      2.00000
     46     -18.1503      2.00000
     47     -18.0733      2.00000
     48     -18.0633      2.00000
     49     -17.5645      2.00000
     50     -17.4512      2.00000
     51     -17.4445      2.00000
     52     -17.2998      2.00000
     53     -17.2916      2.00000
     54     -17.2755      2.00000
     55     -17.2444      2.00000
     56     -17.2418      2.00000
     57     -17.2351      2.00000
     58     -17.2344      2.00000
     59     -17.2299      2.00000
     60     -17.2290      2.00000
     61     -17.2095      2.00000
     62     -17.1837      2.00000
     63     -17.1828      2.00000
     64     -17.1800      2.00000
     65     -17.1799      2.00000
     66     -17.1739      2.00000
     67     -17.1601      2.00000
     68     -17.1483      2.00000
     69     -17.1313      2.00000
     70     -17.1133      2.00000
     71     -17.1078      2.00000
     72     -17.1032      2.00000
     73     -17.0875      2.00000
     74     -17.0846      2.00000
     75     -17.0810      2.00000
     76     -17.0797      2.00000
     77     -17.0775      2.00000
     78     -17.0728      2.00000
     79     -17.0720      2.00000
     80     -17.0551      2.00000
     81     -17.0516      2.00000
     82     -17.0456      2.00000
     83     -17.0449      2.00000
     84     -17.0389      2.00000
     85     -17.0369      2.00000
     86     -17.0286      2.00000
     87     -17.0267      2.00000
     88     -17.0042      2.00000
     89     -16.9927      2.00000
     90     -16.9621      2.00000
     91     -16.9609      2.00000
     92     -16.9509      2.00000
     93     -16.9342      2.00000
     94     -16.9281      2.00000
     95     -16.9199      2.00000
     96     -16.9198      2.00000
     97     -16.9082      2.00000
     98     -16.8973      2.00000
     99     -16.8938      2.00000
    100     -16.8888      2.00000
    101     -16.8882      2.00000
    102     -16.8826      2.00000
    103     -16.8804      2.00000
    104     -16.8777      2.00000
    105     -16.8739      2.00000
    106     -16.8677      2.00000
    107     -16.8639      2.00000
    108     -16.8620      2.00000
    109     -16.8571      2.00000
    110     -16.8517      2.00000
    111     -16.8501      2.00000
    112     -16.8469      2.00000
    113     -16.8440      2.00000
    114     -16.8414      2.00000
    115     -16.8352      2.00000
    116     -16.8045      2.00000
    117     -16.8043      2.00000
    118     -16.7917      2.00000
    119     -16.7819      2.00000
    120     -16.7776      2.00000
    121     -16.7718      2.00000
    122     -16.7352      2.00000
    123     -16.7279      2.00000
    124     -16.6992      2.00000
    125     -16.6952      2.00000
    126     -16.6940      2.00000
    127     -16.6875      2.00000
    128     -16.6852      2.00000
    129     -16.6834      2.00000
    130     -16.6750      2.00000
    131     -16.6457      2.00000
    132     -16.6442      2.00000
    133     -16.6383      2.00000
    134     -16.6276      2.00000
    135     -16.6148      2.00000
    136     -16.6129      2.00000
    137     -16.5982      2.00000
    138     -16.5945      2.00000
    139     -15.5857      2.00000
    140     -15.4429      2.00000
    141     -15.4423      2.00000
    142     -15.4331      2.00000
    143     -15.4221      2.00000
    144     -15.3907      2.00000
    145     -15.3801      2.00000
    146     -15.3801      2.00000
    147     -15.3722      2.00000
    148     -15.3566      2.00000
    149     -15.3514      2.00000
    150     -15.3469      2.00000
    151     -15.3253      2.00000
    152     -15.3181      2.00000
    153     -15.3144      2.00000
    154     -15.3050      2.00000
    155     -15.2497      2.00000
    156     -15.2441      2.00000
    157     -15.2381      2.00000
    158     -15.2340      2.00000
    159     -15.2299      2.00000
    160     -15.2237      2.00000
    161     -15.2191      2.00000
    162     -15.2046      2.00000
    163     -15.2036      2.00000
    164     -15.1922      2.00000
    165     -15.1896      2.00000
    166     -15.1872      2.00000
    167     -15.1801      2.00000
    168     -15.1790      2.00000
    169     -15.1719      2.00000
    170     -15.1693      2.00000
    171     -15.1687      2.00000
    172     -15.1619      2.00000
    173     -15.1447      2.00000
    174     -15.1407      2.00000
    175     -15.1101      2.00000
    176     -15.1011      2.00000
    177     -15.0925      2.00000
    178     -15.0881      2.00000
    179     -15.0836      2.00000
    180     -15.0827      2.00000
    181     -15.0799      2.00000
    182     -15.0590      2.00000
    183     -15.0561      2.00000
    184     -15.0432      2.00000
    185     -15.0410      2.00000
    186     -15.0350      2.00000
    187     -15.0336      2.00000
    188     -15.0148      2.00000
    189     -15.0121      2.00000
    190     -14.9602      2.00000
    191     -14.9511      2.00000
    192     -14.9495      2.00000
    193     -14.9320      2.00000
    194     -14.7976      2.00000
    195     -14.7431      2.00000
    196     -14.7185      2.00000
    197     -14.6553      2.00000
    198     -14.6422      2.00000
    199      -5.3274      2.00000
    200      -5.1836      2.00000
    201      -5.1760      2.00000
    202      -5.0003      2.00000
    203      -4.9967      2.00000
    204      -4.9345      2.00000
    205      -4.9253      2.00000
    206      -4.9151      2.00000
    207      -4.9055      2.00000
    208      -4.9047      2.00000
    209      -4.8945      2.00000
    210      -4.8518      2.00000
    211      -4.8454      2.00000
    212      -4.8273      2.00000
    213      -4.8224      2.00000
    214      -4.8202      2.00000
    215      -4.8193      2.00000
    216      -4.8158      2.00000
    217      -3.2847      2.00000
    218      -3.1324      2.00000
    219      -3.0796      2.00000
    220      -3.0737      2.00000
    221      -3.0334      2.00000
    222      -3.0200      2.00000
    223      -3.0193      2.00000
    224      -3.0189      2.00000
    225      -3.0029      2.00000
    226      -2.9944      2.00000
    227      -2.9941      2.00000
    228      -2.9797      2.00000
    229      -2.9778      2.00000
    230      -2.9723      2.00000
    231      -2.9651      2.00000
    232      -2.9335      2.00000
    233      -2.9298      2.00000
    234      -2.9275      2.00000
    235      -2.8658      2.00000
    236      -2.8426      2.00000
    237      -2.8166      2.00000
    238      -2.7799      2.00000
    239      -2.7737      2.00000
    240      -2.7527      2.00000
    241      -2.7488      2.00000
    242      -2.7202      2.00000
    243      -2.6889      2.00000
    244      -2.6590      2.00000
    245      -2.6519      2.00000
    246      -2.6410      2.00000
    247      -2.6391      2.00000
    248      -2.6320      2.00000
    249      -2.6042      2.00000
    250      -2.6010      2.00000
    251      -2.5735      2.00000
    252      -2.5596      2.00000
    253      -2.5526      2.00000
    254      -2.5485      2.00000
    255      -2.5450      2.00000
    256      -2.5434      2.00000
    257      -2.4888      2.00000
    258      -2.4818      2.00000
    259      -2.4713      2.00000
    260      -2.4652      2.00000
    261      -2.4604      2.00000
    262      -2.4533      2.00000
    263      -2.4418      2.00000
    264      -2.4348      2.00000
    265      -2.4204      2.00000
    266      -2.4195      2.00000
    267      -2.4139      2.00000
    268      -2.4108      2.00000
    269      -2.4016      2.00000
    270      -2.3580      2.00000
    271      -2.3389      2.00000
    272      -2.3179      2.00000
    273      -2.3146      2.00000
    274      -2.1504      2.00000
    275      -1.8716      2.00000
    276      -1.7590      2.00000
    277      -1.1045      2.00000
    278      -1.0847      2.00000
    279      -1.0834      2.00000
    280      -1.0646      2.00000
    281      -1.0452      2.00000
    282      -1.0118      2.00000
    283      -0.8844      2.00000
    284      -0.8711      2.00000
    285      -0.8687      2.00000
    286      -0.8607      2.00000
    287      -0.7937      2.00000
    288      -0.7858      2.00000
    289      -0.7405      2.00000
    290      -0.7382      2.00000
    291      -0.7179      2.00000
    292      -0.6926      2.00000
    293      -0.6853      2.00000
    294      -0.6789      2.00000
    295      -0.6754      2.00000
    296      -0.6686      2.00000
    297      -0.6589      2.00000
    298      -0.6148      2.00000
    299      -0.5295      2.00000
    300      -0.5190      2.00000
    301      -0.5096      2.00000
    302      -0.5079      2.00000
    303      -0.5069      2.00000
    304      -0.4955      2.00000
    305      -0.4891      2.00000
    306      -0.4678      2.00000
    307      -0.4635      2.00000
    308      -0.4624      2.00000
    309      -0.4601      2.00000
    310      -0.4501      2.00000
    311      -0.4377      2.00000
    312      -0.4041      2.00000
    313      -0.3985      2.00000
    314      -0.3873      2.00000
    315      -0.3692      2.00000
    316      -0.3549      2.00000
    317      -0.3535      2.00000
    318      -0.3470      2.00000
    319      -0.3460      2.00000
    320      -0.3291      2.00000
    321      -0.3149      2.00000
    322      -0.3092      2.00000
    323      -0.2985      2.00000
    324      -0.2780      2.00000
    325      -0.2675      2.00000
    326      -0.2655      2.00000
    327      -0.2605      2.00000
    328      -0.2455      2.00000
    329      -0.0639      2.00000
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    331       0.0120      2.00000
    332       0.0219      2.00000
    333       0.0395      2.00000
    334       0.0445      2.00000
    335       0.0474      2.00000
    336       0.0492      2.00000
    337       0.0507      2.00000
    338       0.0939      2.00000
    339       0.1049      2.00000
    340       0.1225      2.00000
    341       0.1239      2.00000
    342       0.1285      2.00000
    343       0.1402      2.00000
    344       0.1769      2.00000
    345       0.1797      2.00000
    346       0.1815      2.00000
    347       0.1931      2.00000
    348       0.1990      2.00000
    349       0.2030      2.00000
    350       0.2032      2.00000
    351       0.2336      2.00000
    352       0.2364      2.00000
    353       0.2539      2.00000
    354       0.2684      2.00000
    355       0.2723      2.00000
    356       0.2818      2.00000
    357       0.2856      2.00000
    358       0.3044      2.00000
    359       0.3774      2.00000
    360       0.3907      2.00000
    361       0.3996      2.00000
    362       0.4048      2.00000
    363       0.4255      2.00000
    364       0.4593      2.00000
    365       0.4699      2.00000
    366       0.6834      2.00000
    367       0.8769      2.00000
    368       0.8846      2.00000
    369       0.9281      2.00000
    370       0.9350      2.00000
    371       0.9510      2.00000
    372       0.9657      2.00000
    373       0.9735      2.00000
    374       0.9742      2.00000
    375       0.9910      2.00000
    376       0.9958      2.00000
    377       1.0202      2.00000
    378       1.0326      2.00000
    379       1.0652      2.00000
    380       1.1179      2.00000
    381       1.1380      2.00000
    382       1.1857      2.00000
    383       1.1918      2.00000
    384       1.2077      2.00000
    385       1.2406      2.00000
    386       1.2509      2.00000
    387       1.2514      2.00000
    388       1.2524      2.00000
    389       1.2525      2.00000
    390       1.2618      2.00000
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    521       9.8425      0.00000
    522       9.8681      0.00000

 k-point     3 :       0.0000    0.5000    0.0000
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      2     -36.0595      2.00000
      3     -36.0166      2.00000
      4     -36.0164      2.00000
      5     -35.9915      2.00000
      6     -35.9913      2.00000
      7     -35.9899      2.00000
      8     -35.9898      2.00000
      9     -35.9525      2.00000
     10     -35.9522      2.00000
     11     -35.9175      2.00000
     12     -35.9173      2.00000
     13     -35.8228      2.00000
     14     -35.8227      2.00000
     15     -35.7814      2.00000
     16     -35.7812      2.00000
     17     -35.7566      2.00000
     18     -35.7566      2.00000
     19     -35.7438      2.00000
     20     -35.7437      2.00000
     21     -35.7399      2.00000
     22     -35.7398      2.00000
     23     -35.7334      2.00000
     24     -35.7333      2.00000
     25     -35.7258      2.00000
     26     -35.7251      2.00000
     27     -35.7154      2.00000
     28     -35.7144      2.00000
     29     -35.7140      2.00000
     30     -35.7124      2.00000
     31     -18.3148      2.00000
     32     -18.3064      2.00000
     33     -18.2984      2.00000
     34     -18.2929      2.00000
     35     -18.2858      2.00000
     36     -18.2789      2.00000
     37     -18.2611      2.00000
     38     -18.2391      2.00000
     39     -18.2320      2.00000
     40     -18.2136      2.00000
     41     -18.2107      2.00000
     42     -18.2046      2.00000
     43     -18.1621      2.00000
     44     -18.1567      2.00000
     45     -18.1336      2.00000
     46     -18.1316      2.00000
     47     -18.1181      2.00000
     48     -18.0339      2.00000
     49     -17.4126      2.00000
     50     -17.3964      2.00000
     51     -17.3709      2.00000
     52     -17.3652      2.00000
     53     -17.3503      2.00000
     54     -17.3485      2.00000
     55     -17.2615      2.00000
     56     -17.2465      2.00000
     57     -17.2401      2.00000
     58     -17.2396      2.00000
     59     -17.2230      2.00000
     60     -17.2144      2.00000
     61     -17.2072      2.00000
     62     -17.2047      2.00000
     63     -17.1894      2.00000
     64     -17.1883      2.00000
     65     -17.1822      2.00000
     66     -17.1603      2.00000
     67     -17.1509      2.00000
     68     -17.1490      2.00000
     69     -17.1381      2.00000
     70     -17.1275      2.00000
     71     -17.1251      2.00000
     72     -17.1194      2.00000
     73     -17.1147      2.00000
     74     -17.1087      2.00000
     75     -17.1035      2.00000
     76     -17.0806      2.00000
     77     -17.0765      2.00000
     78     -17.0604      2.00000
     79     -17.0582      2.00000
     80     -17.0499      2.00000
     81     -17.0483      2.00000
     82     -17.0453      2.00000
     83     -17.0432      2.00000
     84     -17.0341      2.00000
     85     -17.0141      2.00000
     86     -17.0122      2.00000
     87     -17.0039      2.00000
     88     -16.9932      2.00000
     89     -16.9870      2.00000
     90     -16.9744      2.00000
     91     -16.9536      2.00000
     92     -16.9510      2.00000
     93     -16.9360      2.00000
     94     -16.9329      2.00000
     95     -16.9206      2.00000
     96     -16.9158      2.00000
     97     -16.9075      2.00000
     98     -16.9041      2.00000
     99     -16.8980      2.00000
    100     -16.8977      2.00000
    101     -16.8887      2.00000
    102     -16.8863      2.00000
    103     -16.8847      2.00000
    104     -16.8765      2.00000
    105     -16.8759      2.00000
    106     -16.8724      2.00000
    107     -16.8645      2.00000
    108     -16.8587      2.00000
    109     -16.8514      2.00000
    110     -16.8482      2.00000
    111     -16.8480      2.00000
    112     -16.8416      2.00000
    113     -16.8409      2.00000
    114     -16.8351      2.00000
    115     -16.8168      2.00000
    116     -16.8054      2.00000
    117     -16.7991      2.00000
    118     -16.7933      2.00000
    119     -16.7837      2.00000
    120     -16.7831      2.00000
    121     -16.7740      2.00000
    122     -16.7677      2.00000
    123     -16.7304      2.00000
    124     -16.7218      2.00000
    125     -16.7180      2.00000
    126     -16.7079      2.00000
    127     -16.6821      2.00000
    128     -16.6757      2.00000
    129     -16.6603      2.00000
    130     -16.6565      2.00000
    131     -16.6441      2.00000
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    140     -15.4847      2.00000
    141     -15.4322      2.00000
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    144     -15.4183      2.00000
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    150     -15.3410      2.00000
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    160     -15.2428      2.00000
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    165     -15.1985      2.00000
    166     -15.1929      2.00000
    167     -15.1696      2.00000
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    171     -15.1376      2.00000
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    174     -15.1120      2.00000
    175     -15.1094      2.00000
    176     -15.0861      2.00000
    177     -15.0858      2.00000
    178     -15.0790      2.00000
    179     -15.0744      2.00000
    180     -15.0690      2.00000
    181     -15.0617      2.00000
    182     -15.0612      2.00000
    183     -15.0549      2.00000
    184     -15.0544      2.00000
    185     -15.0484      2.00000
    186     -15.0404      2.00000
    187     -15.0357      2.00000
    188     -14.9999      2.00000
    189     -14.9966      2.00000
    190     -14.9739      2.00000
    191     -14.9640      2.00000
    192     -14.9518      2.00000
    193     -14.9045      2.00000
    194     -14.7856      2.00000
    195     -14.7264      2.00000
    196     -14.7133      2.00000
    197     -14.6554      2.00000
    198     -14.6459      2.00000
    199      -5.1975      2.00000
    200      -5.1206      2.00000
    201      -5.0894      2.00000
    202      -5.0775      2.00000
    203      -5.0042      2.00000
    204      -4.9973      2.00000
    205      -4.9920      2.00000
    206      -4.9384      2.00000
    207      -4.9257      2.00000
    208      -4.9220      2.00000
    209      -4.9101      2.00000
    210      -4.9082      2.00000
    211      -4.8511      2.00000
    212      -4.8403      2.00000
    213      -4.8308      2.00000
    214      -4.7944      2.00000
    215      -4.7804      2.00000
    216      -4.7404      2.00000
    217      -3.2995      2.00000
    218      -3.2689      2.00000
    219      -3.2472      2.00000
    220      -3.2149      2.00000
    221      -3.2092      2.00000
    222      -3.1927      2.00000
    223      -3.1917      2.00000
    224      -3.0198      2.00000
    225      -2.9943      2.00000
    226      -2.9882      2.00000
    227      -2.9703      2.00000
    228      -2.9595      2.00000
    229      -2.9538      2.00000
    230      -2.9171      2.00000
    231      -2.8806      2.00000
    232      -2.8772      2.00000
    233      -2.8701      2.00000
    234      -2.8685      2.00000
    235      -2.8563      2.00000
    236      -2.8512      2.00000
    237      -2.8325      2.00000
    238      -2.8294      2.00000
    239      -2.8225      2.00000
    240      -2.7979      2.00000
    241      -2.7945      2.00000
    242      -2.7796      2.00000
    243      -2.7381      2.00000
    244      -2.6816      2.00000
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    246      -2.6366      2.00000
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    255      -2.4895      2.00000
    256      -2.4757      2.00000
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    259      -2.4492      2.00000
    260      -2.4375      2.00000
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    264      -2.3709      2.00000
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    268      -2.3420      2.00000
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    293      -0.6676      2.00000
    294      -0.6195      2.00000
    295      -0.6173      2.00000
    296      -0.5906      2.00000
    297      -0.5791      2.00000
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    300      -0.5528      2.00000
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    314      -0.3975      2.00000
    315      -0.3922      2.00000
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    318      -0.3359      2.00000
    319      -0.3207      2.00000
    320      -0.3091      2.00000
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    336      -0.0385      2.00000
    337       0.0393      2.00000
    338       0.0483      2.00000
    339       0.0697      2.00000
    340       0.0996      2.00000
    341       0.1000      2.00000
    342       0.1059      2.00000
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    344       0.1528      2.00000
    345       0.1676      2.00000
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    347       0.1782      2.00000
    348       0.1882      2.00000
    349       0.2105      2.00000
    350       0.2232      2.00000
    351       0.2288      2.00000
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    354       0.3038      2.00000
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    360       0.4618      2.00000
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    365       0.5191      2.00000
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    367       0.8711      2.00000
    368       0.8969      2.00000
    369       0.9023      2.00000
    370       0.9074      2.00000
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    373       0.9955      2.00000
    374       1.0270      2.00000
    375       1.0673      2.00000
    376       1.0773      2.00000
    377       1.0917      2.00000
    378       1.1031      2.00000
    379       1.1164      2.00000
    380       1.1381      2.00000
    381       1.1502      2.00000
    382       1.1721      2.00000
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    454       8.8538      0.00000
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    456       8.8743      0.00000
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    522       9.8620      0.00000

 k-point     4 :       0.5000    0.5000    0.0000
  band No.  band energies     occupation 
      1     -36.0596      2.00000
      2     -36.0595      2.00000
      3     -36.0166      2.00000
      4     -36.0164      2.00000
      5     -35.9915      2.00000
      6     -35.9913      2.00000
      7     -35.9899      2.00000
      8     -35.9898      2.00000
      9     -35.9525      2.00000
     10     -35.9522      2.00000
     11     -35.9175      2.00000
     12     -35.9173      2.00000
     13     -35.8228      2.00000
     14     -35.8227      2.00000
     15     -35.7814      2.00000
     16     -35.7812      2.00000
     17     -35.7566      2.00000
     18     -35.7565      2.00000
     19     -35.7438      2.00000
     20     -35.7437      2.00000
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--------------------------------------------------------------------------------------------------------


 soft charge-density along one line, spin component           1
         0         1         2         3         4         5         6         7         8         9
 total charge-density along one line
 
 pseudopotential strength for first ion, spin component:           1
 12.376 -15.074   0.024  -0.065  -0.044  -0.030   0.081   0.055
-15.074  18.381  -0.031   0.082   0.055   0.039  -0.104  -0.070
  0.024  -0.031  -8.567   0.026   0.020  10.309  -0.035  -0.027
 -0.065   0.082   0.026  -8.642  -0.054  -0.035  10.409   0.072
 -0.044   0.055   0.020  -0.054  -8.600  -0.027   0.072  10.352
 -0.030   0.039  10.309  -0.035  -0.027 -12.255   0.047   0.037
  0.081  -0.104  -0.035  10.409   0.072   0.047 -12.390  -0.097
  0.055  -0.070  -0.027   0.072  10.352   0.037  -0.097 -12.314
 total augmentation occupancy for first ion, spin component:           1
  2.916   0.520  -0.089   0.245   0.168  -0.038   0.108   0.074
  0.520   0.138  -0.084   0.230   0.156  -0.021   0.060   0.040
 -0.089  -0.084   2.209  -0.037  -0.044   0.262  -0.036  -0.031
  0.245   0.230  -0.037   2.372   0.112  -0.036   0.374   0.081
  0.168   0.156  -0.044   0.112   2.263  -0.031   0.081   0.308
 -0.038  -0.021   0.262  -0.036  -0.031   0.036  -0.011  -0.009
  0.108   0.060  -0.036   0.374   0.081  -0.011   0.069   0.024
  0.074   0.040  -0.031   0.081   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    0.02: real time    0.01
    FORNL :  cpu time    0.44: real time    0.44
    STRESS:  cpu time    1.33: real time    1.34
    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  3158.96112  3158.96112  3158.96112
  Ewald  -16831.24394-16857.51779-15854.99064    18.09642    34.36790   -49.68736
  Hartree  5621.81612  5608.54736  6058.15330     8.74589    18.51268    -9.50241
  E(xc)   -4053.12904 -4053.26656 -4048.53086     0.05818     0.02657    -0.26845
  Local   -2051.85719 -2018.25341 -3385.48239   -25.84230   -52.85730    42.18951
  n-local -2180.15336 -2181.06779 -2195.66543    -0.04496     0.51172     0.60058
  augment  1163.90480  1164.39937  1164.13454    -0.02211    -0.04069     1.02167
  Kinetic 15124.86361 15134.30903 15057.51722    -0.49115    -0.81571    15.89144
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total     -46.83789   -43.88867   -45.90314     0.49997    -0.29482     0.24497
  in kB     -45.80151   -42.91755   -44.88744     0.48891    -0.28830     0.23955
  external pressure =      -44.54 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
 -----------------------------------------------------------------------------------------------
   0.859E+02 -.144E+01 0.100E+03   -.104E+03 0.112E+02 -.127E+03   0.178E+02 -.979E+01 0.264E+02   -.109E-02 -.329E-03 0.385E-03
   0.843E+02 -.255E+01 0.914E+02   -.999E+02 0.138E+02 -.119E+03   0.155E+02 -.112E+02 0.276E+02   -.151E-02 -.350E-03 0.751E-03
   0.935E+02 0.568E+01 0.112E+03   -.112E+03 0.321E+01 -.139E+03   0.181E+02 -.888E+01 0.268E+02   -.131E-02 -.851E-03 0.876E-03
   -.935E+02 -.568E+01 -.112E+03   0.112E+03 -.321E+01 0.139E+03   -.181E+02 0.888E+01 -.268E+02   0.129E-02 0.828E-03 -.934E-03
   -.844E+02 0.254E+01 -.914E+02   0.999E+02 -.138E+02 0.119E+03   -.155E+02 0.112E+02 -.276E+02   0.150E-02 0.359E-03 -.796E-03
   -.859E+02 0.142E+01 -.100E+03   0.104E+03 -.112E+02 0.127E+03   -.178E+02 0.979E+01 -.264E+02   0.110E-02 0.289E-03 -.403E-03
   -.443E+02 0.734E+02 0.996E+02   0.438E+02 -.925E+02 -.127E+03   0.495E+00 0.191E+02 0.278E+02   -.873E-03 0.158E-02 -.938E-03
   -.402E+02 0.735E+02 0.926E+02   0.385E+02 -.925E+02 -.120E+03   0.172E+01 0.190E+02 0.277E+02   -.480E-03 0.155E-02 0.303E-04
   -.512E+02 0.773E+02 0.111E+03   0.520E+02 -.970E+02 -.138E+03   -.802E+00 0.197E+02 0.270E+02   -.135E-02 0.116E-02 -.141E-02
   0.512E+02 -.773E+02 -.111E+03   -.520E+02 0.970E+02 0.138E+03   0.804E+00 -.197E+02 -.270E+02   0.137E-02 -.120E-02 0.134E-02
   0.402E+02 -.735E+02 -.926E+02   -.385E+02 0.925E+02 0.120E+03   -.172E+01 -.190E+02 -.277E+02   0.466E-03 -.155E-02 -.324E-04
   0.443E+02 -.734E+02 -.996E+02   -.438E+02 0.925E+02 0.127E+03   -.496E+00 -.191E+02 -.278E+02   0.866E-03 -.164E-02 0.862E-03
   -.425E+02 -.769E+02 0.990E+02   0.598E+02 0.861E+02 -.126E+03   -.174E+02 -.918E+01 0.275E+02   0.916E-03 -.966E-03 -.257E-03
   -.434E+02 -.720E+02 0.929E+02   0.607E+02 0.797E+02 -.121E+03   -.173E+02 -.775E+01 0.278E+02   0.705E-03 -.134E-03 0.207E-03
   -.420E+02 -.843E+02 0.111E+03   0.590E+02 0.947E+02 -.138E+03   -.170E+02 -.103E+02 0.270E+02   0.712E-03 -.204E-03 -.214E-03
   0.420E+02 0.843E+02 -.111E+03   -.590E+02 -.946E+02 0.138E+03   0.170E+02 0.103E+02 -.270E+02   -.714E-03 0.226E-03 0.133E-03
   0.434E+02 0.720E+02 -.929E+02   -.607E+02 -.797E+02 0.121E+03   0.173E+02 0.775E+01 -.278E+02   -.672E-03 0.143E-03 -.300E-03
   0.424E+02 0.769E+02 -.990E+02   -.598E+02 -.861E+02 0.126E+03   0.174E+02 0.918E+01 -.275E+02   -.859E-03 0.100E-02 0.177E-03
   -.860E+02 -.157E+01 0.973E+02   0.102E+03 -.892E+01 -.125E+03   -.159E+02 0.105E+02 0.276E+02   -.151E-02 -.460E-03 -.416E-03
   -.104E+03 -.807E+01 0.106E+03   0.122E+03 -.741E+00 -.132E+03   -.182E+02 0.881E+01 0.266E+02   -.205E-02 -.178E-02 -.122E-02
   -.884E+02 -.406E+01 0.106E+03   0.104E+03 -.638E+01 -.133E+03   -.158E+02 0.104E+02 0.274E+02   -.446E-03 0.368E-03 -.290E-03
   0.884E+02 0.406E+01 -.106E+03   -.104E+03 0.638E+01 0.133E+03   0.158E+02 -.104E+02 -.274E+02   0.432E-03 -.350E-03 0.333E-03
   0.104E+03 0.805E+01 -.106E+03   -.122E+03 0.759E+00 0.132E+03   0.182E+02 -.881E+01 -.266E+02   0.201E-02 0.177E-02 0.125E-02
   0.860E+02 0.157E+01 -.973E+02   -.102E+03 0.892E+01 0.125E+03   0.159E+02 -.105E+02 -.276E+02   0.149E-02 0.470E-03 0.475E-03
   0.441E+02 -.767E+02 0.908E+02   -.429E+02 0.965E+02 -.118E+03   -.122E+01 -.197E+02 0.269E+02   -.764E-03 0.705E-03 0.478E-03
   0.593E+02 -.870E+02 0.105E+03   -.605E+02 0.107E+03 -.132E+03   0.125E+01 -.203E+02 0.266E+02   -.167E-02 0.771E-03 0.360E-03
   0.474E+02 -.796E+02 0.108E+03   -.483E+02 0.997E+02 -.135E+03   0.860E+00 -.202E+02 0.269E+02   -.614E-03 0.624E-03 -.184E-03
   -.474E+02 0.795E+02 -.108E+03   0.483E+02 -.997E+02 0.135E+03   -.861E+00 0.202E+02 -.269E+02   0.625E-03 -.685E-03 0.271E-03
   -.593E+02 0.870E+02 -.105E+03   0.605E+02 -.107E+03 0.132E+03   -.125E+01 0.203E+02 -.266E+02   0.163E-02 -.786E-03 -.347E-03
   -.441E+02 0.768E+02 -.908E+02   0.429E+02 -.965E+02 0.118E+03   0.121E+01 0.197E+02 -.269E+02   0.821E-03 -.727E-03 -.412E-03
   0.439E+02 0.763E+02 0.896E+02   -.614E+02 -.853E+02 -.116E+03   0.175E+02 0.900E+01 0.268E+02   -.133E-03 -.356E-03 0.101E-02
   0.456E+02 0.945E+02 0.106E+03   -.623E+02 -.106E+03 -.132E+03   0.168E+02 0.115E+02 0.265E+02   0.193E-03 -.909E-03 0.100E-02
   0.405E+02 0.810E+02 0.108E+03   -.569E+02 -.918E+02 -.135E+03   0.165E+02 0.109E+02 0.270E+02   -.156E-03 -.310E-04 0.610E-03
   -.405E+02 -.809E+02 -.108E+03   0.570E+02 0.918E+02 0.135E+03   -.165E+02 -.109E+02 -.270E+02   0.142E-03 0.418E-04 -.576E-03
   -.456E+02 -.945E+02 -.106E+03   0.624E+02 0.106E+03 0.132E+03   -.168E+02 -.115E+02 -.265E+02   -.168E-03 0.930E-03 -.936E-03
   -.439E+02 -.763E+02 -.895E+02   0.614E+02 0.853E+02 0.116E+03   -.175E+02 -.900E+01 -.268E+02   0.169E-03 0.408E-03 -.880E-03
   -.607E+02 -.284E+02 -.582E+01   0.861E+02 0.483E+02 0.619E+01   -.254E+02 -.198E+02 -.370E+00   0.689E-03 0.160E-03 -.544E-04
   -.645E+02 -.212E+02 -.829E+01   0.903E+02 0.401E+02 0.810E+01   -.258E+02 -.188E+02 0.182E+00   0.291E-03 0.280E-03 0.302E-03
   -.645E+02 -.279E+02 0.406E+01   0.905E+02 0.475E+02 -.345E+01   -.259E+02 -.196E+02 -.609E+00   0.317E-03 0.286E-03 -.766E-03
   0.646E+02 0.279E+02 -.405E+01   -.905E+02 -.475E+02 0.344E+01   0.259E+02 0.196E+02 0.610E+00   -.501E-03 -.454E-03 0.765E-03
   0.645E+02 0.212E+02 0.829E+01   -.903E+02 -.401E+02 -.810E+01   0.258E+02 0.188E+02 -.182E+00   -.449E-03 -.377E-03 -.354E-03
   0.607E+02 0.284E+02 0.580E+01   -.861E+02 -.483E+02 -.617E+01   0.254E+02 0.199E+02 0.370E+00   -.833E-03 -.266E-03 0.947E-04
   0.559E+02 -.447E+02 -.163E+01   -.857E+02 0.569E+02 0.142E+01   0.299E+02 -.121E+02 0.205E+00   -.276E-03 -.285E-03 -.107E-03
   0.514E+02 -.461E+02 -.672E+01   -.806E+02 0.590E+02 0.626E+01   0.292E+02 -.129E+02 0.464E+00   -.317E-03 0.257E-03 -.595E-03
   0.545E+02 -.397E+02 0.969E+01   -.843E+02 0.523E+02 -.965E+01   0.298E+02 -.126E+02 -.516E-01   -.401E-03 0.519E-03 -.964E-03
   -.545E+02 0.397E+02 -.970E+01   0.843E+02 -.523E+02 0.965E+01   -.298E+02 0.126E+02 0.497E-01   0.681E-03 -.640E-03 0.973E-03
   -.514E+02 0.461E+02 0.673E+01   0.806E+02 -.590E+02 -.627E+01   -.292E+02 0.129E+02 -.464E+00   0.427E-03 -.291E-03 0.598E-03
   -.559E+02 0.447E+02 0.163E+01   0.857E+02 -.569E+02 -.143E+01   -.299E+02 0.121E+02 -.203E+00   0.538E-03 0.185E-03 0.145E-03
   0.535E+01 0.660E+02 -.216E+01   -.168E+01 -.981E+02 0.231E+01   -.368E+01 0.321E+02 -.139E+00   0.260E-03 0.421E-03 0.510E-03
   0.124E+02 0.661E+02 -.528E+01   -.896E+01 -.979E+02 0.466E+01   -.346E+01 0.318E+02 0.626E+00   -.782E-05 0.393E-03 0.624E-03
   0.113E+02 0.687E+02 0.108E+02   -.716E+01 -.101E+03 -.110E+02   -.414E+01 0.319E+02 0.211E+00   -.300E-03 -.523E-05 0.795E-03
   -.113E+02 -.687E+02 -.108E+02   0.715E+01 0.101E+03 0.110E+02   0.414E+01 -.319E+02 -.210E+00   0.211E-03 0.290E-03 -.805E-03
   -.124E+02 -.661E+02 0.529E+01   0.896E+01 0.979E+02 -.467E+01   0.346E+01 -.318E+02 -.629E+00   -.182E-04 -.224E-03 -.649E-03
   -.535E+01 -.660E+02 0.215E+01   0.168E+01 0.981E+02 -.230E+01   0.368E+01 -.321E+02 0.139E+00   -.280E-03 -.161E-03 -.513E-03
   -.883E+02 0.141E+02 0.542E+01   0.117E+03 0.436E+00 -.687E+01   -.286E+02 -.145E+02 0.145E+01   -.225E-03 0.562E-03 0.110E-03
   -.882E+02 0.125E+02 -.115E+02   0.117E+03 0.211E+01 0.130E+02   -.287E+02 -.147E+02 -.156E+01   0.146E-03 0.202E-03 -.101E-02
   -.837E+02 0.112E+02 0.153E+02   0.112E+03 0.380E+01 -.166E+02   -.282E+02 -.150E+02 0.133E+01   -.364E-03 0.101E-03 -.120E-02
   0.837E+02 -.112E+02 -.153E+02   -.112E+03 -.379E+01 0.166E+02   0.282E+02 0.150E+02 -.133E+01   0.493E-03 -.421E-04 0.119E-02
   0.882E+02 -.126E+02 0.115E+02   -.117E+03 -.211E+01 -.130E+02   0.287E+02 0.147E+02 0.155E+01   -.930E-04 -.154E-03 0.974E-03
   0.883E+02 -.141E+02 -.544E+01   -.117E+03 -.416E+00 0.688E+01   0.286E+02 0.145E+02 -.145E+01   0.268E-03 -.516E-03 -.735E-04
   0.354E+02 -.742E+02 -.112E+02   -.627E+02 0.906E+02 0.123E+02   0.273E+02 -.164E+02 -.111E+01   -.367E-03 -.343E-03 0.168E-02
   0.339E+02 -.825E+02 -.125E+02   -.610E+02 0.100E+03 0.141E+02   0.270E+02 -.175E+02 -.155E+01   0.813E-05 -.185E-03 0.135E-02
   0.309E+02 -.803E+02 0.878E+01   -.580E+02 0.974E+02 -.928E+01   0.271E+02 -.171E+02 0.511E+00   -.314E-03 -.132E-03 0.576E-03
   -.309E+02 0.803E+02 -.879E+01   0.580E+02 -.974E+02 0.929E+01   -.271E+02 0.171E+02 -.513E+00   0.278E-03 0.143E-03 -.573E-03
   -.339E+02 0.825E+02 0.125E+02   0.610E+02 -.100E+03 -.141E+02   -.270E+02 0.175E+02 0.155E+01   -.775E-04 0.207E-03 -.136E-02
   -.354E+02 0.742E+02 0.112E+02   0.627E+02 -.906E+02 -.124E+02   -.273E+02 0.164E+02 0.111E+01   0.297E-03 0.348E-03 -.167E-02
   0.453E+02 0.666E+02 -.461E+01   -.458E+02 -.984E+02 0.534E+01   0.586E+00 0.318E+02 -.724E+00   -.789E-03 -.471E-03 0.432E-03
   0.541E+02 0.704E+02 -.147E+02   -.557E+02 -.103E+03 0.165E+02   0.163E+01 0.321E+02 -.181E+01   -.127E-03 0.251E-03 0.304E-05
   0.546E+02 0.696E+02 0.866E+01   -.559E+02 -.102E+03 -.902E+01   0.133E+01 0.322E+02 0.356E+00   -.317E-03 0.203E-04 -.562E-03
   -.546E+02 -.696E+02 -.865E+01   0.559E+02 0.102E+03 0.901E+01   -.133E+01 -.322E+02 -.354E+00   0.279E-03 -.114E-03 0.541E-03
   -.541E+02 -.704E+02 0.147E+02   0.557E+02 0.103E+03 -.165E+02   -.163E+01 -.321E+02 0.181E+01   0.121E-03 -.301E-03 -.444E-04
   -.452E+02 -.666E+02 0.461E+01   0.458E+02 0.984E+02 -.534E+01   -.583E+00 -.318E+02 0.725E+00   0.813E-03 0.421E-03 -.382E-03
   0.213E+02 0.158E+01 -.460E+02   -.346E+02 -.262E+01 0.768E+02   0.132E+02 0.105E+01 -.308E+02   -.590E-04 -.181E-03 -.103E-02
   -.521E+00 -.148E+00 -.487E+02   0.563E+00 0.928E-01 0.813E+02   -.377E-01 0.555E-01 -.326E+02   0.282E-03 -.308E-03 0.404E-03
   -.152E+01 -.233E+00 0.360E+02   0.254E+01 0.363E+00 -.683E+02   -.102E+01 -.127E+00 0.323E+02   -.418E-04 -.397E-03 -.572E-03
   0.151E+01 0.239E+00 -.361E+02   -.252E+01 -.368E+00 0.684E+02   0.101E+01 0.126E+00 -.323E+02   0.655E-04 0.397E-03 0.481E-03
   0.522E+00 0.145E+00 0.487E+02   -.569E+00 -.875E-01 -.813E+02   0.427E-01 -.577E-01 0.326E+02   -.289E-03 0.308E-03 -.339E-03
   -.214E+02 -.159E+01 0.460E+02   0.347E+02 0.263E+01 -.768E+02   -.133E+02 -.105E+01 0.307E+02   0.132E-04 0.177E-03 0.114E-02
   0.100E+03 0.499E+02 -.941E+01   -.982E+02 -.502E+02 0.961E+01   -.201E+01 0.227E+00 -.210E+00   0.532E-03 0.695E-04 0.655E-04
   0.111E+03 0.520E+02 -.255E+02   -.109E+03 -.530E+02 0.253E+02   -.190E+01 0.101E+01 0.145E+00   -.218E-03 -.702E-04 0.461E-03
   0.106E+03 0.479E+02 0.157E+02   -.104E+03 -.486E+02 -.157E+02   -.198E+01 0.680E+00 -.550E-01   0.285E-03 0.100E-03 -.124E-02
   -.106E+03 -.479E+02 -.157E+02   0.104E+03 0.485E+02 0.157E+02   0.199E+01 -.680E+00 0.556E-01   -.334E-03 -.322E-04 0.124E-02
   -.111E+03 -.520E+02 0.255E+02   0.109E+03 0.530E+02 -.253E+02   0.190E+01 -.101E+01 -.145E+00   0.141E-03 0.916E-04 -.494E-03
   -.100E+03 -.499E+02 0.941E+01   0.982E+02 0.502E+02 -.962E+01   0.201E+01 -.225E+00 0.210E+00   -.568E-03 -.377E-04 -.209E-04
   -.885E+02 0.687E+02 -.110E+02   0.880E+02 -.667E+02 0.109E+02   0.514E+00 -.208E+01 0.938E-01   -.857E-03 -.477E-03 0.463E-03
   -.977E+02 0.705E+02 -.249E+02   0.977E+02 -.683E+02 0.248E+02   0.250E-01 -.216E+01 0.173E+00   0.224E-03 -.185E-03 0.509E-03
   -.985E+02 0.661E+02 0.189E+02   0.980E+02 -.641E+02 -.188E+02   0.455E+00 -.197E+01 -.780E-01   -.211E-03 -.493E-03 -.114E-02
   0.985E+02 -.661E+02 -.189E+02   -.980E+02 0.641E+02 0.188E+02   -.455E+00 0.197E+01 0.782E-01   0.182E-03 0.416E-03 0.114E-02
   0.977E+02 -.705E+02 0.249E+02   -.977E+02 0.683E+02 -.248E+02   -.250E-01 0.216E+01 -.173E+00   -.222E-03 0.135E-03 -.552E-03
   0.885E+02 -.688E+02 0.110E+02   -.880E+02 0.667E+02 -.109E+02   -.515E+00 0.209E+01 -.962E-01   0.842E-03 0.401E-03 -.420E-03
   -.884E+01 -.111E+03 -.822E+01   0.743E+01 0.109E+03 0.864E+01   0.140E+01 0.152E+01 -.433E+00   0.480E-03 0.140E-03 0.190E-03
   -.106E+02 -.122E+03 -.251E+02   0.873E+01 0.121E+03 0.249E+02   0.184E+01 0.115E+01 0.163E+00   -.326E-03 -.125E-03 0.470E-03
   -.122E+02 -.116E+03 0.179E+02   0.107E+02 0.115E+03 -.177E+02   0.155E+01 0.135E+01 -.145E+00   -.456E-04 0.335E-04 -.774E-03
   0.122E+02 0.116E+03 -.179E+02   -.107E+02 -.115E+03 0.177E+02   -.155E+01 -.135E+01 0.146E+00   0.127E-03 -.106E-04 0.759E-03
   0.106E+02 0.122E+03 0.251E+02   -.875E+01 -.121E+03 -.250E+02   -.184E+01 -.115E+01 -.163E+00   0.391E-03 0.170E-03 -.519E-03
   0.885E+01 0.111E+03 0.822E+01   -.744E+01 -.109E+03 -.864E+01   -.140E+01 -.152E+01 0.433E+00   -.411E-03 -.926E-04 -.146E-03
   -.434E+00 -.365E+01 -.685E+02   0.416E+00 0.363E+01 0.686E+02   0.140E-01 0.240E-01 -.560E-01   -.321E-03 -.642E-03 0.106E-02
   0.226E+01 -.116E+01 -.309E+02   -.221E+01 0.109E+01 0.314E+02   -.525E-01 0.746E-01 -.482E+00   -.233E-03 -.307E-03 -.495E-03
   -.567E+01 -.613E+01 -.495E+02   0.554E+01 0.613E+01 0.497E+02   0.134E+00 -.129E-02 -.211E+00   0.259E-04 -.159E-03 -.171E-05
   -.224E+01 0.116E+01 0.310E+02   0.219E+01 -.109E+01 -.314E+02   0.523E-01 -.748E-01 0.482E+00   0.232E-03 0.304E-03 0.441E-03
   0.428E+00 0.366E+01 0.685E+02   -.411E+00 -.363E+01 -.685E+02   -.139E-01 -.234E-01 0.559E-01   0.316E-03 0.625E-03 -.109E-02
   0.565E+01 0.614E+01 0.495E+02   -.553E+01 -.614E+01 -.497E+02   -.134E+00 0.980E-03 0.211E+00   -.188E-04 0.163E-03 0.565E-04
   -.829E+01 -.613E+01 -.581E+02   0.806E+01 0.600E+01 0.585E+02   0.224E+00 0.134E+00 -.354E+00   -.403E-03 -.396E-03 0.108E-02
   0.227E+01 0.281E+00 -.495E+02   -.222E+01 -.274E+00 0.494E+02   -.439E-01 -.789E-02 0.396E-01   -.516E-03 -.338E-03 0.108E-03
   0.269E+01 0.688E+00 -.441E+02   -.266E+01 -.809E+00 0.443E+02   -.360E-01 0.118E+00 -.151E+00   -.424E-03 -.734E-03 -.343E-03
   -.270E+01 -.684E+00 0.441E+02   0.267E+01 0.804E+00 -.443E+02   0.366E-01 -.118E+00 0.151E+00   0.421E-03 0.728E-03 0.359E-03
   -.225E+01 -.255E+00 0.494E+02   0.221E+01 0.248E+00 -.494E+02   0.436E-01 0.752E-02 -.393E-01   0.527E-03 0.332E-03 -.156E-03
   0.831E+01 0.613E+01 0.581E+02   -.808E+01 -.600E+01 -.585E+02   -.224E+00 -.135E+00 0.354E+00   0.382E-03 0.380E-03 -.103E-02
   0.795E+01 0.398E+02 0.125E+00   -.882E+01 -.392E+02 -.513E-01   0.867E+00 -.600E+00 -.900E-01   -.180E-03 -.104E-03 0.188E-03
   0.872E+01 0.402E+02 -.714E+01   -.980E+01 -.393E+02 0.699E+01   0.108E+01 -.841E+00 0.149E+00   0.232E-03 0.385E-03 0.372E-03
   0.108E+02 0.402E+02 0.884E+01   -.119E+02 -.395E+02 -.873E+01   0.110E+01 -.638E+00 -.125E+00   -.236E-03 -.174E-03 0.353E-03
   -.108E+02 -.402E+02 -.884E+01   0.119E+02 0.396E+02 0.873E+01   -.110E+01 0.637E+00 0.125E+00   0.226E-03 0.794E-04 -.357E-03
   -.873E+01 -.402E+02 0.716E+01   0.981E+01 0.394E+02 -.700E+01   -.108E+01 0.843E+00 -.151E+00   -.241E-03 -.453E-03 -.384E-03
   -.795E+01 -.398E+02 -.133E+00   0.881E+01 0.392E+02 0.586E-01   -.867E+00 0.602E+00 0.919E-01   0.189E-03 -.421E-05 -.186E-03
   -.379E+02 -.105E+02 -.519E+01   0.379E+02 0.923E+01 0.507E+01   -.412E-02 0.130E+01 0.133E+00   0.139E-03 0.286E-03 0.119E-03
   -.396E+02 -.117E+02 -.715E+01   0.395E+02 0.103E+02 0.701E+01   0.175E+00 0.138E+01 0.152E+00   0.349E-03 0.189E-03 0.379E-03
   -.414E+02 -.135E+02 0.848E+01   0.414E+02 0.123E+02 -.842E+01   0.495E-01 0.120E+01 -.758E-01   -.520E-04 0.211E-03 -.520E-03
   0.414E+02 0.135E+02 -.848E+01   -.414E+02 -.123E+02 0.842E+01   -.476E-01 -.120E+01 0.739E-01   0.139E-03 -.174E-03 0.525E-03
   0.396E+02 0.117E+02 0.715E+01   -.395E+02 -.103E+02 -.701E+01   -.174E+00 -.137E+01 -.153E+00   -.295E-03 -.161E-03 -.388E-03
   0.379E+02 0.105E+02 0.520E+01   -.379E+02 -.924E+01 -.507E+01   0.346E-02 -.130E+01 -.133E+00   -.515E-04 -.236E-03 -.105E-03
   0.298E+02 -.294E+02 -.378E+01   -.286E+02 0.300E+02 0.367E+01   -.116E+01 -.622E+00 0.115E+00   -.202E-03 -.415E-03 -.250E-03
   0.304E+02 -.280E+02 -.777E+01   -.291E+02 0.286E+02 0.761E+01   -.130E+01 -.539E+00 0.156E+00   0.404E-04 0.372E-03 -.419E-03
   0.312E+02 -.297E+02 0.925E+01   -.302E+02 0.301E+02 -.914E+01   -.101E+01 -.486E+00 -.110E+00   -.412E-04 0.163E-03 -.538E-03
   -.312E+02 0.297E+02 -.925E+01   0.302E+02 -.301E+02 0.914E+01   0.102E+01 0.486E+00 0.110E+00   -.462E-04 -.115E-03 0.537E-03
   -.304E+02 0.280E+02 0.778E+01   0.291E+02 -.286E+02 -.762E+01   0.130E+01 0.539E+00 -.158E+00   -.120E-03 -.335E-03 0.409E-03
   -.298E+02 0.294E+02 0.378E+01   0.286E+02 -.300E+02 -.366E+01   0.116E+01 0.623E+00 -.115E+00   0.117E-03 0.466E-03 0.270E-03
   -.149E+01 -.113E+00 0.722E+02   0.173E+01 0.138E+00 -.800E+02   -.239E+00 -.216E-01 0.784E+01   -.712E-07 0.332E-04 0.104E-03
   0.133E+00 0.114E+00 -.707E+02   -.129E+00 -.121E+00 0.785E+02   -.792E-02 0.933E-02 -.789E+01   -.916E-05 0.176E-04 -.127E-03
   0.215E+02 0.113E+01 -.650E+02   -.247E+02 -.139E+01 0.721E+02   0.316E+01 0.254E+00 -.712E+01   -.132E-04 -.268E-05 0.161E-04
   -.214E+02 -.113E+01 0.650E+02   0.246E+02 0.139E+01 -.721E+02   -.315E+01 -.253E+00 0.712E+01   0.117E-04 0.221E-05 -.218E-04
   -.141E+00 -.110E+00 0.707E+02   0.138E+00 0.117E+00 -.785E+02   0.682E-02 -.884E-02 0.789E+01   0.937E-05 -.174E-04 0.117E-03
   0.150E+01 0.115E+00 -.722E+02   -.174E+01 -.139E+00 0.800E+02   0.239E+00 0.216E-01 -.784E+01   0.658E-06 -.331E-04 -.901E-04
 -----------------------------------------------------------------------------------------------
   0.317E-01 -.901E-02 0.288E-01   -.550E-12 -.347E-12 -.483E-12   -.301E-01 0.914E-02 -.296E-01   0.520E-04 -.345E-04 0.415E-04
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      2.81133      0.68546      0.50685         0.000226      0.004388      0.009047
      2.94538      0.74513      7.36090        -0.004750     -0.000019      0.004492
      2.80360      0.66217     14.32824        -0.002125      0.000628      0.002782
      1.97384      7.61021      6.40642         0.001419     -0.000806     -0.002918
      1.83211      7.52729     13.37365         0.005158     -0.000277     -0.004500
      1.96636      7.58701     20.22761        -0.000258     -0.003843     -0.009327
      7.49868      2.15742      0.45398        -0.000787      0.004069      0.009159
      7.43944      2.18206      7.36370        -0.002885      0.005785      0.000977
      7.54894      2.13236     14.30948        -0.000439      0.000186      0.000412
     -2.77136      6.14008      6.42507         0.000499      0.000444     -0.000082
     -2.66194      6.09039     13.37087         0.002847     -0.005910     -0.001182
     -2.72119      6.11503     20.28055         0.000363     -0.003679     -0.008600
      3.95394      5.40203      0.44694        -0.006218     -0.002848      0.006921
      3.94847      5.34432      7.35760        -0.000622     -0.003400      0.000126
      3.94494      5.44765     14.29429        -0.000485      0.000983     -0.000315
      0.83263      2.82482      6.44026         0.000458     -0.001045      0.000247
      0.82910      2.92807     13.37696        -0.000055      0.003104      0.000938
      0.82345      2.87034     20.28760         0.006521      0.002638     -0.006488
      1.85738      7.54898      3.90296         0.005406     -0.010112     -0.006167
      1.97120      7.61355     10.87797        -0.009070     -0.002235     -0.001648
      1.84686      7.54155     17.72557        -0.002537      0.000218      0.004864
      2.93055      0.73082      3.00888         0.002435     -0.000561     -0.005061
      2.80625      0.65878      9.85653         0.008832      0.002845      0.002475
      2.92034      0.72345     16.83176        -0.006433      0.009954      0.006085
     -2.68866      6.12441      3.92658         0.002672     -0.001854      0.005091
     -2.79050      6.17709     10.87318        -0.004427      0.005285     -0.002444
     -2.78115      6.18278     17.77550        -0.001608      0.007344      0.006067
      7.55862      2.08979      2.95906         0.001185     -0.006901     -0.006872
      7.56800      2.09538      9.86136         0.004474     -0.005953      0.003370
      7.46638      2.14800     16.80794        -0.003069      0.001559     -0.004501
      0.82821      2.88399      3.93978        -0.001395     -0.000051      0.003860
      0.82901      2.74590     10.88170         0.000876     -0.002167      0.003012
      0.83572      2.77343     17.78510         0.006087     -0.001671      0.003880
      3.94177      5.49892      2.94947        -0.005863      0.001607     -0.003475
      3.94855      5.52651      9.85287        -0.000930      0.001753     -0.003141
      3.94937      5.38832     16.79476         0.001069      0.000160     -0.004052
     -0.85334      4.03191      1.73901        -0.005198      0.003043     -0.000565
     -0.84021      4.02267      8.63490         0.001309      0.005197     -0.005853
     -0.84853      4.03803     15.57830        -0.002453     -0.000949      0.001480
      5.62620      4.23440      5.15624         0.001843      0.000717     -0.001585
      5.61775      4.24979     12.09963        -0.001557     -0.005502      0.005860
      5.63085      4.24056     18.99548         0.004894     -0.002925      0.000802
      1.70664      5.51023      1.70045         0.001520      0.007982     -0.001601
      1.71236      5.53907      8.61933        -0.004122      0.002732     -0.001649
      1.70741      5.50756     15.54528         0.001399      0.004096     -0.003703
      3.07012      2.76478      5.18929        -0.001657     -0.003561      0.003547
      3.06520      2.73339     12.11525         0.004526     -0.003125      0.001584
      3.07087      2.76229     19.03412        -0.002574     -0.007596      0.002107
     -0.87859      6.98614      1.73727        -0.002899      0.005433      0.009961
     -0.87241      6.98484      8.61559        -0.000368      0.002302      0.010032
     -0.85507      6.99524     15.56295        -0.002423     -0.001827     -0.002673
      5.63270      1.27720      5.17161         0.001718      0.002111      0.002565
      5.64996      1.28760     12.11902         0.000819     -0.002743     -0.010720
      5.65614      1.28632     18.99722         0.003305     -0.007014     -0.009747
      5.02993      1.01246      1.66634        -0.002953     -0.001038      0.005133
      5.03332      1.01556      8.71447         0.002877      0.003889     -0.005023
      5.01251      1.04170     15.49469        -0.000288     -0.001351      0.000351
     -0.23500      7.23076      5.23983         0.000356      0.001425     -0.000620
     -0.25582      7.25691     12.02014        -0.003598     -0.004316      0.004598
     -0.25240      7.25996     19.06838         0.003506      0.001533     -0.005485
      6.14591      3.80631      1.77352        -0.000594      0.001105     -0.000611
      6.15159      3.84749      8.71783         0.006816     -0.000484     -0.000029
      6.14562      3.84160     15.52272         0.001990      0.003032      0.009383
     -1.36796      4.43084      5.21190        -0.002587     -0.002522     -0.009459
     -1.37405      4.42499     12.01674        -0.006677      0.000394     -0.000232
     -1.36845      4.46623     18.96097         0.000985     -0.001546      0.000368
      3.17597      3.41243      1.75708         0.012416     -0.010730      0.003301
      3.14425      3.40935      8.72667         0.002048      0.002376      0.001642
      3.15207      3.39071     15.51811         0.008224     -0.000598     -0.003872
      1.62549      4.88168      5.21634        -0.008066      0.000967      0.003896
      1.63324      4.86304     12.00788        -0.002034     -0.001965     -0.001401
      1.60138      4.85999     18.97747        -0.012358      0.009980     -0.003092
      0.05602      0.00290      1.60695        -0.006640      0.006884     -0.001357
      0.00167      0.00230      8.26595         0.004528      0.000327     -0.001112
     -4.79151      8.26740     15.79601         0.001572      0.002609      0.000665
      0.01686      0.00503      4.93857        -0.001473     -0.002893     -0.000584
     -4.77638      8.27014     12.46862        -0.004281     -0.000317      0.000437
     -0.05481     -0.00294     19.12768         0.006512     -0.006911      0.001430
      1.20832      2.13661      1.77853        -0.006773     -0.002876     -0.001050
      1.18807      2.04268      8.65100        -0.002933     -0.000270      0.003027
      1.18544      2.07072     15.54895        -0.006717      0.003688      0.004441
      3.59206      6.20169      5.18561         0.006722     -0.003564     -0.004214
      3.58941      6.22977     12.08353         0.003111      0.000153     -0.002790
      3.56914      6.13552     18.95596         0.006871      0.002627      0.001034
      7.18914     -0.00941      1.72094        -0.002635      0.000275      0.001486
      7.19429      0.00171      8.64469        -0.001509      0.002285     -0.002398
      7.14196      0.00336     15.53624         0.000992      0.003131     -0.003253
      2.41164     -0.00334      5.19829        -0.000977     -0.002705      0.003149
     -2.41680      8.27076     12.08985         0.001507     -0.002427      0.002458
      2.36427      0.00938     19.01382         0.002822     -0.000074     -0.001905
     -3.55955      6.15187      1.76432        -0.003847     -0.000851     -0.010049
      5.95448      6.22659      8.64539         0.001399      0.000375     -0.000229
     -3.57982      6.20441     15.53816        -0.005232      0.000846      0.006295
     -1.19479      2.06808      5.19638         0.005018     -0.001074     -0.006220
     -1.17692      2.04591     12.08917        -0.001573     -0.000581      0.000508
     -1.21514      2.12068     18.97023         0.003570      0.001115      0.009696
     -0.00224      5.49662      6.92772        -0.003779     -0.001992     -0.002998
     -0.00155      5.50686     13.81207        -0.001277      0.001500      0.000453
     -0.02348      5.49944      0.01117         0.008583      0.000094     -0.002325
      4.77914      2.76560      6.92249         0.001133     -0.001443     -0.000496
      4.77984      2.77587     13.80683         0.003795      0.001924      0.003409
      4.80095      2.77297     20.72346        -0.008673     -0.000089      0.001494
      4.76019      2.70720      3.47193        -0.008919      0.004967     -0.005228
      4.77992      2.74973     10.40380        -0.002983     -0.001051      0.000427
      4.76958      2.74305     17.27328        -0.005780     -0.003382      0.008080
      0.00793      5.52934      3.46129         0.005590      0.003377     -0.008212
     -0.00234      5.52278     10.33075         0.002906      0.000895     -0.000169
      0.01734      5.56531     17.26259         0.008837     -0.005105      0.005589
      3.66851      0.24641      1.72764        -0.000005      0.004031     -0.015958
      3.67592      0.24637      8.63702         0.000077     -0.001161     -0.003926
      3.66507      0.25137     15.55333         0.005205     -0.003244     -0.009253
      1.11244      8.02106      5.18128        -0.003116      0.003453      0.009743
      1.10160      8.02605     12.09753         0.000396      0.001988      0.003977
      1.10902      8.02600     19.00686        -0.000623     -0.002560      0.016831
      7.50785      3.04005      1.73133         0.005684      0.000341      0.009804
      7.49794      3.05794      8.64419        -0.005113     -0.002446      0.007690
      7.50010      3.06291     15.55286         0.000955      0.003539     -0.014881
     -2.72247      5.20955      5.18172         0.000143     -0.004438      0.013713
     -2.72041      5.21452     12.09036         0.005487      0.003580     -0.008157
     -2.73038      5.23247     19.00317        -0.005142     -0.001274     -0.009222
      3.16174      4.97507      1.71265        -0.005644     -0.000584     -0.004664
      3.15532      4.96928      8.63900         0.003742      0.001278     -0.004178
      3.15235      4.95272     15.53546        -0.005435     -0.008024     -0.004347
      1.62519      3.31969      5.19907         0.006507      0.007079      0.004442
      1.62223      3.30312     12.09558        -0.003680     -0.000588      0.003306
      1.61569      3.29733     19.02194         0.006731      0.001253      0.003095
      0.04707      0.00789      3.95896         0.001599      0.002678      0.002107
     -4.77533      8.26878     13.44674        -0.004385      0.001995     -0.000377
      9.10473     -0.03437     20.02306        -0.000831     -0.002231     -0.008076
      0.44707      0.03418      0.71087         0.000827      0.002269      0.008038
      0.00076      0.00359      7.28782         0.004104     -0.001904      0.001031
     -4.82182      8.26453     16.77561        -0.001662     -0.002635     -0.001950
 -----------------------------------------------------------------------------------
    total drift:                                0.001613      0.000092     -0.000825


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -934.63057062 eV

  energy  without entropy=     -934.63057062  energy(sigma->0) =     -934.63057062
 
 d Force = 0.3718809E-03[ 0.236E-03, 0.507E-03]  d Energy = 0.3885029E-03-0.166E-04
 d Force =-0.5195985E-01[-0.508E-01,-0.531E-01]  d Ewald  =-0.5195490E-01-0.495E-05


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.04: real time    0.04


--------------------------------------------------------------------------------------------------------


 stress matrix after NEB project (eV)
    -46.83789      0.49997      0.24497
      0.49997    -43.88867     -0.29483
      0.24497     -0.29482    -45.90314
  FORCES: max atom, RMS     0.017036    0.007899
  FORCE total and by dimension    0.090755    0.016831
  Stress total and by dimension   78.917013   46.837887


--------------------------------------------------------------------------------------------------------


    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   :      61335.95 KBytes
  max/ min on nodes  :       5749.53       4788.62

    ORTHCH:  cpu time    0.25: real time    0.25
     LOOP+:  cpu time   12.62: real time   12.68


----------------------------------------- Iteration   77(   1)  ---------------------------------------


    POTLOK:  cpu time    0.03: real time    0.03
    SETDIJ:  cpu time    0.01: real time    0.01
     EDDAV:  cpu time    1.74: real time    1.74
       DOS:  cpu time    0.00: real time    0.00
    CHARGE:  cpu time    0.05: real time    0.05
    MIXING:  cpu time    0.00: real time    0.00
    --------------------------------------------
      LOOP:  cpu time    1.83: real time    1.83

 eigenvalue-minimisations  :  4176
 total energy-change (2. order) : 0.5897810E-02  (-0.2760659E+00)
 number of electron     863.9999984 magnetization 
 augmentation part      122.8603185 magnetization 

 Broyden mixing:
  rms(total) = 0.31127E-01    rms(broyden)= 0.30944E-01
  rms(prec ) = 0.31792E-01
  weight for this iteration     100.00

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      3158.96111844
  Ewald energy   TEWEN  =    -49543.18662667
  -Hartree energ DENC   =    -17288.70060448
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      3631.57474988
  PAW double counting   =    101745.30513671  -101741.55202600
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -8039.71270449
  atomic energy  EATOM  =     67142.68628395
  ---------------------------------------------------
  free energy    TOTEN  =      -934.62467266 eV

  energy without entropy =     -934.62467266  energy(sigma->0) =     -934.62467266


--------------------------------------------------------------------------------------------------------




----------------------------------------- Iteration   77(   2)  ---------------------------------------


    POTLOK:  cpu time    0.03: real time    0.03
    SETDIJ:  cpu time    0.01: real time    0.01
    EDDIAG:  cpu time    0.34: real time    0.34
  RMM-DIIS:  cpu time    0.73: real time    0.73
    ORTHCH:  cpu time    0.12: real time    0.12
       DOS:  cpu time    0.00: real time    0.00
    CHARGE:  cpu time    0.05: real time    0.04
    MIXING:  cpu time    0.00: real time    0.00
    --------------------------------------------
      LOOP:  cpu time    1.27: real time    1.28

 eigenvalue-minimisations  :  4176
 total energy-change (2. order) :-0.6447992E-02  (-0.7236837E-02)
 number of electron     863.9999984 magnetization 
 augmentation part      122.8603698 magnetization 

 Broyden mixing:
  rms(total) = 0.13550E-01    rms(broyden)= 0.13495E-01
  rms(prec ) = 0.14225E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.9339
  0.9339

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      3158.96111844
  Ewald energy   TEWEN  =    -49543.18662667
  -Hartree energ DENC   =    -17288.63287954
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      3631.56948134
  PAW double counting   =    101740.35434137  -101736.60478616
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -8039.77805338
  atomic energy  EATOM  =     67142.68628395
  ---------------------------------------------------
  free energy    TOTEN  =      -934.63112065 eV

  energy without entropy =     -934.63112065  energy(sigma->0) =     -934.63112065


--------------------------------------------------------------------------------------------------------




----------------------------------------- Iteration   77(   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    0.05: real time    0.05
    MIXING:  cpu time    0.00: real time    0.00
    --------------------------------------------
      LOOP:  cpu time    1.44: real time    1.45

 eigenvalue-minimisations  :  5061
 total energy-change (2. order) : 0.4601115E-03  (-0.2293068E-03)
 number of electron     863.9999984 magnetization 
 augmentation part      122.8599675 magnetization 

 Broyden mixing:
  rms(total) = 0.87602E-02    rms(broyden)= 0.87531E-02
  rms(prec ) = 0.92429E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.6676
  1.0491  2.2862

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      3158.96111844
  Ewald energy   TEWEN  =    -49543.18662667
  -Hartree energ DENC   =    -17288.66930539
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      3631.57189862
  PAW double counting   =    101738.78517414  -101735.03534115
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -8039.74386247
  atomic energy  EATOM  =     67142.68628395
  ---------------------------------------------------
  free energy    TOTEN  =      -934.63066054 eV

  energy without entropy =     -934.63066054  energy(sigma->0) =     -934.63066054


--------------------------------------------------------------------------------------------------------




----------------------------------------- Iteration   77(   4)  ---------------------------------------


    POTLOK:  cpu time    0.03: real time    0.03
    SETDIJ:  cpu time    0.01: real time    0.01
    EDDIAG:  cpu time    0.34: real time    0.34
  RMM-DIIS:  cpu time    0.79: real time    0.79
    ORTHCH:  cpu time    0.12: real time    0.12
       DOS:  cpu time    0.00: real time    0.00
    CHARGE:  cpu time    0.04: real time    0.04
    MIXING:  cpu time    0.00: real time    0.00
    --------------------------------------------
      LOOP:  cpu time    1.33: real time    1.34

 eigenvalue-minimisations  :  4412
 total energy-change (2. order) : 0.1234635E-03  (-0.1276391E-03)
 number of electron     863.9999984 magnetization 
 augmentation part      122.8594016 magnetization 

 Broyden mixing:
  rms(total) = 0.29200E-02    rms(broyden)= 0.29165E-02
  rms(prec ) = 0.30916E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.3244
  2.2307  0.9236  0.8190

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      3158.96111844
  Ewald energy   TEWEN  =    -49543.18662667
  -Hartree energ DENC   =    -17288.71994128
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      3631.57511740
  PAW double counting   =    101736.04608730  -101732.29299306
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -8039.69958315
  atomic energy  EATOM  =     67142.68628395
  ---------------------------------------------------
  free energy    TOTEN  =      -934.63053708 eV

  energy without entropy =     -934.63053708  energy(sigma->0) =     -934.63053708


--------------------------------------------------------------------------------------------------------




----------------------------------------- Iteration   77(   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    1.18: real time    1.19
    ORTHCH:  cpu time    0.12: real time    0.12
       DOS:  cpu time    0.00: real time    0.00
    CHARGE:  cpu time    0.05: real time    0.05
    MIXING:  cpu time    0.00: real time    0.00
    --------------------------------------------
      LOOP:  cpu time    1.73: real time    1.74

 eigenvalue-minimisations  :  6830
 total energy-change (2. order) : 0.2337144E-04  (-0.1029067E-04)
 number of electron     863.9999984 magnetization 
 augmentation part      122.8593591 magnetization 

 Broyden mixing:
  rms(total) = 0.16683E-02    rms(broyden)= 0.16681E-02
  rms(prec ) = 0.17565E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.4160
  2.2251  0.8852  1.2768  1.2768

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      3158.96111844
  Ewald energy   TEWEN  =    -49543.18662667
  -Hartree energ DENC   =    -17288.70852841
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      3631.57425261
  PAW double counting   =    101735.88954102  -101732.13579613
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -8039.71075850
  atomic energy  EATOM  =     67142.68628395
  ---------------------------------------------------
  free energy    TOTEN  =      -934.63051370 eV

  energy without entropy =     -934.63051370  energy(sigma->0) =     -934.63051370


--------------------------------------------------------------------------------------------------------




----------------------------------------- Iteration   77(   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    1.09: real time    1.09
    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    1.63: real time    1.64

 eigenvalue-minimisations  :  6100
 total energy-change (2. order) :-0.1201202E-05  (-0.8332924E-05)
 number of electron     863.9999984 magnetization 
 augmentation part      122.8594865 magnetization 

 Broyden mixing:
  rms(total) = 0.78180E-03    rms(broyden)= 0.78067E-03
  rms(prec ) = 0.83407E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.3975
  2.4345  1.0274  1.0274  1.2490  1.2490

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      3158.96111844
  Ewald energy   TEWEN  =    -49543.18662667
  -Hartree energ DENC   =    -17288.69813850
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      3631.57337499
  PAW double counting   =    101735.43364414  -101731.67807873
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -8039.72209252
  atomic energy  EATOM  =     67142.68628395
  ---------------------------------------------------
  free energy    TOTEN  =      -934.63051491 eV

  energy without entropy =     -934.63051491  energy(sigma->0) =     -934.63051491


--------------------------------------------------------------------------------------------------------




----------------------------------------- Iteration   77(   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    1.02: real time    1.02
    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    1.56: real time    1.57

 eigenvalue-minimisations  :  5722
 total energy-change (2. order) :-0.1755834E-06  (-0.2527896E-05)
 number of electron     863.9999984 magnetization 
 augmentation part      122.8594028 magnetization 

 Broyden mixing:
  rms(total) = 0.49743E-03    rms(broyden)= 0.49721E-03
  rms(prec ) = 0.52475E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.4609
  2.6798  2.0775  1.0259  1.0259  0.9112  1.0446

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      3158.96111844
  Ewald energy   TEWEN  =    -49543.18662667
  -Hartree energ DENC   =    -17288.70690937
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      3631.57398879
  PAW double counting   =    101735.50154512  -101731.74570086
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -8039.71421448
  atomic energy  EATOM  =     67142.68628395
  ---------------------------------------------------
  free energy    TOTEN  =      -934.63051508 eV

  energy without entropy =     -934.63051508  energy(sigma->0) =     -934.63051508


--------------------------------------------------------------------------------------------------------




----------------------------------------- Iteration   77(   8)  ---------------------------------------


    POTLOK:  cpu time    0.03: real time    0.03
    SETDIJ:  cpu time    0.01: real time    0.01
    EDDIAG:  cpu time    0.34: real time    0.34
  RMM-DIIS:  cpu time    0.84: real time    0.84
    ORTHCH:  cpu time    0.12: real time    0.12
       DOS:  cpu time    0.00: real time    0.00
    --------------------------------------------
      LOOP:  cpu time    1.34: real time    1.34

 eigenvalue-minimisations  :  4517
 total energy-change (2. order) :-0.1267326E-06  (-0.7135596E-06)
 number of electron     863.9999984 magnetization 
 augmentation part      122.8594028 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      3158.96111844
  Ewald energy   TEWEN  =    -49543.18662667
  -Hartree energ DENC   =    -17288.70718370
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      3631.57394031
  PAW double counting   =    101735.47417897  -101731.71713878
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -8039.71508773
  atomic energy  EATOM  =     67142.68628395
  ---------------------------------------------------
  free energy    TOTEN  =      -934.63051521 eV

  energy without entropy =     -934.63051521  energy(sigma->0) =     -934.63051521


--------------------------------------------------------------------------------------------------------




 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 -71.5080       2 -71.4708       3 -71.4831       4 -71.4845       5 -71.4719
       6 -71.5092       7 -71.5038       8 -71.4675       9 -71.4878      10 -71.4899
      11 -71.4683      12 -71.5052      13 -71.4854      14 -71.4653      15 -71.5068
      16 -71.5082      17 -71.4666      18 -71.4877      19 -71.4772      20 -71.4925
      21 -71.5024      22 -71.5006      23 -71.4916      24 -71.4756      25 -71.4908
      26 -71.4968      27 -71.5275      28 -71.5259      29 -71.4962      30 -71.4891
      31 -71.5067      32 -71.4908      33 -71.5010      34 -71.4997      35 -71.4896
      36 -71.5049      37 -71.7514      38 -71.7417      39 -71.6936      40 -71.6901
      41 -71.7384      42 -71.7467      43 -71.7309      44 -71.7377      45 -71.7112
      46 -71.7069      47 -71.7342      48 -71.7261      49 -71.7139      50 -71.7358
      51 -71.7125      52 -71.7084      53 -71.7327      54 -71.7090      55 -71.6899
      56 -71.7015      57 -71.6910      58 -71.6942      59 -71.7033      60 -71.6920
      61 -71.7461      62 -71.6980      63 -71.6919      64 -71.6941      65 -71.7003
      66 -71.7480      67 -71.7311      68 -71.6948      69 -71.6971      70 -71.6997
      71 -71.6962      72 -71.7334      73 -71.3011      74 -71.0945      75 -71.1463
      76 -71.1468      77 -71.0941      78 -71.3017      79 -44.6502      80 -44.5949
      81 -44.6218      82 -44.6219      83 -44.5944      84 -44.6497      85 -44.7030
      86 -44.6074      87 -44.6093      88 -44.6096      89 -44.6073      90 -44.7031
      91 -44.6054      92 -44.5911      93 -44.6303      94 -44.6305      95 -44.5908
      96 -44.6048      97 -44.7964      98 -44.9570      99 -44.8752     100 -44.9537
     101 -44.7930     102 -44.8716     103 -44.8283     104 -44.8703     105 -44.8992
     106 -44.9033     107 -44.8732     108 -44.8318     109 -86.5557     110 -86.5464
     111 -86.5366     112 -86.5371     113 -86.5466     114 -86.5560     115 -86.5779
     116 -86.5469     117 -86.5361     118 -86.5367     119 -86.5471     120 -86.5777
     121 -86.5582     122 -86.5451     123 -86.5479     124 -86.5483     125 -86.5450
     126 -86.5586     127 -35.7870     128 -35.7704     129 -36.1990     130 -36.1955
     131 -35.7694     132 -35.7846
 
 
 
 E-fermi :   2.0523     XC(G=0): -10.0062     alpha+bet :-11.5698


 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -36.0637      2.00000
      2     -36.0604      2.00000
      3     -36.0179      2.00000
      4     -36.0139      2.00000
      5     -35.9943      2.00000
      6     -35.9915      2.00000
      7     -35.9905      2.00000
      8     -35.9868      2.00000
      9     -35.9500      2.00000
     10     -35.9465      2.00000
     11     -35.9188      2.00000
     12     -35.9154      2.00000
     13     -35.8220      2.00000
     14     -35.8218      2.00000
     15     -35.7783      2.00000
     16     -35.7778      2.00000
     17     -35.7534      2.00000
     18     -35.7532      2.00000
     19     -35.7448      2.00000
     20     -35.7447      2.00000
     21     -35.7357      2.00000
     22     -35.7352      2.00000
     23     -35.7340      2.00000
     24     -35.7337      2.00000
     25     -35.7303      2.00000
     26     -35.7297      2.00000
     27     -35.7187      2.00000
     28     -35.7181      2.00000
     29     -35.7146      2.00000
     30     -35.7138      2.00000
     31     -18.3172      2.00000
     32     -18.2991      2.00000
     33     -18.2961      2.00000
     34     -18.2786      2.00000
     35     -18.2695      2.00000
     36     -18.2587      2.00000
     37     -18.2578      2.00000
     38     -18.2467      2.00000
     39     -18.2465      2.00000
     40     -18.2247      2.00000
     41     -18.2202      2.00000
     42     -18.1716      2.00000
     43     -18.1662      2.00000
     44     -18.1575      2.00000
     45     -18.1511      2.00000
     46     -18.1504      2.00000
     47     -18.0736      2.00000
     48     -18.0635      2.00000
     49     -17.5649      2.00000
     50     -17.4513      2.00000
     51     -17.4448      2.00000
     52     -17.2989      2.00000
     53     -17.2891      2.00000
     54     -17.2773      2.00000
     55     -17.2446      2.00000
     56     -17.2428      2.00000
     57     -17.2352      2.00000
     58     -17.2339      2.00000
     59     -17.2308      2.00000
     60     -17.2290      2.00000
     61     -17.2086      2.00000
     62     -17.1826      2.00000
     63     -17.1824      2.00000
     64     -17.1798      2.00000
     65     -17.1794      2.00000
     66     -17.1734      2.00000
     67     -17.1592      2.00000
     68     -17.1485      2.00000
     69     -17.1316      2.00000
     70     -17.1138      2.00000
     71     -17.1072      2.00000
     72     -17.1018      2.00000
     73     -17.0874      2.00000
     74     -17.0839      2.00000
     75     -17.0815      2.00000
     76     -17.0802      2.00000
     77     -17.0793      2.00000
     78     -17.0734      2.00000
     79     -17.0720      2.00000
     80     -17.0548      2.00000
     81     -17.0510      2.00000
     82     -17.0449      2.00000
     83     -17.0437      2.00000
     84     -17.0388      2.00000
     85     -17.0350      2.00000
     86     -17.0279      2.00000
     87     -17.0253      2.00000
     88     -17.0035      2.00000
     89     -16.9925      2.00000
     90     -16.9616      2.00000
     91     -16.9598      2.00000
     92     -16.9500      2.00000
     93     -16.9339      2.00000
     94     -16.9265      2.00000
     95     -16.9181      2.00000
     96     -16.9171      2.00000
     97     -16.9056      2.00000
     98     -16.8978      2.00000
     99     -16.8934      2.00000
    100     -16.8881      2.00000
    101     -16.8874      2.00000
    102     -16.8840      2.00000
    103     -16.8791      2.00000
    104     -16.8777      2.00000
    105     -16.8737      2.00000
    106     -16.8690      2.00000
    107     -16.8636      2.00000
    108     -16.8621      2.00000
    109     -16.8561      2.00000
    110     -16.8521      2.00000
    111     -16.8507      2.00000
    112     -16.8463      2.00000
    113     -16.8448      2.00000
    114     -16.8418      2.00000
    115     -16.8347      2.00000
    116     -16.8065      2.00000
    117     -16.8040      2.00000
    118     -16.7919      2.00000
    119     -16.7826      2.00000
    120     -16.7793      2.00000
    121     -16.7728      2.00000
    122     -16.7340      2.00000
    123     -16.7262      2.00000
    124     -16.6987      2.00000
    125     -16.6947      2.00000
    126     -16.6935      2.00000
    127     -16.6868      2.00000
    128     -16.6862      2.00000
    129     -16.6848      2.00000
    130     -16.6745      2.00000
    131     -16.6467      2.00000
    132     -16.6434      2.00000
    133     -16.6373      2.00000
    134     -16.6250      2.00000
    135     -16.6143      2.00000
    136     -16.6133      2.00000
    137     -16.6006      2.00000
    138     -16.5961      2.00000
    139     -15.5862      2.00000
    140     -15.4430      2.00000
    141     -15.4427      2.00000
    142     -15.4339      2.00000
    143     -15.4224      2.00000
    144     -15.3915      2.00000
    145     -15.3813      2.00000
    146     -15.3802      2.00000
    147     -15.3725      2.00000
    148     -15.3555      2.00000
    149     -15.3519      2.00000
    150     -15.3456      2.00000
    151     -15.3256      2.00000
    152     -15.3192      2.00000
    153     -15.3145      2.00000
    154     -15.3044      2.00000
    155     -15.2493      2.00000
    156     -15.2430      2.00000
    157     -15.2380      2.00000
    158     -15.2344      2.00000
    159     -15.2292      2.00000
    160     -15.2227      2.00000
    161     -15.2175      2.00000
    162     -15.2046      2.00000
    163     -15.2037      2.00000
    164     -15.1916      2.00000
    165     -15.1886      2.00000
    166     -15.1873      2.00000
    167     -15.1802      2.00000
    168     -15.1776      2.00000
    169     -15.1729      2.00000
    170     -15.1702      2.00000
    171     -15.1689      2.00000
    172     -15.1616      2.00000
    173     -15.1438      2.00000
    174     -15.1411      2.00000
    175     -15.1097      2.00000
    176     -15.1016      2.00000
    177     -15.0911      2.00000
    178     -15.0879      2.00000
    179     -15.0826      2.00000
    180     -15.0819      2.00000
    181     -15.0801      2.00000
    182     -15.0599      2.00000
    183     -15.0567      2.00000
    184     -15.0434      2.00000
    185     -15.0402      2.00000
    186     -15.0347      2.00000
    187     -15.0342      2.00000
    188     -15.0145      2.00000
    189     -15.0113      2.00000
    190     -14.9588      2.00000
    191     -14.9516      2.00000
    192     -14.9490      2.00000
    193     -14.9318      2.00000
    194     -14.7948      2.00000
    195     -14.7412      2.00000
    196     -14.7165      2.00000
    197     -14.6556      2.00000
    198     -14.6428      2.00000
    199      -5.3277      2.00000
    200      -5.1843      2.00000
    201      -5.1765      2.00000
    202      -4.9999      2.00000
    203      -4.9967      2.00000
    204      -4.9350      2.00000
    205      -4.9258      2.00000
    206      -4.9156      2.00000
    207      -4.9054      2.00000
    208      -4.9052      2.00000
    209      -4.8949      2.00000
    210      -4.8499      2.00000
    211      -4.8454      2.00000
    212      -4.8281      2.00000
    213      -4.8238      2.00000
    214      -4.8208      2.00000
    215      -4.8205      2.00000
    216      -4.8161      2.00000
    217      -3.2798      2.00000
    218      -3.1324      2.00000
    219      -3.0790      2.00000
    220      -3.0734      2.00000
    221      -3.0324      2.00000
    222      -3.0206      2.00000
    223      -3.0190      2.00000
    224      -3.0189      2.00000
    225      -3.0034      2.00000
    226      -2.9940      2.00000
    227      -2.9937      2.00000
    228      -2.9802      2.00000
    229      -2.9767      2.00000
    230      -2.9729      2.00000
    231      -2.9653      2.00000
    232      -2.9340      2.00000
    233      -2.9300      2.00000
    234      -2.9278      2.00000
    235      -2.8656      2.00000
    236      -2.8425      2.00000
    237      -2.8170      2.00000
    238      -2.7793      2.00000
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    463       8.9787      0.00000
    464       8.9894      0.00000
    465       9.0251      0.00000
    466       9.0755      0.00000
    467       9.0758      0.00000
    468       9.0896      0.00000
    469       9.1281      0.00000
    470       9.1462      0.00000
    471       9.1468      0.00000
    472       9.1598      0.00000
    473       9.1639      0.00000
    474       9.1766      0.00000
    475       9.2172      0.00000
    476       9.2287      0.00000
    477       9.2319      0.00000
    478       9.2470      0.00000
    479       9.2604      0.00000
    480       9.2783      0.00000
    481       9.3028      0.00000
    482       9.3228      0.00000
    483       9.3245      0.00000
    484       9.3463      0.00000
    485       9.3530      0.00000
    486       9.3551      0.00000
    487       9.3667      0.00000
    488       9.3782      0.00000
    489       9.3909      0.00000
    490       9.4040      0.00000
    491       9.4072      0.00000
    492       9.4146      0.00000
    493       9.4343      0.00000
    494       9.4365      0.00000
    495       9.4422      0.00000
    496       9.4444      0.00000
    497       9.4599      0.00000
    498       9.4638      0.00000
    499       9.4778      0.00000
    500       9.4861      0.00000
    501       9.4928      0.00000
    502       9.4995      0.00000
    503       9.5164      0.00000
    504       9.5479      0.00000
    505       9.5574      0.00000
    506       9.5798      0.00000
    507       9.5854      0.00000
    508       9.6127      0.00000
    509       9.6418      0.00000
    510       9.6516      0.00000
    511       9.6726      0.00000
    512       9.6929      0.00000
    513       9.7095      0.00000
    514       9.7122      0.00000
    515       9.7356      0.00000
    516       9.7520      0.00000
    517       9.7587      0.00000
    518       9.7859      0.00000
    519       9.8095      0.00000
    520       9.8355      0.00000
    521       9.8391      0.00000
    522       9.8672      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
 12.376 -15.074   0.024  -0.065  -0.044  -0.030   0.081   0.055
-15.074  18.381  -0.030   0.082   0.056   0.038  -0.104  -0.070
  0.024  -0.030  -8.567   0.026   0.020  10.309  -0.034  -0.027
 -0.065   0.082   0.026  -8.642  -0.054  -0.034  10.409   0.073
 -0.044   0.056   0.020  -0.054  -8.600  -0.027   0.073  10.353
 -0.030   0.038  10.309  -0.034  -0.027 -12.255   0.046   0.037
  0.081  -0.104  -0.034  10.409   0.073   0.046 -12.390  -0.098
  0.055  -0.070  -0.027   0.073  10.353   0.037  -0.098 -12.314
 total augmentation occupancy for first ion, spin component:           1
  2.916   0.520  -0.089   0.245   0.168  -0.038   0.108   0.074
  0.520   0.138  -0.084   0.229   0.156  -0.021   0.060   0.041
 -0.089  -0.084   2.209  -0.037  -0.044   0.262  -0.036  -0.031
  0.245   0.229  -0.037   2.372   0.112  -0.036   0.374   0.081
  0.168   0.156  -0.044   0.112   2.263  -0.031   0.081   0.308
 -0.038  -0.021   0.262  -0.036  -0.031   0.035  -0.011  -0.009
  0.108   0.060  -0.036   0.374   0.081  -0.011   0.069   0.024
  0.074   0.041  -0.031   0.081   0.308  -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    0.44: real time    0.44
    STRESS:  cpu time    1.33: real time    1.34
    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  3158.96112  3158.96112  3158.96112
  Ewald  -16828.05962-16860.75648-15854.83929    20.51747    35.45246   -49.37658
  Hartree  5623.35567  5606.67873  6058.67374    10.00122    19.22943    -9.52799
  E(xc)   -4053.11182 -4053.26468 -4048.52431     0.06424     0.02615    -0.27138
  Local   -2056.36475 -2013.18288 -3386.29126   -29.45942   -54.64630    41.87054
  n-local -2180.16677 -2181.06239 -2195.69154    -0.04393     0.53235     0.66003
  augment  1163.88174  1164.39884  1164.14511    -0.02614    -0.04302     1.01035
  Kinetic 15124.46759 15134.38251 15057.73024    -0.60437    -0.79584    15.72559
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total     -47.03684   -43.84522   -45.83619     0.44907    -0.24477     0.09056
  in kB     -45.99606   -42.87506   -44.82197     0.43913    -0.23935     0.08856
  external pressure =      -44.56 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
 -----------------------------------------------------------------------------------------------
   0.859E+02 -.141E+01 0.100E+03   -.104E+03 0.112E+02 -.127E+03   0.178E+02 -.978E+01 0.264E+02   0.699E-03 0.172E-03 -.107E-03
   0.843E+02 -.250E+01 0.911E+02   -.999E+02 0.137E+02 -.119E+03   0.156E+02 -.112E+02 0.275E+02   0.574E-03 0.140E-03 0.261E-03
   0.935E+02 0.574E+01 0.112E+03   -.112E+03 0.312E+01 -.139E+03   0.181E+02 -.887E+01 0.268E+02   0.550E-03 0.314E-03 -.946E-03
   -.935E+02 -.576E+01 -.112E+03   0.112E+03 -.309E+01 0.139E+03   -.181E+02 0.886E+01 -.268E+02   -.531E-03 -.308E-03 0.952E-03
   -.843E+02 0.249E+01 -.911E+02   0.999E+02 -.137E+02 0.119E+03   -.156E+02 0.112E+02 -.275E+02   -.589E-03 -.165E-03 -.262E-03
   -.859E+02 0.136E+01 -.100E+03   0.104E+03 -.111E+02 0.127E+03   -.178E+02 0.977E+01 -.264E+02   -.715E-03 -.168E-03 0.137E-03
   -.442E+02 0.735E+02 0.994E+02   0.436E+02 -.926E+02 -.127E+03   0.537E+00 0.191E+02 0.278E+02   0.215E-03 -.685E-03 0.478E-03
   -.401E+02 0.736E+02 0.926E+02   0.383E+02 -.924E+02 -.120E+03   0.175E+01 0.189E+02 0.278E+02   0.180E-03 -.683E-03 0.651E-03
   -.511E+02 0.773E+02 0.111E+03   0.519E+02 -.970E+02 -.138E+03   -.739E+00 0.197E+02 0.271E+02   0.623E-03 -.512E-03 -.800E-04
   0.511E+02 -.773E+02 -.111E+03   -.519E+02 0.970E+02 0.139E+03   0.754E+00 -.197E+02 -.271E+02   -.622E-03 0.540E-03 0.953E-04
   0.401E+02 -.735E+02 -.926E+02   -.384E+02 0.924E+02 0.120E+03   -.174E+01 -.189E+02 -.278E+02   -.145E-03 0.683E-03 -.675E-03
   0.442E+02 -.735E+02 -.994E+02   -.437E+02 0.926E+02 0.127E+03   -.520E+00 -.191E+02 -.278E+02   -.193E-03 0.717E-03 -.404E-03
   -.424E+02 -.771E+02 0.989E+02   0.598E+02 0.862E+02 -.126E+03   -.174E+02 -.917E+01 0.274E+02   -.566E-03 0.335E-03 0.129E-03
   -.434E+02 -.720E+02 0.930E+02   0.608E+02 0.798E+02 -.121E+03   -.174E+02 -.773E+01 0.278E+02   -.298E-03 0.119E-03 0.327E-03
   -.419E+02 -.843E+02 0.112E+03   0.589E+02 0.946E+02 -.139E+03   -.170E+02 -.103E+02 0.270E+02   -.367E-03 0.110E-03 -.677E-03
   0.419E+02 0.844E+02 -.112E+03   -.589E+02 -.947E+02 0.139E+03   0.170E+02 0.103E+02 -.270E+02   0.357E-03 -.124E-03 0.701E-03
   0.434E+02 0.720E+02 -.931E+02   -.608E+02 -.798E+02 0.121E+03   0.174E+02 0.775E+01 -.278E+02   0.272E-03 -.991E-04 -.300E-03
   0.424E+02 0.771E+02 -.990E+02   -.598E+02 -.863E+02 0.126E+03   0.174E+02 0.918E+01 -.274E+02   0.538E-03 -.342E-03 -.670E-04
   -.860E+02 -.143E+01 0.973E+02   0.102E+03 -.910E+01 -.125E+03   -.159E+02 0.105E+02 0.276E+02   0.490E-03 0.136E-03 0.472E-03
   -.104E+03 -.826E+01 0.106E+03   0.122E+03 -.597E+00 -.132E+03   -.181E+02 0.886E+01 0.266E+02   0.914E-03 0.689E-03 0.331E-03
   -.884E+02 -.415E+01 0.106E+03   0.104E+03 -.626E+01 -.134E+03   -.157E+02 0.104E+02 0.274E+02   0.762E-05 -.206E-03 -.292E-03
   0.883E+02 0.413E+01 -.106E+03   -.104E+03 0.629E+01 0.134E+03   0.157E+02 -.104E+02 -.274E+02   -.166E-04 0.183E-03 0.301E-03
   0.104E+03 0.823E+01 -.106E+03   -.122E+03 0.635E+00 0.132E+03   0.181E+02 -.886E+01 -.266E+02   -.912E-03 -.700E-03 -.376E-03
   0.860E+02 0.141E+01 -.973E+02   -.102E+03 0.913E+01 0.125E+03   0.159E+02 -.105E+02 -.276E+02   -.473E-03 -.147E-03 -.477E-03
   0.442E+02 -.770E+02 0.906E+02   -.430E+02 0.968E+02 -.117E+03   -.116E+01 -.198E+02 0.268E+02   0.455E-03 -.217E-03 0.417E-03
   0.592E+02 -.874E+02 0.105E+03   -.605E+02 0.108E+03 -.132E+03   0.131E+01 -.203E+02 0.266E+02   0.646E-03 -.224E-03 -.276E-03
   0.476E+02 -.797E+02 0.108E+03   -.485E+02 0.999E+02 -.135E+03   0.887E+00 -.202E+02 0.268E+02   0.349E-03 -.153E-03 -.287E-03
   -.476E+02 0.797E+02 -.108E+03   0.484E+02 -.998E+02 0.135E+03   -.870E+00 0.202E+02 -.268E+02   -.329E-03 0.182E-03 0.273E-03
   -.591E+02 0.874E+02 -.105E+03   0.604E+02 -.108E+03 0.132E+03   -.129E+01 0.203E+02 -.266E+02   -.606E-03 0.234E-03 0.234E-03
   -.441E+02 0.770E+02 -.905E+02   0.430E+02 -.968E+02 0.117E+03   0.116E+01 0.198E+02 -.268E+02   -.465E-03 0.234E-03 -.425E-03
   0.438E+02 0.763E+02 0.898E+02   -.613E+02 -.853E+02 -.117E+03   0.176E+02 0.902E+01 0.268E+02   0.236E-03 0.178E-03 0.182E-03
   0.454E+02 0.945E+02 0.106E+03   -.621E+02 -.106E+03 -.132E+03   0.168E+02 0.115E+02 0.265E+02   -.325E-05 0.307E-03 -.518E-03
   0.403E+02 0.812E+02 0.108E+03   -.568E+02 -.921E+02 -.135E+03   0.165E+02 0.109E+02 0.269E+02   0.350E-03 0.558E-04 -.541E-03
   -.403E+02 -.812E+02 -.108E+03   0.568E+02 0.921E+02 0.135E+03   -.165E+02 -.109E+02 -.269E+02   -.347E-03 -.378E-04 0.554E-03
   -.454E+02 -.945E+02 -.106E+03   0.621E+02 0.106E+03 0.132E+03   -.168E+02 -.115E+02 -.265E+02   -.230E-04 -.306E-03 0.443E-03
   -.438E+02 -.762E+02 -.897E+02   0.614E+02 0.852E+02 0.116E+03   -.176E+02 -.901E+01 -.268E+02   -.264E-03 -.200E-03 -.219E-03
   -.607E+02 -.283E+02 -.612E+01   0.861E+02 0.482E+02 0.650E+01   -.254E+02 -.198E+02 -.378E+00   -.167E-03 0.668E-04 0.317E-03
   -.644E+02 -.212E+02 -.863E+01   0.902E+02 0.401E+02 0.845E+01   -.258E+02 -.188E+02 0.177E+00   0.210E-04 -.874E-04 0.300E-03
   -.645E+02 -.277E+02 0.397E+01   0.904E+02 0.473E+02 -.335E+01   -.259E+02 -.196E+02 -.620E+00   -.392E-04 -.499E-04 -.455E-03
   0.644E+02 0.276E+02 -.396E+01   -.903E+02 -.471E+02 0.334E+01   0.259E+02 0.196E+02 0.622E+00   0.157E-03 0.164E-03 0.460E-03
   0.644E+02 0.212E+02 0.862E+01   -.901E+02 -.400E+02 -.845E+01   0.258E+02 0.188E+02 -.175E+00   0.709E-04 0.157E-03 -.306E-03
   0.606E+02 0.283E+02 0.611E+01   -.860E+02 -.481E+02 -.649E+01   0.254E+02 0.198E+02 0.377E+00   0.256E-03 0.147E-04 -.302E-03
   0.558E+02 -.449E+02 -.145E+01   -.857E+02 0.570E+02 0.123E+01   0.299E+02 -.121E+02 0.208E+00   0.619E-04 0.294E-03 0.273E-03
   0.514E+02 -.461E+02 -.647E+01   -.806E+02 0.590E+02 0.598E+01   0.292E+02 -.129E+02 0.487E+00   0.115E-03 -.123E-03 0.543E-03
   0.543E+02 -.398E+02 0.985E+01   -.841E+02 0.524E+02 -.984E+01   0.298E+02 -.126E+02 -.149E-01   0.106E-03 -.117E-03 -.281E-03
   -.542E+02 0.397E+02 -.986E+01   0.840E+02 -.523E+02 0.985E+01   -.298E+02 0.126E+02 0.126E-01   -.280E-03 0.169E-03 0.283E-03
   -.513E+02 0.461E+02 0.648E+01   0.805E+02 -.590E+02 -.599E+01   -.292E+02 0.129E+02 -.489E+00   -.200E-03 0.140E-03 -.576E-03
   -.557E+02 0.448E+02 0.145E+01   0.855E+02 -.570E+02 -.124E+01   -.299E+02 0.121E+02 -.206E+00   -.229E-03 -.245E-03 -.263E-03
   0.520E+01 0.660E+02 -.205E+01   -.148E+01 -.981E+02 0.220E+01   -.371E+01 0.321E+02 -.151E+00   0.978E-04 -.234E-04 0.449E-04
   0.125E+02 0.661E+02 -.539E+01   -.909E+01 -.979E+02 0.477E+01   -.343E+01 0.318E+02 0.628E+00   0.112E-04 -.441E-04 0.183E-03
   0.112E+02 0.686E+02 0.111E+02   -.707E+01 -.101E+03 -.112E+02   -.414E+01 0.319E+02 0.185E+00   0.268E-03 0.629E-04 -.911E-03
   -.112E+02 -.685E+02 -.111E+02   0.711E+01 0.100E+03 0.112E+02   0.414E+01 -.319E+02 -.183E+00   -.208E-03 -.232E-03 0.921E-03
   -.125E+02 -.660E+02 0.540E+01   0.912E+01 0.978E+02 -.478E+01   0.342E+01 -.318E+02 -.631E+00   0.793E-05 -.621E-04 -.207E-03
   -.523E+01 -.659E+02 0.203E+01   0.152E+01 0.980E+02 -.218E+01   0.371E+01 -.321E+02 0.150E+00   -.720E-04 -.145E-03 -.134E-04
   -.881E+02 0.141E+02 0.559E+01   0.117E+03 0.396E+00 -.702E+01   -.286E+02 -.145E+02 0.143E+01   -.988E-04 -.483E-03 0.903E-04
   -.885E+02 0.126E+02 -.111E+02   0.117E+03 0.209E+01 0.126E+02   -.287E+02 -.147E+02 -.149E+01   0.308E-04 -.504E-04 0.617E-03
   -.837E+02 0.113E+02 0.158E+02   0.112E+03 0.366E+01 -.172E+02   -.281E+02 -.150E+02 0.141E+01   0.220E-04 -.239E-03 -.704E-04
   0.838E+02 -.113E+02 -.158E+02   -.112E+03 -.366E+01 0.172E+02   0.282E+02 0.150E+02 -.141E+01   -.893E-04 0.197E-03 0.784E-04
   0.885E+02 -.126E+02 0.111E+02   -.117E+03 -.210E+01 -.126E+02   0.287E+02 0.147E+02 0.149E+01   -.587E-04 0.958E-05 -.631E-03
   0.881E+02 -.141E+02 -.560E+01   -.117E+03 -.368E+00 0.704E+01   0.286E+02 0.145E+02 -.144E+01   0.796E-04 0.449E-03 -.764E-04
   0.353E+02 -.742E+02 -.117E+02   -.626E+02 0.906E+02 0.129E+02   0.273E+02 -.164E+02 -.120E+01   0.151E-03 0.580E-04 -.400E-03
   0.339E+02 -.823E+02 -.130E+02   -.610E+02 0.998E+02 0.146E+02   0.270E+02 -.175E+02 -.160E+01   0.188E-04 0.202E-04 -.115E-03
   0.309E+02 -.803E+02 0.823E+01   -.581E+02 0.974E+02 -.865E+01   0.272E+02 -.171E+02 0.428E+00   0.773E-04 0.199E-04 -.813E-03
   -.309E+02 0.803E+02 -.824E+01   0.581E+02 -.974E+02 0.866E+01   -.272E+02 0.171E+02 -.428E+00   -.457E-04 -.231E-04 0.814E-03
   -.340E+02 0.823E+02 0.130E+02   0.610E+02 -.998E+02 -.146E+02   -.270E+02 0.175E+02 0.160E+01   0.326E-04 -.198E-04 0.879E-04
   -.354E+02 0.742E+02 0.117E+02   0.627E+02 -.906E+02 -.129E+02   -.273E+02 0.164E+02 0.120E+01   -.928E-04 -.574E-04 0.419E-03
   0.451E+02 0.666E+02 -.472E+01   -.457E+02 -.985E+02 0.549E+01   0.581E+00 0.318E+02 -.763E+00   0.200E-03 -.353E-04 0.379E-04
   0.541E+02 0.704E+02 -.146E+02   -.557E+02 -.102E+03 0.165E+02   0.162E+01 0.321E+02 -.182E+01   -.234E-04 -.116E-04 0.312E-03
   0.544E+02 0.696E+02 0.876E+01   -.557E+02 -.102E+03 -.914E+01   0.130E+01 0.322E+02 0.379E+00   0.269E-04 -.188E-04 -.385E-03
   -.545E+02 -.696E+02 -.876E+01   0.558E+02 0.102E+03 0.913E+01   -.132E+01 -.322E+02 -.377E+00   -.226E-04 0.651E-04 0.399E-03
   -.541E+02 -.704E+02 0.147E+02   0.557E+02 0.103E+03 -.165E+02   -.164E+01 -.321E+02 0.182E+01   0.190E-05 0.451E-04 -.325E-03
   -.451E+02 -.666E+02 0.473E+01   0.457E+02 0.985E+02 -.549E+01   -.596E+00 -.318E+02 0.764E+00   -.226E-03 0.602E-04 -.390E-04
   0.215E+02 0.154E+01 -.460E+02   -.348E+02 -.261E+01 0.768E+02   0.133E+02 0.108E+01 -.308E+02   0.923E-04 0.783E-04 0.572E-03
   -.517E+00 -.286E+00 -.487E+02   0.542E+00 0.221E+00 0.813E+02   -.233E-01 0.684E-01 -.326E+02   -.952E-04 0.965E-04 0.298E-03
   -.160E+01 -.508E+00 0.359E+02   0.267E+01 0.620E+00 -.682E+02   -.107E+01 -.106E+00 0.323E+02   0.609E-04 0.121E-03 -.456E-03
   0.160E+01 0.513E+00 -.360E+02   -.266E+01 -.624E+00 0.682E+02   0.106E+01 0.105E+00 -.323E+02   -.648E-04 -.118E-03 0.503E-03
   0.508E+00 0.282E+00 0.487E+02   -.536E+00 -.216E+00 -.813E+02   0.272E-01 -.692E-01 0.326E+02   0.105E-03 -.908E-04 -.363E-03
   -.216E+02 -.155E+01 0.460E+02   0.349E+02 0.263E+01 -.768E+02   -.133E+02 -.109E+01 0.307E+02   -.635E-04 -.746E-04 -.585E-03
   0.100E+03 0.502E+02 -.949E+01   -.985E+02 -.504E+02 0.970E+01   -.202E+01 0.220E+00 -.205E+00   -.159E-04 0.826E-04 0.496E-03
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   0.976E+02 -.701E+02 0.248E+02   -.975E+02 0.679E+02 -.246E+02   -.246E-01 0.215E+01 -.168E+00   0.284E-03 -.252E-03 -.639E-03
   0.886E+02 -.686E+02 0.106E+02   -.881E+02 0.665E+02 -.105E+02   -.508E+00 0.208E+01 -.839E-01   -.507E-05 0.298E-04 -.323E-04
   -.864E+01 -.111E+03 -.823E+01   0.721E+01 0.109E+03 0.866E+01   0.142E+01 0.153E+01 -.435E+00   -.990E-04 -.885E-04 0.335E-03
   -.111E+02 -.122E+03 -.251E+02   0.926E+01 0.121E+03 0.249E+02   0.184E+01 0.114E+01 0.156E+00   0.259E-03 0.492E-03 0.371E-03
   -.124E+02 -.116E+03 0.180E+02   0.108E+02 0.115E+03 -.178E+02   0.157E+01 0.135E+01 -.156E+00   0.290E-03 -.325E-04 -.114E-02
   0.124E+02 0.116E+03 -.180E+02   -.109E+02 -.115E+03 0.179E+02   -.156E+01 -.134E+01 0.157E+00   -.217E-03 0.218E-04 0.117E-02
   0.111E+02 0.122E+03 0.251E+02   -.929E+01 -.121E+03 -.249E+02   -.184E+01 -.114E+01 -.158E+00   -.201E-03 -.465E-03 -.438E-03
   0.867E+01 0.111E+03 0.822E+01   -.724E+01 -.109E+03 -.865E+01   -.141E+01 -.152E+01 0.436E+00   0.177E-03 0.975E-04 -.294E-03
   -.775E+00 -.406E+01 -.684E+02   0.748E+00 0.404E+01 0.684E+02   0.228E-01 0.269E-01 -.559E-01   0.954E-03 0.615E-03 0.765E-03
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   -.590E+01 -.644E+01 -.495E+02   0.577E+01 0.644E+01 0.497E+02   0.145E+00 0.243E-02 -.209E+00   0.694E-03 0.661E-03 0.239E-03
   -.202E+01 0.158E+01 0.307E+02   0.199E+01 -.151E+01 -.312E+02   0.419E-01 -.820E-01 0.485E+00   -.616E-03 -.555E-03 0.959E-03
   0.770E+00 0.405E+01 0.683E+02   -.744E+00 -.403E+01 -.684E+02   -.222E-01 -.260E-01 0.574E-01   -.946E-03 -.601E-03 -.745E-03
   0.590E+01 0.646E+01 0.495E+02   -.576E+01 -.646E+01 -.497E+02   -.144E+00 -.317E-02 0.212E+00   -.709E-03 -.672E-03 -.138E-03
   -.803E+01 -.610E+01 -.578E+02   0.781E+01 0.597E+01 0.582E+02   0.210E+00 0.135E+00 -.355E+00   -.114E-03 -.323E-03 0.351E-03
   0.196E+01 0.292E+00 -.494E+02   -.192E+01 -.289E+00 0.493E+02   -.379E-01 -.901E-02 0.367E-01   0.691E-03 0.345E-03 -.102E-03
   0.250E+01 0.500E+00 -.439E+02   -.247E+01 -.621E+00 0.441E+02   -.332E-01 0.122E+00 -.155E+00   0.239E-03 0.388E-03 -.668E-03
   -.250E+01 -.504E+00 0.440E+02   0.248E+01 0.624E+00 -.441E+02   0.338E-01 -.121E+00 0.151E+00   -.257E-03 -.395E-03 0.629E-03
   -.192E+01 -.260E+00 0.494E+02   0.189E+01 0.258E+00 -.493E+02   0.366E-01 0.788E-02 -.389E-01   -.702E-03 -.361E-03 0.840E-05
   0.804E+01 0.610E+01 0.579E+02   -.782E+01 -.597E+01 -.582E+02   -.211E+00 -.135E+00 0.352E+00   0.124E-03 0.324E-03 -.390E-03
   0.782E+01 0.395E+02 0.383E+00   -.870E+01 -.389E+02 -.280E+00   0.894E+00 -.550E+00 -.104E+00   0.997E-04 0.291E-04 0.245E-04
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   0.106E+02 0.401E+02 0.914E+01   -.117E+02 -.394E+02 -.902E+01   0.114E+01 -.617E+00 -.146E+00   0.569E-04 -.481E-04 -.318E-03
   -.106E+02 -.402E+02 -.914E+01   0.117E+02 0.396E+02 0.903E+01   -.114E+01 0.656E+00 0.146E+00   -.436E-04 0.521E-04 0.322E-03
   -.882E+01 -.404E+02 0.707E+01   0.989E+01 0.395E+02 -.692E+01   -.104E+01 0.851E+00 -.147E+00   0.312E-04 -.949E-04 -.210E-03
   -.780E+01 -.397E+02 -.400E+00   0.868E+01 0.391E+02 0.296E+00   -.897E+00 0.588E+00 0.109E+00   -.997E-04 -.414E-04 -.101E-04
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   -.395E+02 -.116E+02 -.737E+01   0.393E+02 0.102E+02 0.721E+01   0.169E+00 0.139E+01 0.151E+00   0.635E-04 -.320E-05 0.379E-03
   -.415E+02 -.134E+02 0.832E+01   0.414E+02 0.122E+02 -.826E+01   0.620E-01 0.119E+01 -.601E-01   0.509E-04 -.366E-04 -.363E-03
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   0.380E+02 0.105E+02 0.532E+01   -.380E+02 -.919E+01 -.519E+01   -.130E-01 -.130E+01 -.155E+00   -.515E-04 -.199E-04 -.188E-03
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   0.306E+02 -.279E+02 -.780E+01   -.293E+02 0.284E+02 0.764E+01   -.132E+01 -.551E+00 0.169E+00   -.117E-03 0.495E-04 0.112E-03
   0.314E+02 -.296E+02 0.917E+01   -.303E+02 0.301E+02 -.906E+01   -.103E+01 -.484E+00 -.120E+00   -.187E-03 0.632E-05 -.415E-03
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   -.307E+02 0.279E+02 0.781E+01   0.294E+02 -.285E+02 -.765E+01   0.135E+01 0.545E+00 -.170E+00   0.992E-04 -.358E-04 -.131E-03
   -.300E+02 0.296E+02 0.373E+01   0.288E+02 -.303E+02 -.362E+01   0.118E+01 0.588E+00 -.122E+00   0.158E-03 0.407E-04 -.339E-04
   -.156E+01 -.482E-01 0.721E+02   0.181E+01 0.669E-01 -.799E+02   -.248E+00 -.161E-01 0.783E+01   -.487E-05 -.819E-05 0.843E-04
   0.160E+00 0.137E+00 -.706E+02   -.162E+00 -.146E+00 0.785E+02   -.204E-02 0.117E-01 -.789E+01   0.743E-05 -.232E-05 -.107E-03
   0.216E+02 0.120E+01 -.650E+02   -.248E+02 -.146E+01 0.722E+02   0.318E+01 0.263E+00 -.714E+01   -.284E-04 -.902E-05 -.925E-05
   -.215E+02 -.119E+01 0.650E+02   0.247E+02 0.146E+01 -.722E+02   -.316E+01 -.261E+00 0.714E+01   0.294E-04 0.976E-05 0.118E-04
   -.168E+00 -.135E+00 0.706E+02   0.171E+00 0.144E+00 -.785E+02   0.113E-02 -.114E-01 0.789E+01   -.651E-05 0.303E-05 0.996E-04
   0.156E+01 0.494E-01 -.721E+02   -.181E+01 -.680E-01 0.799E+02   0.249E+00 0.161E-01 -.782E+01   0.537E-05 0.843E-05 -.756E-04
 -----------------------------------------------------------------------------------------------
   -.661E-02 -.279E-01 0.272E-01   -.427E-12 0.327E-12 -.995E-13   0.710E-02 0.270E-01 -.263E-01   0.109E-04 0.190E-05 -.167E-04
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      2.80930      0.68469      0.50729         0.006074     -0.000235      0.010611
      2.94258      0.74457      7.36238         0.006433     -0.002065      0.016060
      2.80098      0.66056     14.33044        -0.007967     -0.004454     -0.002320
      1.97644      7.61182      6.40418         0.009079      0.001327      0.005440
      1.83491      7.52790     13.37216        -0.005388     -0.001302     -0.013528
      1.96840      7.58775     20.22712        -0.005224     -0.002692     -0.008451
      7.49712      2.16049      0.45247        -0.001342      0.002868      0.017603
      7.43851      2.18490      7.36278         0.000438      0.000023      0.005964
      7.54638      2.13457     14.30791         0.002625     -0.003159     -0.000064
     -2.76882      6.13782      6.42659        -0.000736      0.008003      0.005049
     -2.66108      6.08753     13.37181         0.002272      0.001190     -0.005257
     -2.71967      6.11190     20.28199         0.003962      0.002552     -0.011318
      3.95562      5.40012      0.44672        -0.025625     -0.008717      0.003815
      3.94965      5.34402      7.35705        -0.000223      0.001554     -0.013826
      3.94612      5.44723     14.29470        -0.008706      0.002270     -0.008348
      0.83147      2.82522      6.43982         0.004416     -0.002064      0.012131
      0.82795      2.92835     13.37745        -0.004875     -0.001235      0.019127
      0.82186      2.87227     20.28774         0.019722      0.008164      0.003383
      1.85501      7.54796      3.90148         0.017852     -0.019501     -0.024755
      1.96720      7.61046     10.87590        -0.012101      0.000194      0.002660
      1.84645      7.54243     17.72499         0.003449     -0.005423      0.003204
      2.93095      0.73001      3.00946        -0.001810      0.000166     -0.007653
      2.81022      0.66188      9.85864         0.013053     -0.001943     -0.004438
      2.92270      0.72453     16.83328        -0.017134      0.015450      0.021107
     -2.69052      6.12585      3.92738         0.006425     -0.003609      0.016994
     -2.79340      6.17878     10.87411        -0.002246      0.012739     -0.007924
     -2.78284      6.18381     17.77632        -0.003843      0.004539      0.017866
      7.56029      2.08869      2.95827         0.006296      0.000484     -0.023002
      7.57079      2.09367      9.86047         0.004846     -0.011201      0.006981
      7.46831      2.14652     16.80718        -0.004843      0.006726     -0.020020
      0.82804      2.88339      3.94046         0.005493     -0.000107     -0.008598
      0.82963      2.74439     10.88335         0.002169     -0.003761     -0.007378
      0.83519      2.77315     17.78672         0.020759      0.004413     -0.001935
      3.94234      5.49918      2.94785        -0.024034     -0.003630      0.000347
      3.94794      5.52801      9.85130        -0.006668      0.002582      0.002229
      3.94960      5.38896     16.79417        -0.011302     -0.000446      0.002117
     -0.85237      4.03201      1.73909        -0.007782      0.011575      0.002736
     -0.83991      4.02316      8.63574         0.001230      0.004815     -0.000941
     -0.84835      4.03786     15.57805        -0.003334     -0.000603     -0.000657
      5.62586      4.23442      5.15646         0.017412      0.013090      0.001046
      5.61730      4.24922     12.09875         0.010372      0.003992      0.001363
      5.62975      4.24037     18.99542         0.022373      0.001064     -0.002778
      1.70642      5.50956      1.69941        -0.003848      0.014750     -0.006228
      1.71198      5.53947      8.61708         0.002585      0.003069     -0.003584
      1.70722      5.50829     15.54405         0.005784      0.002612     -0.001914
      3.07056      2.76395      5.19055        -0.027283      0.005926      0.001937
      3.06567      2.73299     12.11753        -0.015682      0.001222      0.002955
      3.07132      2.76286     19.03517        -0.018552     -0.006912      0.006460
     -0.87809      6.98661      1.73742         0.000865     -0.015619      0.004656
     -0.87272      6.98551      8.61640         0.003474     -0.006328      0.013665
     -0.85568      6.99512     15.56502         0.000625     -0.014053     -0.009224
      5.63322      1.27756      5.16953         0.003108     -0.007587      0.009661
      5.65023      1.28708     12.11821        -0.000793     -0.008069     -0.014601
      5.65565      1.28606     18.99703         0.003272     -0.007432     -0.004217
      5.02920      1.01376      1.66587        -0.019972     -0.018735      0.000164
      5.03409      1.01597      8.71153         0.013468      0.006260     -0.007132
      5.01203      1.04194     15.49241        -0.012377     -0.018140      0.003538
     -0.23439      7.23058      5.24209         0.004112      0.010504     -0.003482
     -0.25655      7.25657     12.02306        -0.018713     -0.011733      0.006837
     -0.25163      7.25873     19.06886         0.015927      0.012615     -0.000614
      6.14568      3.80588      1.77703         0.013268      0.010809     -0.006051
      6.15169      3.84682      8.72089         0.012758      0.000247      0.004270
      6.14531      3.84142     15.52560         0.005104      0.007755      0.008808
     -1.36770      4.43101      5.20902         0.000646     -0.007863     -0.008525
     -1.37424      4.42567     12.01371        -0.004679     -0.002057     -0.004867
     -1.36827      4.46664     18.95746        -0.004654     -0.011346      0.005679
      3.17466      3.41179      1.75770         0.017973     -0.014604      0.000595
      3.14395      3.40996      8.72612         0.000716      0.009950      0.001228
      3.15157      3.39093     15.51780         0.006455      0.001151     -0.001126
      1.62596      4.88138      5.21662        -0.008440      0.007597      0.001471
      1.63354      4.86240     12.00838        -0.003736     -0.004672     -0.000975
      1.60274      4.86059     18.97689        -0.021450      0.020625     -0.000919
      0.05498      0.00254      1.60547        -0.016739      0.008447      0.028196
      0.00257      0.00182      8.26604         0.001701      0.003469     -0.007710
     -4.79178      8.26715     15.79608         0.002442      0.006564      0.027712
      0.01716      0.00527      4.93841        -0.002619     -0.006884     -0.020254
     -4.77730      8.27061     12.46862        -0.001310     -0.003202      0.001274
     -0.05383     -0.00258     19.12925         0.020636     -0.007948     -0.036381
      1.20898      2.13644      1.77836        -0.017594     -0.005446      0.001315
      1.18786      2.04315      8.65143         0.001228     -0.003208      0.002005
      1.18615      2.07118     15.54945        -0.013502      0.000222      0.011546
      3.59133      6.20127      5.18513         0.015500     -0.001836     -0.011864
      3.58958      6.22931     12.08310         0.001016      0.001930     -0.001762
      3.56846      6.13570     18.95613         0.020361      0.003276     -0.001120
      7.18804     -0.00954      1.72158         0.004364      0.006505     -0.005657
      7.19524      0.00128      8.64401        -0.005023      0.003314     -0.004497
      7.14203      0.00249     15.53419        -0.001292      0.010460      0.005997
      2.41156     -0.00250      5.20031         0.001922     -0.007036     -0.006486
     -2.41773      8.27117     12.09051         0.004603     -0.001432      0.005138
      2.36537      0.00949     19.01318        -0.003838     -0.003241      0.005110
     -3.55853      6.15245      1.76450        -0.016038     -0.005174     -0.009897
      5.95387      6.22569      8.64588         0.006121      0.002533     -0.003113
     -3.58019      6.20479     15.53864        -0.006655     -0.002007      0.008470
     -1.19439      2.06772      5.19589         0.003663      0.000561     -0.008436
     -1.17631      2.04683     12.08867        -0.008324     -0.004225      0.003817
     -1.21610      2.12015     18.97005         0.012553      0.003819      0.009419
     -0.00466      5.49472      6.92793        -0.002990      0.002751     -0.009052
     -0.00315      5.50568     13.81233        -0.002683      0.003117     -0.001803
     -0.02497      5.49850      0.01054         0.008429     -0.002446     -0.004228
      4.78073      2.76679      6.92223         0.002700     -0.003122      0.000775
      4.78225      2.77773     13.80661         0.003028     -0.002792      0.009358
      4.80248      2.77393     20.72413        -0.008567      0.002582      0.002154
      4.75963      2.70744      3.47301        -0.009590      0.005162     -0.015186
      4.77762      2.74859     10.40387        -0.004545     -0.005131     -0.000219
      4.76853      2.74104     17.27349        -0.005558      0.001253      0.007431
      0.00899      5.53135      3.46105         0.005158     -0.001213     -0.006449
     -0.00006      5.52392     10.33068         0.004450      0.005305      0.000869
      0.01790      5.56506     17.26150         0.009420     -0.005514      0.016061
      3.66785      0.24611      1.72731         0.016003      0.042570     -0.001629
      3.67681      0.24695      8.63720        -0.028767      0.008951     -0.002678
      3.66444      0.25082     15.55433         0.035497      0.023408     -0.031271
      1.11307      8.02128      5.18029        -0.033290      0.010941      0.031474
      1.10069      8.02526     12.09735         0.029301      0.014056      0.002552
      1.10972      8.02592     19.00714        -0.018898     -0.007344      0.005196
      7.50849      3.04096      1.73146        -0.015670     -0.026293      0.024875
      7.49853      3.05798      8.64522        -0.017182      0.001821     -0.009056
      7.49998      3.06304     15.55292        -0.004406     -0.006066      0.000834
     -2.72212      5.20958      5.18169        -0.017014     -0.013090     -0.004380
     -2.72079      5.21456     12.08935        -0.005729     -0.010340      0.008854
     -2.73073      5.23177     19.00303        -0.009898      0.004628     -0.024461
      3.16111      4.97410      1.71168         0.035796      0.020148      0.007111
      3.15513      4.97005      8.63749        -0.000052     -0.015744      0.011172
      3.15209      4.95293     15.53542         0.011834     -0.007651     -0.010754
      1.62517      3.31962      5.19910         0.019870     -0.007748      0.012658
      1.62213      3.30245     12.09709         0.023924      0.007867     -0.011158
      1.61600      3.29845     19.02293        -0.001613     -0.033008     -0.012097
      0.04873      0.00745      3.95836         0.001380      0.002612      0.023892
     -4.77702      8.26895     13.44677        -0.004558      0.002361     -0.001394
      9.10481     -0.03502     20.02329        -0.015501     -0.002342      0.027107
      0.44703      0.03480      0.71056         0.011840      0.002117     -0.018976
      0.00240      0.00343      7.28776         0.004373     -0.002279      0.007450
     -4.82349      8.26498     16.77628        -0.001195     -0.002559     -0.030958
 -----------------------------------------------------------------------------------
    total drift:                                0.000502     -0.000842      0.000889


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -934.63051521 eV

  energy  without entropy=     -934.63051521  energy(sigma->0) =     -934.63051521
 
 d Force =-0.7669060E-04[-0.626E-03, 0.473E-03]  d Energy =-0.5540771E-04-0.213E-04
 d Force =-0.9691983E-01[-0.923E-01,-0.102E+00]  d Ewald  =-0.9691825E-01-0.159E-05


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.04: real time    0.04


--------------------------------------------------------------------------------------------------------


 stress matrix after NEB project (eV)
    -47.03684      0.44907      0.09056
      0.44907    -43.84522     -0.24477
      0.09056     -0.24477    -45.83619
  FORCES: max atom, RMS     0.052781    0.019408
  FORCE total and by dimension    0.222979    0.042570
  Stress total and by dimension   78.970648   47.036838


--------------------------------------------------------------------------------------------------------


    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   :      61332.12 KBytes
  max/ min on nodes  :       5748.30       4788.53

    ORTHCH:  cpu time    0.24: real time    0.25
     LOOP+:  cpu time   14.39: real time   14.47


----------------------------------------- Iteration   78(   1)  ---------------------------------------


    POTLOK:  cpu time    0.03: real time    0.03
    SETDIJ:  cpu time    0.01: real time    0.01
     EDDAV:  cpu time    1.74: real time    1.75
       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    1.83: real time    1.83

 eigenvalue-minimisations  :  4176
 total energy-change (2. order) : 0.1719916E-02  (-0.8959793E-01)
 number of electron     863.9999986 magnetization 
 augmentation part      122.8596559 magnetization 

 Broyden mixing:
  rms(total) = 0.17754E-01    rms(broyden)= 0.17650E-01
  rms(prec ) = 0.18131E-01
  weight for this iteration     100.00

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      3158.96111844
  Ewald energy   TEWEN  =    -49543.24070815
  -Hartree energ DENC   =    -17288.59473846
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      3631.57663976
  PAW double counting   =    101735.48344208  -101731.72622697
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -8039.77460581
  atomic energy  EATOM  =     67142.68628395
  ---------------------------------------------------
  free energy    TOTEN  =      -934.62879517 eV

  energy without entropy =     -934.62879517  energy(sigma->0) =     -934.62879517


--------------------------------------------------------------------------------------------------------




----------------------------------------- Iteration   78(   2)  ---------------------------------------


    POTLOK:  cpu time    0.03: real time    0.03
    SETDIJ:  cpu time    0.01: real time    0.01
    EDDIAG:  cpu time    0.34: real time    0.34
  RMM-DIIS:  cpu time    0.72: real time    0.73
    ORTHCH:  cpu time    0.12: real time    0.12
       DOS:  cpu time    0.00: real time    0.00
    CHARGE:  cpu time    0.05: real time    0.04
    MIXING:  cpu time    0.00: real time    0.00
    --------------------------------------------
      LOOP:  cpu time    1.27: real time    1.28

 eigenvalue-minimisations  :  4176
 total energy-change (2. order) :-0.2074156E-02  (-0.2329143E-02)
 number of electron     863.9999986 magnetization 
 augmentation part      122.8597055 magnetization 

 Broyden mixing:
  rms(total) = 0.76949E-02    rms(broyden)= 0.76636E-02
  rms(prec ) = 0.80762E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.9357
  0.9357

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      3158.96111844
  Ewald energy   TEWEN  =    -49543.24070815
  -Hartree energ DENC   =    -17288.58505240
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      3631.57642068
  PAW double counting   =    101739.69976736  -101735.94357400
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -8039.78512520
  atomic energy  EATOM  =     67142.68628395
  ---------------------------------------------------
  free energy    TOTEN  =      -934.63086932 eV

  energy without entropy =     -934.63086932  energy(sigma->0) =     -934.63086932


--------------------------------------------------------------------------------------------------------




----------------------------------------- Iteration   78(   3)  ---------------------------------------


    POTLOK:  cpu time    0.03: real time    0.03
    SETDIJ:  cpu time    0.01: real time    0.01
    EDDIAG:  cpu time    0.34: real time    0.34
  RMM-DIIS:  cpu time    0.88: real time    0.88
    ORTHCH:  cpu time    0.12: real time    0.12
       DOS:  cpu time    0.00: real time    0.00
    CHARGE:  cpu time    0.04: real time    0.04
    MIXING:  cpu time    0.00: real time    0.00
    --------------------------------------------
      LOOP:  cpu time    1.42: real time    1.43

 eigenvalue-minimisations  :  5015
 total energy-change (2. order) : 0.1401103E-03  (-0.7211882E-04)
 number of electron     863.9999986 magnetization 
 augmentation part      122.8596827 magnetization 

 Broyden mixing:
  rms(total) = 0.49690E-02    rms(broyden)= 0.49650E-02
  rms(prec ) = 0.52414E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.6691
  1.0495  2.2886

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      3158.96111844
  Ewald energy   TEWEN  =    -49543.24070815
  -Hartree energ DENC   =    -17288.60000523
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      3631.57748919
  PAW double counting   =    101740.25701509  -101736.50155564
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -8039.77036686
  atomic energy  EATOM  =     67142.68628395
  ---------------------------------------------------
  free energy    TOTEN  =      -934.63072921 eV

  energy without entropy =     -934.63072921  energy(sigma->0) =     -934.63072921


--------------------------------------------------------------------------------------------------------




----------------------------------------- Iteration   78(   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    0.76: 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  :  4331
 total energy-change (2. order) : 0.3994232E-04  (-0.4036814E-04)
 number of electron     863.9999986 magnetization 
 augmentation part      122.8596415 magnetization 

 Broyden mixing:
  rms(total) = 0.16495E-02    rms(broyden)= 0.16475E-02
  rms(prec ) = 0.17461E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.3236
  2.2349  0.9363  0.7996

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      3158.96111844
  Ewald energy   TEWEN  =    -49543.24070815
  -Hartree energ DENC   =    -17288.60846864
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      3631.57816490
  PAW double counting   =    101741.05656415  -101737.30195550
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -8039.76168842
  atomic energy  EATOM  =     67142.68628395
  ---------------------------------------------------
  free energy    TOTEN  =      -934.63068927 eV

  energy without entropy =     -934.63068927  energy(sigma->0) =     -934.63068927


--------------------------------------------------------------------------------------------------------




----------------------------------------- Iteration   78(   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    1.08: real time    1.08
    ORTHCH:  cpu time    0.12: real time    0.12
       DOS:  cpu time    0.00: real time    0.00
    CHARGE:  cpu time    0.05: real time    0.05
    MIXING:  cpu time    0.00: real time    0.00
    --------------------------------------------
      LOOP:  cpu time    1.62: real time    1.63

 eigenvalue-minimisations  :  6172
 total energy-change (2. order) : 0.8220974E-05  (-0.2639359E-05)
 number of electron     863.9999986 magnetization 
 augmentation part      122.8596514 magnetization 

 Broyden mixing:
  rms(total) = 0.94689E-03    rms(broyden)= 0.94675E-03
  rms(prec ) = 0.99683E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.4170
  2.2186  0.8833  1.2830  1.2830

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      3158.96111844
  Ewald energy   TEWEN  =    -49543.24070815
  -Hartree energ DENC   =    -17288.60405177
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      3631.57787657
  PAW double counting   =    101741.11392907  -101737.35912907
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -8039.76600008
  atomic energy  EATOM  =     67142.68628395
  ---------------------------------------------------
  free energy    TOTEN  =      -934.63068105 eV

  energy without entropy =     -934.63068105  energy(sigma->0) =     -934.63068105


--------------------------------------------------------------------------------------------------------




----------------------------------------- Iteration   78(   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    0.93: real time    0.93
    ORTHCH:  cpu time    0.12: real time    0.12
       DOS:  cpu time    0.00: real time    0.00
    CHARGE:  cpu time    0.04: real time    0.05
    MIXING:  cpu time    0.00: real time    0.00
    --------------------------------------------
      LOOP:  cpu time    1.47: real time    1.48

 eigenvalue-minimisations  :  5282
 total energy-change (2. order) :-0.1029111E-06  (-0.2541683E-05)
 number of electron     863.9999986 magnetization 
 augmentation part      122.8596328 magnetization 

 Broyden mixing:
  rms(total) = 0.44831E-03    rms(broyden)= 0.44766E-03
  rms(prec ) = 0.47832E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.3989
  2.4405  1.0246  1.0246  1.2523  1.2523

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      3158.96111844
  Ewald energy   TEWEN  =    -49543.24070815
  -Hartree energ DENC   =    -17288.60019962
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      3631.57763950
  PAW double counting   =    101741.24595763  -101737.49084710
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -8039.76992579
  atomic energy  EATOM  =     67142.68628395
  ---------------------------------------------------
  free energy    TOTEN  =      -934.63068115 eV

  energy without entropy =     -934.63068115  energy(sigma->0) =     -934.63068115


--------------------------------------------------------------------------------------------------------




----------------------------------------- Iteration   78(   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    0.83: 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    1.32: real time    1.33

 eigenvalue-minimisations  :  4487
 total energy-change (2. order) : 0.4323374E-07  (-0.7331365E-06)
 number of electron     863.9999986 magnetization 
 augmentation part      122.8596328 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      3158.96111844
  Ewald energy   TEWEN  =    -49543.24070815
  -Hartree energ DENC   =    -17288.60108686
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      3631.57770273
  PAW double counting   =    101741.23212281  -101737.47702718
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -8039.76908684
  atomic energy  EATOM  =     67142.68628395
  ---------------------------------------------------
  free energy    TOTEN  =      -934.63068111 eV

  energy without entropy =     -934.63068111  energy(sigma->0) =     -934.63068111


--------------------------------------------------------------------------------------------------------




 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 -71.5073       2 -71.4711       3 -71.4833       4 -71.4839       5 -71.4715
       6 -71.5079       7 -71.5054       8 -71.4675       9 -71.4873      10 -71.4884
      11 -71.4678      12 -71.5060      13 -71.4883      14 -71.4623      15 -71.5079
      16 -71.5085      17 -71.4628      18 -71.4895      19 -71.4738      20 -71.4926
      21 -71.5036      22 -71.5028      23 -71.4921      24 -71.4729      25 -71.4919
      26 -71.4937      27 -71.5301      28 -71.5293      29 -71.4936      30 -71.4911
      31 -71.5073      32 -71.4886      33 -71.5044      34 -71.5040      35 -71.4881
      36 -71.5065      37 -71.7508      38 -71.7395      39 -71.6923      40 -71.6909
      41 -71.7381      42 -71.7487      43 -71.7296      44 -71.7353      45 -71.7088
      46 -71.7070      47 -71.7338      48 -71.7275      49 -71.7115      50 -71.7344
      51 -71.7102      52 -71.7085      53 -71.7330      54 -71.7092      55 -71.6922
      56 -71.7000      57 -71.6936      58 -71.6952      59 -71.7008      60 -71.6930
      61 -71.7489      62 -71.6975      63 -71.6929      64 -71.6939      65 -71.6985
      66 -71.7496      67 -71.7313      68 -71.6942      69 -71.6969      70 -71.6982
      71 -71.6947      72 -71.7323      73 -71.3047      74 -71.0930      75 -71.1472
      76 -71.1475      77 -71.0928      78 -71.3052      79 -44.6517      80 -44.5926
      81 -44.6211      82 -44.6212      83 -44.5923      84 -44.6516      85 -44.7032
      86 -44.6048      87 -44.6088      88 -44.6090      89 -44.6048      90 -44.7034
      91 -44.6078      92 -44.5912      93 -44.6323      94 -44.6324      95 -44.5910
      96 -44.6075      97 -44.7958      98 -44.9547      99 -44.8756     100 -44.9534
     101 -44.7943     102 -44.8741     103 -44.8318     104 -44.8696     105 -44.9005
     106 -44.9024     107 -44.8708     108 -44.8332     109 -86.5558     110 -86.5458
     111 -86.5364     112 -86.5367     113 -86.5458     114 -86.5559     115 -86.5791
     116 -86.5455     117 -86.5361     118 -86.5365     119 -86.5456     120 -86.5790
     121 -86.5595     122 -86.5433     123 -86.5477     124 -86.5479     125 -86.5431
     126 -86.5597     127 -35.7915     128 -35.7695     129 -36.1974     130 -36.1953
     131 -35.7690     132 -35.7902
 
 
 
 E-fermi :   2.0528     XC(G=0): -10.0062     alpha+bet :-11.5698


 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -36.0615      2.00000
      2     -36.0601      2.00000
      3     -36.0171      2.00000
      4     -36.0152      2.00000
      5     -35.9921      2.00000
      6     -35.9909      2.00000
      7     -35.9907      2.00000
      8     -35.9892      2.00000
      9     -35.9511      2.00000
     10     -35.9498      2.00000
     11     -35.9182      2.00000
     12     -35.9166      2.00000
     13     -35.8223      2.00000
     14     -35.8221      2.00000
     15     -35.7798      2.00000
     16     -35.7797      2.00000
     17     -35.7552      2.00000
     18     -35.7551      2.00000
     19     -35.7442      2.00000
     20     -35.7441      2.00000
     21     -35.7378      2.00000
     22     -35.7375      2.00000
     23     -35.7337      2.00000
     24     -35.7335      2.00000
     25     -35.7280      2.00000
     26     -35.7273      2.00000
     27     -35.7168      2.00000
     28     -35.7162      2.00000
     29     -35.7146      2.00000
     30     -35.7134      2.00000
     31     -18.3179      2.00000
     32     -18.2995      2.00000
     33     -18.2960      2.00000
     34     -18.2801      2.00000
     35     -18.2695      2.00000
     36     -18.2581      2.00000
     37     -18.2579      2.00000
     38     -18.2468      2.00000
     39     -18.2463      2.00000
     40     -18.2245      2.00000
     41     -18.2203      2.00000
     42     -18.1716      2.00000
     43     -18.1666      2.00000
     44     -18.1573      2.00000
     45     -18.1509      2.00000
     46     -18.1504      2.00000
     47     -18.0735      2.00000
     48     -18.0634      2.00000
     49     -17.5647      2.00000
     50     -17.4512      2.00000
     51     -17.4447      2.00000
     52     -17.2994      2.00000
     53     -17.2904      2.00000
     54     -17.2764      2.00000
     55     -17.2444      2.00000
     56     -17.2423      2.00000
     57     -17.2351      2.00000
     58     -17.2342      2.00000
     59     -17.2303      2.00000
     60     -17.2291      2.00000
     61     -17.2090      2.00000
     62     -17.1832      2.00000
     63     -17.1826      2.00000
     64     -17.1799      2.00000
     65     -17.1797      2.00000
     66     -17.1736      2.00000
     67     -17.1597      2.00000
     68     -17.1484      2.00000
     69     -17.1314      2.00000
     70     -17.1135      2.00000
     71     -17.1075      2.00000
     72     -17.1025      2.00000
     73     -17.0874      2.00000
     74     -17.0842      2.00000
     75     -17.0807      2.00000
     76     -17.0805      2.00000
     77     -17.0784      2.00000
     78     -17.0732      2.00000
     79     -17.0720      2.00000
     80     -17.0550      2.00000
     81     -17.0513      2.00000
     82     -17.0453      2.00000
     83     -17.0444      2.00000
     84     -17.0389      2.00000
     85     -17.0360      2.00000
     86     -17.0283      2.00000
     87     -17.0260      2.00000
     88     -17.0039      2.00000
     89     -16.9927      2.00000
     90     -16.9619      2.00000
     91     -16.9604      2.00000
     92     -16.9505      2.00000
     93     -16.9341      2.00000
     94     -16.9273      2.00000
     95     -16.9189      2.00000
     96     -16.9185      2.00000
     97     -16.9069      2.00000
     98     -16.8974      2.00000
     99     -16.8938      2.00000
    100     -16.8882      2.00000
    101     -16.8881      2.00000
    102     -16.8833      2.00000
    103     -16.8797      2.00000
    104     -16.8777      2.00000
    105     -16.8739      2.00000
    106     -16.8683      2.00000
    107     -16.8638      2.00000
    108     -16.8620      2.00000
    109     -16.8566      2.00000
    110     -16.8520      2.00000
    111     -16.8503      2.00000
    112     -16.8467      2.00000
    113     -16.8445      2.00000
    114     -16.8418      2.00000
    115     -16.8350      2.00000
    116     -16.8055      2.00000
    117     -16.8042      2.00000
    118     -16.7918      2.00000
    119     -16.7823      2.00000
    120     -16.7785      2.00000
    121     -16.7723      2.00000
    122     -16.7346      2.00000
    123     -16.7270      2.00000
    124     -16.6990      2.00000
    125     -16.6950      2.00000
    126     -16.6937      2.00000
    127     -16.6872      2.00000
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    346       0.1644      2.00000
    347       0.1723      2.00000
    348       0.1860      2.00000
    349       0.2066      2.00000
    350       0.2192      2.00000
    351       0.2259      2.00000
    352       0.2338      2.00000
    353       0.2729      2.00000
    354       0.3085      2.00000
    355       0.3129      2.00000
    356       0.3365      2.00000
    357       0.3368      2.00000
    358       0.4203      2.00000
    359       0.4340      2.00000
    360       0.4556      2.00000
    361       0.4757      2.00000
    362       0.4954      2.00000
    363       0.5034      2.00000
    364       0.5087      2.00000
    365       0.5177      2.00000
    366       0.5619      2.00000
    367       0.8393      2.00000
    368       0.8814      2.00000
    369       0.9169      2.00000
    370       0.9270      2.00000
    371       0.9370      2.00000
    372       0.9604      2.00000
    373       0.9950      2.00000
    374       1.0405      2.00000
    375       1.0639      2.00000
    376       1.0664      2.00000
    377       1.0919      2.00000
    378       1.1024      2.00000
    379       1.1386      2.00000
    380       1.1486      2.00000
    381       1.1536      2.00000
    382       1.1705      2.00000
    383       1.1770      2.00000
    384       1.1820      2.00000
    385       1.1875      2.00000
    386       1.2135      2.00000
    387       1.2299      2.00000
    388       1.2300      2.00000
    389       1.2416      2.00000
    390       1.2428      2.00000
    391       1.2565      2.00000
    392       1.2727      2.00000
    393       1.2935      2.00000
    394       1.2965      2.00000
    395       1.3097      2.00000
    396       1.3178      2.00000
    397       1.3334      2.00000
    398       1.3435      2.00000
    399       1.3484      2.00000
    400       1.3648      2.00000
    401       1.3759      2.00000
    402       1.3875      2.00000
    403       1.4061      2.00000
    404       1.4098      2.00000
    405       1.4353      2.00000
    406       1.4434      2.00000
    407       1.4703      2.00000
    408       1.4743      2.00000
    409       1.4845      2.00000
    410       1.4848      2.00000
    411       1.5066      2.00000
    412       1.5190      2.00000
    413       1.5463      2.00000
    414       1.5531      2.00000
    415       1.5533      2.00000
    416       1.5688      2.00000
    417       1.5694      2.00000
    418       1.5849      2.00000
    419       1.5949      2.00000
    420       1.6038      2.00000
    421       1.6122      2.00000
    422       1.6286      2.00000
    423       1.6356      2.00000
    424       1.6605      2.00000
    425       1.6667      2.00000
    426       1.7380      2.00000
    427       1.7705      2.00000
    428       1.7838      2.00000
    429       1.7977      2.00000
    430       1.7997      2.00000
    431       1.8050      2.00000
    432       1.8152      2.00000
    433       7.6542      0.00000
    434       8.1099      0.00000
    435       8.1512      0.00000
    436       8.1816      0.00000
    437       8.1901      0.00000
    438       8.4224      0.00000
    439       8.4401      0.00000
    440       8.4495      0.00000
    441       8.4677      0.00000
    442       8.4795      0.00000
    443       8.5209      0.00000
    444       8.5505      0.00000
    445       8.5524      0.00000
    446       8.6028      0.00000
    447       8.6316      0.00000
    448       8.6545      0.00000
    449       8.6615      0.00000
    450       8.7605      0.00000
    451       8.7726      0.00000
    452       8.7908      0.00000
    453       8.8247      0.00000
    454       8.8484      0.00000
    455       8.8689      0.00000
    456       8.8725      0.00000
    457       8.8950      0.00000
    458       8.9049      0.00000
    459       8.9227      0.00000
    460       8.9319      0.00000
    461       8.9405      0.00000
    462       8.9760      0.00000
    463       8.9783      0.00000
    464       8.9888      0.00000
    465       9.0252      0.00000
    466       9.0759      0.00000
    467       9.0760      0.00000
    468       9.0904      0.00000
    469       9.1277      0.00000
    470       9.1463      0.00000
    471       9.1467      0.00000
    472       9.1601      0.00000
    473       9.1637      0.00000
    474       9.1770      0.00000
    475       9.2171      0.00000
    476       9.2289      0.00000
    477       9.2323      0.00000
    478       9.2469      0.00000
    479       9.2600      0.00000
    480       9.2781      0.00000
    481       9.3028      0.00000
    482       9.3226      0.00000
    483       9.3247      0.00000
    484       9.3465      0.00000
    485       9.3537      0.00000
    486       9.3558      0.00000
    487       9.3667      0.00000
    488       9.3786      0.00000
    489       9.3909      0.00000
    490       9.4038      0.00000
    491       9.4075      0.00000
    492       9.4143      0.00000
    493       9.4341      0.00000
    494       9.4373      0.00000
    495       9.4422      0.00000
    496       9.4438      0.00000
    497       9.4602      0.00000
    498       9.4645      0.00000
    499       9.4780      0.00000
    500       9.4864      0.00000
    501       9.4913      0.00000
    502       9.4997      0.00000
    503       9.5157      0.00000
    504       9.5478      0.00000
    505       9.5573      0.00000
    506       9.5796      0.00000
    507       9.5850      0.00000
    508       9.6128      0.00000
    509       9.6413      0.00000
    510       9.6518      0.00000
    511       9.6725      0.00000
    512       9.6919      0.00000
    513       9.7087      0.00000
    514       9.7111      0.00000
    515       9.7360      0.00000
    516       9.7517      0.00000
    517       9.7583      0.00000
    518       9.7861      0.00000
    519       9.8098      0.00000
    520       9.8362      0.00000
    521       9.8400      0.00000
    522       9.8676      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
 12.376 -15.074   0.024  -0.065  -0.044  -0.030   0.081   0.055
-15.074  18.381  -0.030   0.082   0.055   0.038  -0.104  -0.070
  0.024  -0.030  -8.567   0.026   0.020  10.309  -0.034  -0.027
 -0.065   0.082   0.026  -8.642  -0.054  -0.034  10.409   0.072
 -0.044   0.055   0.020  -0.054  -8.600  -0.027   0.072  10.352
 -0.030   0.038  10.309  -0.034  -0.027 -12.255   0.046   0.037
  0.081  -0.104  -0.034  10.409   0.072   0.046 -12.390  -0.098
  0.055  -0.070  -0.027   0.072  10.352   0.037  -0.098 -12.314
 total augmentation occupancy for first ion, spin component:           1
  2.916   0.520  -0.089   0.245   0.168  -0.038   0.108   0.074
  0.520   0.138  -0.084   0.230   0.156  -0.021   0.060   0.040
 -0.089  -0.084   2.209  -0.037  -0.044   0.262  -0.036  -0.031
  0.245   0.230  -0.037   2.372   0.112  -0.036   0.374   0.081
  0.168   0.156  -0.044   0.112   2.263  -0.031   0.081   0.308
 -0.038  -0.021   0.262  -0.036  -0.031   0.035  -0.011  -0.009
  0.108   0.060  -0.036   0.374   0.081  -0.011   0.069   0.024
  0.074   0.040  -0.031   0.081   0.308  -0.009   0.024   0.049


------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.04: real time    0.05
    FORLOC:  cpu time    0.02: real time    0.01
    FORNL :  cpu time    0.44: real time    0.44
    STRESS:  cpu time    1.33: real time    1.33
    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  3158.96112  3158.96112  3158.96112
  Ewald  -16829.87899-16858.91402-15854.91652    19.13431    34.83530   -49.55419
  Hartree  5622.47454  5607.74196  6058.38296     9.28531    18.81865    -9.51435
  E(xc)   -4053.12171 -4053.26590 -4048.52822     0.06084     0.02634    -0.26973
  Local   -2053.78767 -2016.06656 -3385.84454   -27.39503   -53.62426    42.05464
  n-local -2180.16070 -2181.06526 -2195.67742    -0.04549     0.52259     0.62776
  augment  1163.89501  1164.39926  1164.13913    -0.02372    -0.04178     1.01673
  Kinetic 15124.69403 15134.34112 15057.60907    -0.53905    -0.80747    15.81941
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total     -46.92437   -43.86828   -45.87442     0.47717    -0.27064     0.18027
  in kB     -45.88607   -42.89761   -44.85936     0.46662    -0.26466     0.17628
  external pressure =      -44.55 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
 -----------------------------------------------------------------------------------------------
   0.859E+02 -.143E+01 0.100E+03   -.104E+03 0.112E+02 -.127E+03   0.178E+02 -.979E+01 0.264E+02   0.120E-02 0.385E-03 -.428E-03
   0.843E+02 -.253E+01 0.913E+02   -.999E+02 0.138E+02 -.119E+03   0.156E+02 -.112E+02 0.276E+02   0.166E-02 0.373E-03 -.805E-03
   0.935E+02 0.571E+01 0.112E+03   -.112E+03 0.317E+01 -.139E+03   0.181E+02 -.888E+01 0.268E+02   0.144E-02 0.925E-03 -.955E-03
   -.935E+02 -.571E+01 -.112E+03   0.112E+03 -.316E+01 0.139E+03   -.181E+02 0.887E+01 -.268E+02   -.141E-02 -.901E-03 0.102E-02
   -.843E+02 0.252E+01 -.913E+02   0.999E+02 -.137E+02 0.119E+03   -.156E+02 0.112E+02 -.276E+02   -.164E-02 -.382E-03 0.856E-03
   -.859E+02 0.140E+01 -.100E+03   0.104E+03 -.112E+02 0.127E+03   -.178E+02 0.978E+01 -.264E+02   -.120E-02 -.342E-03 0.449E-03
   -.442E+02 0.734E+02 0.995E+02   0.437E+02 -.925E+02 -.127E+03   0.513E+00 0.191E+02 0.278E+02   0.966E-03 -.173E-02 0.104E-02
   -.402E+02 0.735E+02 0.926E+02   0.384E+02 -.925E+02 -.120E+03   0.173E+01 0.189E+02 0.278E+02   0.515E-03 -.169E-02 -.793E-05
   -.511E+02 0.773E+02 0.111E+03   0.519E+02 -.970E+02 -.138E+03   -.775E+00 0.197E+02 0.270E+02   0.152E-02 -.128E-02 0.154E-02
   0.512E+02 -.773E+02 -.111E+03   -.520E+02 0.970E+02 0.139E+03   0.783E+00 -.197E+02 -.270E+02   -.154E-02 0.133E-02 -.145E-02
   0.402E+02 -.735E+02 -.926E+02   -.384E+02 0.925E+02 0.120E+03   -.172E+01 -.189E+02 -.278E+02   -.499E-03 0.170E-02 0.126E-04
   0.442E+02 -.734E+02 -.995E+02   -.437E+02 0.925E+02 0.127E+03   -.506E+00 -.191E+02 -.278E+02   -.958E-03 0.180E-02 -.956E-03
   -.424E+02 -.770E+02 0.990E+02   0.598E+02 0.862E+02 -.126E+03   -.174E+02 -.918E+01 0.274E+02   -.102E-02 0.105E-02 0.260E-03
   -.434E+02 -.720E+02 0.930E+02   0.607E+02 0.798E+02 -.121E+03   -.173E+02 -.775E+01 0.278E+02   -.745E-03 0.154E-03 -.284E-03
   -.419E+02 -.843E+02 0.112E+03   0.589E+02 0.946E+02 -.139E+03   -.170E+02 -.103E+02 0.270E+02   -.776E-03 0.214E-03 0.232E-03
   0.419E+02 0.843E+02 -.112E+03   -.589E+02 -.947E+02 0.139E+03   0.170E+02 0.103E+02 -.270E+02   0.778E-03 -.238E-03 -.143E-03
   0.434E+02 0.720E+02 -.930E+02   -.607E+02 -.798E+02 0.121E+03   0.173E+02 0.775E+01 -.278E+02   0.706E-03 -.167E-03 0.387E-03
   0.424E+02 0.770E+02 -.990E+02   -.598E+02 -.862E+02 0.126E+03   0.174E+02 0.918E+01 -.274E+02   0.957E-03 -.109E-02 -.172E-03
   -.860E+02 -.151E+01 0.973E+02   0.102E+03 -.900E+01 -.125E+03   -.159E+02 0.105E+02 0.276E+02   0.167E-02 0.502E-03 0.444E-03
   -.104E+03 -.815E+01 0.106E+03   0.122E+03 -.680E+00 -.132E+03   -.182E+02 0.883E+01 0.266E+02   0.224E-02 0.198E-02 0.132E-02
   -.884E+02 -.410E+01 0.106E+03   0.104E+03 -.633E+01 -.134E+03   -.158E+02 0.104E+02 0.274E+02   0.489E-03 -.429E-03 0.319E-03
   0.884E+02 0.409E+01 -.106E+03   -.104E+03 0.634E+01 0.134E+03   0.157E+02 -.104E+02 -.274E+02   -.470E-03 0.405E-03 -.368E-03
   0.104E+03 0.813E+01 -.106E+03   -.122E+03 0.706E+00 0.132E+03   0.182E+02 -.883E+01 -.266E+02   -.220E-02 -.197E-02 -.134E-02
   0.860E+02 0.150E+01 -.973E+02   -.102E+03 0.901E+01 0.125E+03   0.159E+02 -.105E+02 -.276E+02   -.164E-02 -.515E-03 -.512E-03
   0.441E+02 -.769E+02 0.907E+02   -.429E+02 0.966E+02 -.118E+03   -.119E+01 -.197E+02 0.269E+02   0.838E-03 -.767E-03 -.516E-03
   0.592E+02 -.872E+02 0.105E+03   -.605E+02 0.108E+03 -.132E+03   0.127E+01 -.203E+02 0.266E+02   0.186E-02 -.820E-03 -.383E-03
   0.475E+02 -.796E+02 0.108E+03   -.484E+02 0.998E+02 -.135E+03   0.871E+00 -.202E+02 0.269E+02   0.666E-03 -.680E-03 0.209E-03
   -.475E+02 0.796E+02 -.108E+03   0.483E+02 -.998E+02 0.135E+03   -.865E+00 0.202E+02 -.269E+02   -.678E-03 0.748E-03 -.306E-03
   -.592E+02 0.872E+02 -.105E+03   0.605E+02 -.108E+03 0.132E+03   -.127E+01 0.203E+02 -.266E+02   -.181E-02 0.837E-03 0.369E-03
   -.441E+02 0.769E+02 -.907E+02   0.429E+02 -.966E+02 0.118E+03   0.119E+01 0.197E+02 -.269E+02   -.900E-03 0.793E-03 0.443E-03
   0.438E+02 0.763E+02 0.896E+02   -.614E+02 -.853E+02 -.116E+03   0.175E+02 0.901E+01 0.268E+02   0.160E-03 0.400E-03 -.111E-02
   0.455E+02 0.945E+02 0.106E+03   -.623E+02 -.106E+03 -.132E+03   0.168E+02 0.115E+02 0.265E+02   -.207E-03 0.987E-03 -.107E-02
   0.404E+02 0.811E+02 0.108E+03   -.569E+02 -.919E+02 -.135E+03   0.165E+02 0.109E+02 0.270E+02   0.194E-03 0.396E-04 -.639E-03
   -.404E+02 -.810E+02 -.108E+03   0.569E+02 0.919E+02 0.135E+03   -.165E+02 -.109E+02 -.270E+02   -.181E-03 -.524E-04 0.600E-03
   -.455E+02 -.945E+02 -.106E+03   0.623E+02 0.106E+03 0.132E+03   -.168E+02 -.115E+02 -.265E+02   0.178E-03 -.101E-02 0.996E-03
   -.439E+02 -.763E+02 -.896E+02   0.614E+02 0.853E+02 0.116E+03   -.175E+02 -.900E+01 -.268E+02   -.201E-03 -.456E-03 0.964E-03
   -.607E+02 -.284E+02 -.595E+01   0.861E+02 0.482E+02 0.632E+01   -.254E+02 -.198E+02 -.374E+00   -.740E-03 -.166E-03 0.506E-04
   -.645E+02 -.212E+02 -.844E+01   0.903E+02 0.401E+02 0.825E+01   -.258E+02 -.188E+02 0.180E+00   -.319E-03 -.305E-03 -.345E-03
   -.645E+02 -.278E+02 0.402E+01   0.904E+02 0.474E+02 -.341E+01   -.259E+02 -.196E+02 -.614E+00   -.330E-03 -.310E-03 0.805E-03
   0.645E+02 0.278E+02 -.401E+01   -.904E+02 -.474E+02 0.340E+01   0.259E+02 0.196E+02 0.616E+00   0.535E-03 0.500E-03 -.804E-03
   0.645E+02 0.212E+02 0.843E+01   -.902E+02 -.400E+02 -.825E+01   0.258E+02 0.188E+02 -.179E+00   0.496E-03 0.412E-03 0.402E-03
   0.607E+02 0.284E+02 0.594E+01   -.860E+02 -.482E+02 -.631E+01   0.254E+02 0.198E+02 0.373E+00   0.903E-03 0.288E-03 -.968E-04
   0.558E+02 -.448E+02 -.155E+01   -.857E+02 0.569E+02 0.134E+01   0.299E+02 -.121E+02 0.207E+00   0.301E-03 0.309E-03 0.109E-03
   0.514E+02 -.461E+02 -.662E+01   -.806E+02 0.590E+02 0.614E+01   0.292E+02 -.129E+02 0.473E+00   0.332E-03 -.268E-03 0.643E-03
   0.544E+02 -.397E+02 0.976E+01   -.842E+02 0.523E+02 -.973E+01   0.298E+02 -.126E+02 -.366E-01   0.422E-03 -.569E-03 0.106E-02
   -.544E+02 0.397E+02 -.977E+01   0.842E+02 -.523E+02 0.974E+01   -.298E+02 0.126E+02 0.346E-01   -.731E-03 0.704E-03 -.107E-02
   -.514E+02 0.461E+02 0.662E+01   0.806E+02 -.590E+02 -.615E+01   -.292E+02 0.129E+02 -.474E+00   -.457E-03 0.307E-03 -.644E-03
   -.558E+02 0.448E+02 0.155E+01   0.856E+02 -.569E+02 -.135E+01   -.299E+02 0.121E+02 -.204E+00   -.593E-03 -.196E-03 -.149E-03
   0.529E+01 0.660E+02 -.211E+01   -.159E+01 -.981E+02 0.226E+01   -.369E+01 0.321E+02 -.144E+00   -.280E-03 -.461E-03 -.571E-03
   0.125E+02 0.661E+02 -.533E+01   -.902E+01 -.979E+02 0.471E+01   -.344E+01 0.318E+02 0.628E+00   0.519E-05 -.408E-03 -.671E-03
   0.113E+02 0.686E+02 0.109E+02   -.712E+01 -.101E+03 -.111E+02   -.414E+01 0.319E+02 0.201E+00   0.340E-03 -.519E-05 -.874E-03
   -.113E+02 -.686E+02 -.109E+02   0.714E+01 0.101E+03 0.111E+02   0.414E+01 -.319E+02 -.199E+00   -.242E-03 -.312E-03 0.882E-03
   -.125E+02 -.661E+02 0.534E+01   0.903E+01 0.978E+02 -.472E+01   0.344E+01 -.318E+02 -.630E+00   0.249E-04 0.218E-03 0.698E-03
   -.530E+01 -.660E+02 0.210E+01   0.161E+01 0.980E+02 -.225E+01   0.369E+01 -.321E+02 0.143E+00   0.302E-03 0.168E-03 0.575E-03
   -.882E+02 0.141E+02 0.550E+01   0.117E+03 0.419E+00 -.693E+01   -.286E+02 -.145E+02 0.144E+01   0.222E-03 -.621E-03 -.125E-03
   -.883E+02 0.126E+02 -.113E+02   0.117E+03 0.210E+01 0.128E+02   -.287E+02 -.147E+02 -.153E+01   -.122E-03 -.220E-03 0.111E-02
   -.837E+02 0.113E+02 0.155E+02   0.112E+03 0.374E+01 -.169E+02   -.282E+02 -.150E+02 0.136E+01   0.377E-03 -.131E-03 0.130E-02
   0.837E+02 -.113E+02 -.155E+02   -.112E+03 -.374E+01 0.169E+02   0.282E+02 0.150E+02 -.136E+01   -.520E-03 0.649E-04 -.130E-02
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 -----------------------------------------------------------------------------------------------
   0.151E-01 -.172E-01 0.281E-01   -.932E-12 0.310E-12 0.000E+00   -.134E-01 0.171E-01 -.289E-01   -.316E-04 0.608E-04 -.783E-04
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      2.81046      0.68513      0.50704         0.002648      0.002289      0.009818
      2.94417      0.74489      7.36153        -0.000261     -0.000834      0.009611
      2.80248      0.66148     14.32918        -0.005045     -0.001472      0.000534
      1.97496      7.61090      6.40546         0.005226      0.000048      0.000726
      1.83332      7.52755     13.37301         0.000879     -0.000816     -0.008680
      1.96724      7.58733     20.22740        -0.002372     -0.003281     -0.009083
      7.49801      2.15874      0.45333        -0.001164      0.003809      0.012535
      7.43904      2.18329      7.36330        -0.001566      0.003464      0.003084
      7.54784      2.13331     14.30881         0.000815     -0.001208     -0.000184
     -2.77027      6.13911      6.42572         0.000179      0.003540      0.002540
     -2.66157      6.08916     13.37127         0.002829     -0.003046     -0.002986
     -2.72054      6.11368     20.28117         0.002093     -0.001267     -0.009531
      3.95467      5.40121      0.44685        -0.014495     -0.005708      0.005615
      3.94898      5.34419      7.35736        -0.000593     -0.001346     -0.005463
      3.94545      5.44747     14.29447        -0.003893      0.001506     -0.003930
      0.83213      2.82499      6.44007         0.002072     -0.001494      0.005499
      0.82860      2.92819     13.37717        -0.001909      0.001292      0.008352
      0.82277      2.87117     20.28766         0.012183      0.005270     -0.002326
      1.85636      7.54854      3.90232         0.010286     -0.013993     -0.013837
      1.96948      7.61222     10.87708        -0.010626     -0.001330     -0.000028
      1.84668      7.54193     17.72532        -0.000075     -0.002154      0.004011
      2.93072      0.73047      3.00913         0.000655     -0.000281     -0.006005
      2.80796      0.66012      9.85744         0.010924      0.000929     -0.000227
      2.92136      0.72391     16.83241        -0.010672      0.012211      0.012355
     -2.68946      6.12503      3.92692         0.004123     -0.002379      0.010422
     -2.79175      6.17781     10.87358        -0.003776      0.008679     -0.004706
     -2.78188      6.18322     17.77586        -0.002767      0.006487      0.011021
      7.55934      2.08932      2.95872         0.003413     -0.003976     -0.013588
      7.56920      2.09465      9.86098         0.004940     -0.008394      0.004915
      7.46721      2.14736     16.80761        -0.003729      0.003616     -0.011364
      0.82814      2.88374      3.94007         0.001547     -0.000044     -0.001241
      0.82927      2.74525     10.88241         0.001303     -0.002952     -0.001506
      0.83549      2.77331     17.78580         0.012198      0.000876      0.001175
      3.94202      5.49903      2.94877        -0.013457     -0.000542     -0.001687
      3.94829      5.52715      9.85220        -0.003273      0.002133     -0.000628
      3.94947      5.38859     16.79451        -0.004246     -0.000050     -0.001724
     -0.85292      4.03195      1.73905        -0.006322      0.006707      0.000917
     -0.84008      4.02288      8.63526         0.001262      0.005080     -0.003576
     -0.84845      4.03796     15.57819        -0.002786     -0.000741      0.000385
      5.62605      4.23441      5.15634         0.008510      0.006010     -0.000264
      5.61756      4.24954     12.09925         0.003670     -0.001350      0.003807
      5.63038      4.24048     18.99545         0.012411     -0.001203     -0.000791
      1.70655      5.50994      1.70000        -0.000926      0.010853     -0.003693
      1.71220      5.53924      8.61836        -0.001242      0.002889     -0.002689
      1.70733      5.50788     15.54475         0.003287      0.003470     -0.003148
      3.07031      2.76442      5.18983        -0.012667      0.000466      0.003127
      3.06540      2.73322     12.11623        -0.004297     -0.001234      0.002341
      3.07106      2.76254     19.03457        -0.009348     -0.007298      0.004071
     -0.87837      6.98634      1.73734        -0.001212     -0.003561      0.007795
     -0.87255      6.98513      8.61594         0.001269     -0.001517      0.011786
     -0.85533      6.99519     15.56384        -0.001191     -0.007018     -0.005296
      5.63293      1.27735      5.17072         0.002308     -0.002154      0.005502
      5.65008      1.28738     12.11867         0.000115     -0.004995     -0.012568
      5.65593      1.28621     18.99714         0.003318     -0.007239     -0.007456
      5.02962      1.01302      1.66614        -0.010308     -0.008409      0.002839
      5.03366      1.01573      8.71320         0.007358      0.004917     -0.006338
      5.01230      1.04180     15.49371        -0.005457     -0.008449      0.001332
     -0.23474      7.23068      5.24080         0.001874      0.005235     -0.001527
     -0.25613      7.25677     12.02140        -0.010104     -0.007507      0.005883
     -0.25207      7.25943     19.06859         0.008800      0.006099     -0.003391
      6.14581      3.80612      1.77503         0.005300      0.005156     -0.002337
      6.15163      3.84720      8.71915         0.009246     -0.000270      0.002280
      6.14549      3.84152     15.52396         0.003249      0.005033      0.009376
     -1.36785      4.43092      5.21066        -0.001112     -0.004773     -0.009356
     -1.37413      4.42528     12.01544        -0.005610     -0.000620     -0.002680
     -1.36837      4.46641     18.95946        -0.001303     -0.005683      0.002106
      3.17540      3.41216      1.75735         0.014548     -0.012306      0.002257
      3.14412      3.40961      8.72643         0.001416      0.005538      0.001447
      3.15185      3.39081     15.51798         0.007335      0.000082     -0.002808
      1.62569      4.88155      5.21646        -0.008118      0.003862      0.003024
      1.63337      4.86277     12.00810        -0.002739     -0.002942     -0.001290
      1.60197      4.86024     18.97722        -0.016069      0.014467     -0.002230
      0.05557      0.00275      1.60631        -0.011139      0.007455      0.011193
      0.00206      0.00209      8.26599         0.003387      0.001566     -0.003856
     -4.79162      8.26729     15.79604         0.001942      0.004253      0.012126
      0.01699      0.00513      4.93850        -0.001970     -0.004588     -0.008908
     -4.77678      8.27034     12.46862        -0.003097     -0.001496      0.000797
     -0.05439     -0.00279     19.12835         0.012668     -0.007333     -0.014703
      1.20860      2.13654      1.77845        -0.011416     -0.004047     -0.000054
      1.18798      2.04288      8.65119        -0.001207     -0.001512      0.002642
      1.18575      2.07092     15.54916        -0.009542      0.002215      0.007742
      3.59174      6.20151      5.18540         0.010372     -0.002804     -0.007676
      3.58949      6.22957     12.08334         0.002208      0.000948     -0.002363
      3.56885      6.13560     18.95603         0.012587      0.003030      0.000133
      7.18866     -0.00947      1.72122         0.000237      0.002979     -0.001732
      7.19470      0.00153      8.64440        -0.003053      0.002733     -0.003391
      7.14199      0.00299     15.53536         0.000105      0.006400      0.000972
      2.41161     -0.00298      5.19916         0.000159     -0.004782     -0.001198
     -2.41720      8.27093     12.09013         0.002813     -0.002063      0.003682
      2.36474      0.00943     19.01355         0.000049     -0.001546      0.001268
     -3.55911      6.15212      1.76440        -0.008940     -0.002585     -0.010058
      5.95422      6.22620      8.64560         0.003476      0.001197     -0.001592
     -3.57998      6.20458     15.53837        -0.005708     -0.000363      0.007173
     -1.19462      2.06793      5.19617         0.004332     -0.000379     -0.007082
     -1.17666      2.04631     12.08896        -0.004469     -0.002026      0.002027
     -1.21555      2.12045     18.97015         0.007335      0.002171      0.009634
     -0.00328      5.49580      6.92781        -0.003818     -0.000171     -0.005662
     -0.00224      5.50635     13.81218        -0.002048      0.002117     -0.000373
     -0.02412      5.49903      0.01090         0.008481     -0.001130     -0.002960
      4.77982      2.76611      6.92237         0.001999     -0.002084     -0.000041
      4.78088      2.77667     13.80673         0.003740      0.000174      0.006059
      4.80161      2.77339     20.72375        -0.008595      0.001210      0.001661
      4.75995      2.70731      3.47240        -0.009321      0.005140     -0.009716
      4.77893      2.74924     10.40383        -0.003995     -0.003021      0.000050
      4.76913      2.74218     17.27337        -0.005788     -0.001724      0.007878
      0.00838      5.53020      3.46118         0.005545      0.001786     -0.007551
     -0.00136      5.52327     10.33072         0.003825      0.002962      0.000368
      0.01758      5.56520     17.26212         0.009197     -0.005346      0.010300
      3.66822      0.24628      1.72750         0.006957      0.020683     -0.009880
      3.67630      0.24662      8.63710        -0.012367      0.003052     -0.003431
      3.66480      0.25114     15.55376         0.018291      0.008222     -0.018746
      1.11271      8.02115      5.18085        -0.016102      0.006695      0.018920
      1.10121      8.02571     12.09745         0.012810      0.007307      0.003460
      1.10932      8.02597     19.00698        -0.008433     -0.004476      0.011771
      7.50812      3.04044      1.73139        -0.003600     -0.011135      0.016089
      7.49819      3.05795      8.64463        -0.010312     -0.000736      0.000493
      7.50005      3.06296     15.55288        -0.001361     -0.000596     -0.007892
     -2.72232      5.20957      5.18171        -0.007193     -0.008068      0.005758
     -2.72057      5.21453     12.08993         0.000725     -0.002354     -0.000790
     -2.73054      5.23217     19.00311        -0.007165      0.001264     -0.015733
      3.16147      4.97465      1.71224         0.012373      0.008076      0.000564
      3.15524      4.96961      8.63835         0.002302     -0.005836      0.002170
      3.15224      4.95281     15.53544         0.002037     -0.007912     -0.006889
      1.62518      3.31966      5.19908         0.012201      0.000743      0.007767
      1.62219      3.30283     12.09623         0.008210      0.002956     -0.002895
      1.61582      3.29781     19.02237         0.003167     -0.013427     -0.003356
      0.04778      0.00770      3.95870         0.001536      0.002633      0.011440
     -4.77606      8.26886     13.44675        -0.004486      0.002149     -0.000806
      9.10477     -0.03465     20.02316        -0.007101     -0.002266      0.007043
      0.44705      0.03445      0.71074         0.005526      0.002188     -0.003564
      0.00147      0.00352      7.28779         0.004258     -0.002071      0.003793
     -4.82254      8.26472     16.77590        -0.001483     -0.002604     -0.014401
 -----------------------------------------------------------------------------------
    total drift:                                0.001727     -0.000021     -0.000806


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -934.63068111 eV

  energy  without entropy=     -934.63068111  energy(sigma->0) =     -934.63068111
 
 d Force = 0.1652946E-03[-0.261E-04, 0.357E-03]  d Energy = 0.1658997E-03-0.605E-06
 d Force = 0.5408052E-01[ 0.556E-01, 0.526E-01]  d Ewald  = 0.5408148E-01-0.965E-06


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.04: real time    0.04


--------------------------------------------------------------------------------------------------------


 stress matrix after NEB project (eV)
    -46.92437      0.47717      0.18027
      0.47717    -43.86828     -0.27064
      0.18027     -0.27064    -45.87442
  FORCES: max atom, RMS     0.027452    0.011074
  FORCE total and by dimension    0.127235    0.020683
  Stress total and by dimension   78.939541   46.924368


--------------------------------------------------------------------------------------------------------


    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   :      61332.49 KBytes
  max/ min on nodes  :       5748.73       4788.45

    ORTHCH:  cpu time    0.24: real time    0.24
     LOOP+:  cpu time   12.51: real time   12.57


----------------------------------------- Iteration   79(   1)  ---------------------------------------


    POTLOK:  cpu time    0.03: real time    0.03
    SETDIJ:  cpu time    0.01: real time    0.01
     EDDAV:  cpu time    1.74: real time    1.74
       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    1.83: real time    1.83

 eigenvalue-minimisations  :  4176
 total energy-change (2. order) : 0.2731826E-03  (-0.2316514E-01)
 number of electron     863.9999985 magnetization 
 augmentation part      122.8599918 magnetization 

 Broyden mixing:
  rms(total) = 0.99921E-02    rms(broyden)= 0.99452E-02
  rms(prec ) = 0.10168E-01
  weight for this iteration     100.00

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      3158.96111844
  Ewald energy   TEWEN  =    -49542.96439182
  -Hartree energ DENC   =    -17288.80333027
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      3631.58029123
  PAW double counting   =    101741.23903735  -101737.48376943
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -8039.84564742
  atomic energy  EATOM  =     67142.68628395
  ---------------------------------------------------
  free energy    TOTEN  =      -934.63040797 eV

  energy without entropy =     -934.63040797  energy(sigma->0) =     -934.63040797


--------------------------------------------------------------------------------------------------------




----------------------------------------- Iteration   79(   2)  ---------------------------------------


    POTLOK:  cpu time    0.03: real time    0.03
    SETDIJ:  cpu time    0.01: real time    0.01
    EDDIAG:  cpu time    0.34: real time    0.34
  RMM-DIIS:  cpu time    0.72: real time    0.73
    ORTHCH:  cpu time    0.12: real time    0.12
       DOS:  cpu time    0.00: real time    0.00
    CHARGE:  cpu time    0.04: real time    0.04
    MIXING:  cpu time    0.00: real time    0.00
    --------------------------------------------
      LOOP:  cpu time    1.27: real time    1.28

 eigenvalue-minimisations  :  4176
 total energy-change (2. order) :-0.5276809E-03  (-0.5942514E-03)
 number of electron     863.9999985 magnetization 
 augmentation part      122.8598872 magnetization 

 Broyden mixing:
  rms(total) = 0.39120E-02    rms(broyden)= 0.38966E-02
  rms(prec ) = 0.41123E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.9681
  0.9681

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      3158.96111844
  Ewald energy   TEWEN  =    -49542.96439182
  -Hartree energ DENC   =    -17288.84270465
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      3631.58285541
  PAW double counting   =    101744.34761385  -101740.59284678
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -8039.80886405
  atomic energy  EATOM  =     67142.68628395
  ---------------------------------------------------
  free energy    TOTEN  =      -934.63093565 eV

  energy without entropy =     -934.63093565  energy(sigma->0) =     -934.63093565


--------------------------------------------------------------------------------------------------------




----------------------------------------- Iteration   79(   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    0.87
    ORTHCH:  cpu time    0.12: real time    0.12
       DOS:  cpu time    0.00: real time    0.00
    CHARGE:  cpu time    0.04: real time    0.05
    MIXING:  cpu time    0.00: real time    0.00
    --------------------------------------------
      LOOP:  cpu time    1.41: real time    1.42

 eigenvalue-minimisations  :  4954
 total energy-change (2. order) : 0.3657724E-04  (-0.1876019E-04)
 number of electron     863.9999985 magnetization 
 augmentation part      122.8599031 magnetization 

 Broyden mixing:
  rms(total) = 0.24673E-02    rms(broyden)= 0.24652E-02
  rms(prec ) = 0.26088E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.6626
  1.0516  2.2736

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      3158.96111844
  Ewald energy   TEWEN  =    -49542.96439182
  -Hartree energ DENC   =    -17288.84928302
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      3631.58304997
  PAW double counting   =    101744.90296512  -101741.14889044
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -8039.80175128
  atomic energy  EATOM  =     67142.68628395
  ---------------------------------------------------
  free energy    TOTEN  =      -934.63089907 eV

  energy without entropy =     -934.63089907  energy(sigma->0) =     -934.63089907


--------------------------------------------------------------------------------------------------------




----------------------------------------- Iteration   79(   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    0.76: real time    0.76
    ORTHCH:  cpu time    0.12: real time    0.12
       DOS:  cpu time    0.00: real time    0.00
    CHARGE:  cpu time    0.04: real time    0.04
    MIXING:  cpu time    0.00: real time    0.00
    --------------------------------------------
      LOOP:  cpu time    1.30: real time    1.31

 eigenvalue-minimisations  :  4272
 total energy-change (2. order) : 0.1094205E-04  (-0.9964330E-05)
 number of electron     863.9999985 magnetization 
 augmentation part      122.8599939 magnetization 

 Broyden mixing:
  rms(total) = 0.79729E-03    rms(broyden)= 0.79638E-03
  rms(prec ) = 0.84217E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.3166
  2.2541  0.9865  0.7094

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      3158.96111844
  Ewald energy   TEWEN  =    -49542.96439182
  -Hartree energ DENC   =    -17288.85498048
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      3631.58307073
  PAW double counting   =    101745.72336488  -101741.97026724
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -8039.79508660
  atomic energy  EATOM  =     67142.68628395
  ---------------------------------------------------
  free energy    TOTEN  =      -934.63088813 eV

  energy without entropy =     -934.63088813  energy(sigma->0) =     -934.63088813


--------------------------------------------------------------------------------------------------------




----------------------------------------- Iteration   79(   5)  ---------------------------------------


    POTLOK:  cpu time    0.03: real time    0.03
    SETDIJ:  cpu time    0.01: real time    0.01
    EDDIAG:  cpu time    0.34: real time    0.34
  RMM-DIIS:  cpu time    0.71: real time    0.71
    ORTHCH:  cpu time    0.12: real time    0.12
       DOS:  cpu time    0.00: real time    0.00
    CHARGE:  cpu time    0.04: real time    0.05
    MIXING:  cpu time    0.00: real time    0.00
    --------------------------------------------
      LOOP:  cpu time    1.25: real time    1.26

 eigenvalue-minimisations  :  3706
 total energy-change (2. order) : 0.1824461E-05  (-0.5512942E-06)
 number of electron     863.9999985 magnetization 
 augmentation part      122.8599806 magnetization 

 Broyden mixing:
  rms(total) = 0.50305E-03    rms(broyden)= 0.50300E-03
  rms(prec ) = 0.52981E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.4494
  2.1786  0.8865  1.3835  1.3490

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      3158.96111844
  Ewald energy   TEWEN  =    -49542.96439182
  -Hartree energ DENC   =    -17288.85680213
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      3631.58323367
  PAW double counting   =    101745.81538925  -101742.06233797
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -8039.79337971
  atomic energy  EATOM  =     67142.68628395
  ---------------------------------------------------
  free energy    TOTEN  =      -934.63088631 eV

  energy without entropy =     -934.63088631  energy(sigma->0) =     -934.63088631


--------------------------------------------------------------------------------------------------------




----------------------------------------- Iteration   79(   6)  ---------------------------------------


    POTLOK:  cpu time    0.03: real time    0.03
    SETDIJ:  cpu time    0.01: real time    0.01
    EDDIAG:  cpu time    0.34: real time    0.34
  RMM-DIIS:  cpu time    0.80: real time    0.81
    ORTHCH:  cpu time    0.12: real time    0.12
       DOS:  cpu time    0.00: real time    0.00
    --------------------------------------------
      LOOP:  cpu time    1.30: real time    1.31

 eigenvalue-minimisations  :  4341
 total energy-change (2. order) :-0.7466588E-07  (-0.9069937E-06)
 number of electron     863.9999985 magnetization 
 augmentation part      122.8599806 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      3158.96111844
  Ewald energy   TEWEN  =    -49542.96439182
  -Hartree energ DENC   =    -17288.85851637
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      3631.58342877
  PAW double counting   =    101746.03834716  -101742.28531666
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -8039.79183985
  atomic energy  EATOM  =     67142.68628395
  ---------------------------------------------------
  free energy    TOTEN  =      -934.63088638 eV

  energy without entropy =     -934.63088638  energy(sigma->0) =     -934.63088638


--------------------------------------------------------------------------------------------------------




 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 -71.5089       2 -71.4728       3 -71.4838       4 -71.4841       5 -71.4729
       6 -71.5090       7 -71.5041       8 -71.4673       9 -71.4889      10 -71.4892
      11 -71.4672      12 -71.5040      13 -71.4892      14 -71.4635      15 -71.5078
      16 -71.5079      17 -71.4634      18 -71.4892      19 -71.4717      20 -71.4926
      21 -71.5003      22 -71.5004      23 -71.4925      24 -71.4714      25 -71.4898
      26 -71.4944      27 -71.5303      28 -71.5303      29 -71.4945      30 -71.4896
      31 -71.5053      32 -71.4888      33 -71.5037      34 -71.5036      35 -71.4888
      36 -71.5054      37 -71.7492      38 -71.7387      39 -71.6924      40 -71.6926
      41 -71.7386      42 -71.7491      43 -71.7286      44 -71.7353      45 -71.7091
      46 -71.7093      47 -71.7352      48 -71.7286      49 -71.7088      50 -71.7339
      51 -71.7103      52 -71.7104      53 -71.7340      54 -71.7087      55 -71.6933
      56 -71.6996      57 -71.6960      58 -71.6962      59 -71.6995      60 -71.6930
      61 -71.7475      62 -71.6990      63 -71.6929      64 -71.6931      65 -71.6990
      66 -71.7475      67 -71.7307      68 -71.6955      69 -71.6981      70 -71.6983
      71 -71.6955      72 -71.7309      73 -71.3041      74 -71.0936      75 -71.1466
      76 -71.1470      77 -71.0933      78 -71.3044      79 -44.6510      80 -44.5937
      81 -44.6211      82 -44.6213      83 -44.5936      84 -44.6512      85 -44.7029
      86 -44.6055      87 -44.6097      88 -44.6099      89 -44.6055      90 -44.7030
      91 -44.6075      92 -44.5910      93 -44.6317      94 -44.6319      95 -44.5908
      96 -44.6072      97 -44.7955      98 -44.9548      99 -44.8740     100 -44.9549
     101 -44.7954     102 -44.8742     103 -44.8319     104 -44.8706     105 -44.9009
     106 -44.9009     107 -44.8706     108 -44.8317     109 -86.5548     110 -86.5460
     111 -86.5371     112 -86.5373     113 -86.5460     114 -86.5547     115 -86.5780
     116 -86.5460     117 -86.5360     118 -86.5362     119 -86.5459     120 -86.5779
     121 -86.5592     122 -86.5440     123 -86.5478     124 -86.5479     125 -86.5439
     126 -86.5593     127 -35.7930     128 -35.7703     129 -36.1938     130 -36.1927
     131 -35.7706     132 -35.7924
 
 
 
 E-fermi :   2.0527     XC(G=0): -10.0062     alpha+bet :-11.5698


 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -36.0616      2.00000
      2     -36.0615      2.00000
      3     -36.0156      2.00000
      4     -36.0155      2.00000
      5     -35.9919      2.00000
      6     -35.9918      2.00000
      7     -35.9893      2.00000
      8     -35.9891      2.00000
      9     -35.9499      2.00000
     10     -35.9498      2.00000
     11     -35.9179      2.00000
     12     -35.9177      2.00000
     13     -35.8219      2.00000
     14     -35.8217      2.00000
     15     -35.7793      2.00000
     16     -35.7791      2.00000
     17     -35.7547      2.00000
     18     -35.7545      2.00000
     19     -35.7443      2.00000
     20     -35.7441      2.00000
     21     -35.7375      2.00000
     22     -35.7372      2.00000
     23     -35.7345      2.00000
     24     -35.7343      2.00000
     25     -35.7286      2.00000
     26     -35.7280      2.00000
     27     -35.7177      2.00000
     28     -35.7173      2.00000
     29     -35.7145      2.00000
     30     -35.7135      2.00000
     31     -18.3178      2.00000
     32     -18.2994      2.00000
     33     -18.2961      2.00000
     34     -18.2799      2.00000
     35     -18.2696      2.00000
     36     -18.2584      2.00000
     37     -18.2580      2.00000
     38     -18.2469      2.00000
     39     -18.2466      2.00000
     40     -18.2247      2.00000
     41     -18.2206      2.00000
     42     -18.1717      2.00000
     43     -18.1667      2.00000
     44     -18.1576      2.00000
     45     -18.1510      2.00000
     46     -18.1507      2.00000
     47     -18.0737      2.00000
     48     -18.0636      2.00000
     49     -17.5648      2.00000
     50     -17.4511      2.00000
     51     -17.4449      2.00000
     52     -17.2992      2.00000
     53     -17.2901      2.00000
     54     -17.2768      2.00000
     55     -17.2444      2.00000
     56     -17.2425      2.00000
     57     -17.2353      2.00000
     58     -17.2340      2.00000
     59     -17.2306      2.00000
     60     -17.2290      2.00000
     61     -17.2089      2.00000
     62     -17.1830      2.00000
     63     -17.1825      2.00000
     64     -17.1798      2.00000
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    282      -0.9773      2.00000
    283      -0.9525      2.00000
    284      -0.8398      2.00000
    285      -0.8370      2.00000
    286      -0.8144      2.00000
    287      -0.8015      2.00000
    288      -0.7982      2.00000
    289      -0.7769      2.00000
    290      -0.7744      2.00000
    291      -0.7516      2.00000
    292      -0.6842      2.00000
    293      -0.6760      2.00000
    294      -0.6172      2.00000
    295      -0.6130      2.00000
    296      -0.5940      2.00000
    297      -0.5809      2.00000
    298      -0.5780      2.00000
    299      -0.5640      2.00000
    300      -0.5511      2.00000
    301      -0.5485      2.00000
    302      -0.5364      2.00000
    303      -0.5244      2.00000
    304      -0.4902      2.00000
    305      -0.4851      2.00000
    306      -0.4829      2.00000
    307      -0.4725      2.00000
    308      -0.4677      2.00000
    309      -0.4588      2.00000
    310      -0.4535      2.00000
    311      -0.4314      2.00000
    312      -0.4249      2.00000
    313      -0.4155      2.00000
    314      -0.3996      2.00000
    315      -0.3968      2.00000
    316      -0.3500      2.00000
    317      -0.3454      2.00000
    318      -0.3332      2.00000
    319      -0.3202      2.00000
    320      -0.3148      2.00000
    321      -0.3085      2.00000
    322      -0.2980      2.00000
    323      -0.2818      2.00000
    324      -0.2530      2.00000
    325      -0.2492      2.00000
    326      -0.2439      2.00000
    327      -0.2088      2.00000
    328      -0.1973      2.00000
    329      -0.1944      2.00000
    330      -0.1552      2.00000
    331      -0.1044      2.00000
    332      -0.0922      2.00000
    333      -0.0495      2.00000
    334      -0.0469      2.00000
    335      -0.0438      2.00000
    336      -0.0316      2.00000
    337       0.0256      2.00000
    338       0.0463      2.00000
    339       0.0638      2.00000
    340       0.0945      2.00000
    341       0.1126      2.00000
    342       0.1161      2.00000
    343       0.1513      2.00000
    344       0.1533      2.00000
    345       0.1626      2.00000
    346       0.1640      2.00000
    347       0.1721      2.00000
    348       0.1858      2.00000
    349       0.2064      2.00000
    350       0.2190      2.00000
    351       0.2261      2.00000
    352       0.2337      2.00000
    353       0.2731      2.00000
    354       0.3085      2.00000
    355       0.3130      2.00000
    356       0.3364      2.00000
    357       0.3365      2.00000
    358       0.4204      2.00000
    359       0.4339      2.00000
    360       0.4557      2.00000
    361       0.4759      2.00000
    362       0.4952      2.00000
    363       0.5033      2.00000
    364       0.5086      2.00000
    365       0.5176      2.00000
    366       0.5620      2.00000
    367       0.8397      2.00000
    368       0.8816      2.00000
    369       0.9165      2.00000
    370       0.9267      2.00000
    371       0.9368      2.00000
    372       0.9604      2.00000
    373       0.9953      2.00000
    374       1.0411      2.00000
    375       1.0635      2.00000
    376       1.0661      2.00000
    377       1.0918      2.00000
    378       1.1024      2.00000
    379       1.1387      2.00000
    380       1.1487      2.00000
    381       1.1541      2.00000
    382       1.1712      2.00000
    383       1.1770      2.00000
    384       1.1821      2.00000
    385       1.1877      2.00000
    386       1.2135      2.00000
    387       1.2298      2.00000
    388       1.2300      2.00000
    389       1.2419      2.00000
    390       1.2430      2.00000
    391       1.2567      2.00000
    392       1.2731      2.00000
    393       1.2935      2.00000
    394       1.2970      2.00000
    395       1.3097      2.00000
    396       1.3178      2.00000
    397       1.3338      2.00000
    398       1.3435      2.00000
    399       1.3487      2.00000
    400       1.3646      2.00000
    401       1.3760      2.00000
    402       1.3874      2.00000
    403       1.4062      2.00000
    404       1.4095      2.00000
    405       1.4354      2.00000
    406       1.4433      2.00000
    407       1.4699      2.00000
    408       1.4741      2.00000
    409       1.4849      2.00000
    410       1.4850      2.00000
    411       1.5066      2.00000
    412       1.5192      2.00000
    413       1.5464      2.00000
    414       1.5531      2.00000
    415       1.5533      2.00000
    416       1.5691      2.00000
    417       1.5694      2.00000
    418       1.5852      2.00000
    419       1.5945      2.00000
    420       1.6037      2.00000
    421       1.6125      2.00000
    422       1.6280      2.00000
    423       1.6355      2.00000
    424       1.6609      2.00000
    425       1.6671      2.00000
    426       1.7380      2.00000
    427       1.7706      2.00000
    428       1.7838      2.00000
    429       1.7978      2.00000
    430       1.7998      2.00000
    431       1.8050      2.00000
    432       1.8150      2.00000
    433       7.6547      0.00000
    434       8.1099      0.00000
    435       8.1510      0.00000
    436       8.1816      0.00000
    437       8.1906      0.00000
    438       8.4225      0.00000
    439       8.4401      0.00000
    440       8.4494      0.00000
    441       8.4679      0.00000
    442       8.4795      0.00000
    443       8.5209      0.00000
    444       8.5505      0.00000
    445       8.5523      0.00000
    446       8.6031      0.00000
    447       8.6317      0.00000
    448       8.6547      0.00000
    449       8.6613      0.00000
    450       8.7604      0.00000
    451       8.7724      0.00000
    452       8.7908      0.00000
    453       8.8247      0.00000
    454       8.8485      0.00000
    455       8.8688      0.00000
    456       8.8723      0.00000
    457       8.8952      0.00000
    458       8.9049      0.00000
    459       8.9228      0.00000
    460       8.9322      0.00000
    461       8.9406      0.00000
    462       8.9761      0.00000
    463       8.9782      0.00000
    464       8.9892      0.00000
    465       9.0252      0.00000
    466       9.0757      0.00000
    467       9.0758      0.00000
    468       9.0902      0.00000
    469       9.1279      0.00000
    470       9.1461      0.00000
    471       9.1468      0.00000
    472       9.1599      0.00000
    473       9.1636      0.00000
    474       9.1768      0.00000
    475       9.2173      0.00000
    476       9.2288      0.00000
    477       9.2320      0.00000
    478       9.2468      0.00000
    479       9.2602      0.00000
    480       9.2782      0.00000
    481       9.3028      0.00000
    482       9.3226      0.00000
    483       9.3247      0.00000
    484       9.3464      0.00000
    485       9.3534      0.00000
    486       9.3554      0.00000
    487       9.3667      0.00000
    488       9.3785      0.00000
    489       9.3909      0.00000
    490       9.4040      0.00000
    491       9.4074      0.00000
    492       9.4144      0.00000
    493       9.4342      0.00000
    494       9.4370      0.00000
    495       9.4422      0.00000
    496       9.4441      0.00000
    497       9.4599      0.00000
    498       9.4641      0.00000
    499       9.4779      0.00000
    500       9.4863      0.00000
    501       9.4919      0.00000
    502       9.4997      0.00000
    503       9.5160      0.00000
    504       9.5479      0.00000
    505       9.5574      0.00000
    506       9.5796      0.00000
    507       9.5853      0.00000
    508       9.6126      0.00000
    509       9.6413      0.00000
    510       9.6517      0.00000
    511       9.6726      0.00000
    512       9.6923      0.00000
    513       9.7089      0.00000
    514       9.7116      0.00000
    515       9.7357      0.00000
    516       9.7517      0.00000
    517       9.7584      0.00000
    518       9.7860      0.00000
    519       9.8095      0.00000
    520       9.8360      0.00000
    521       9.8396      0.00000
    522       9.8674      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
 12.377 -15.075   0.024  -0.065  -0.044  -0.030   0.081   0.055
-15.075  18.381  -0.030   0.082   0.056   0.038  -0.104  -0.070
  0.024  -0.030  -8.568   0.026   0.020  10.309  -0.034  -0.027
 -0.065   0.082   0.026  -8.642  -0.054  -0.034  10.409   0.073
 -0.044   0.056   0.020  -0.054  -8.600  -0.027   0.073  10.353
 -0.030   0.038  10.309  -0.034  -0.027 -12.256   0.046   0.037
  0.081  -0.104  -0.034  10.409   0.073   0.046 -12.390  -0.098
  0.055  -0.070  -0.027   0.073  10.353   0.037  -0.098 -12.315
 total augmentation occupancy for first ion, spin component:           1
  2.917   0.521  -0.089   0.245   0.169  -0.038   0.108   0.074
  0.521   0.138  -0.084   0.230   0.156  -0.021   0.060   0.041
 -0.089  -0.084   2.209  -0.037  -0.044   0.262  -0.036  -0.031
  0.245   0.230  -0.037   2.372   0.112  -0.036   0.374   0.081
  0.169   0.156  -0.044   0.112   2.263  -0.031   0.081   0.308
 -0.038  -0.021   0.262  -0.036  -0.031   0.036  -0.011  -0.009
  0.108   0.060  -0.036   0.374   0.081  -0.011   0.069   0.024
  0.074   0.041  -0.031   0.081   0.308  -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    0.44: real time    0.44
    STRESS:  cpu time    1.33: real time    1.33
    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  3158.96112  3158.96112  3158.96112
  Ewald  -16828.71132-16859.41239-15855.30947    19.59164    34.79888   -49.10934
  Hartree  5623.04752  5607.47270  6058.33493     9.51211    18.98478    -9.50023
  E(xc)   -4053.12668 -4053.27293 -4048.53610     0.06166     0.02640    -0.27104
  Local   -2055.46740 -2015.31029 -3385.46175   -28.06859   -53.78067    41.62812
  n-local -2180.13832 -2181.06657 -2195.68864    -0.04200     0.49965     0.67031
  augment  1163.89262  1164.40023  1164.14627    -0.02319    -0.04169     1.01298
  Kinetic 15124.62736 15134.36634 15057.74217    -0.54829    -0.76907    15.75223
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total     -46.91511   -43.86179   -45.81148     0.48334    -0.28173     0.18303
  in kB     -45.87702   -42.89126   -44.79781     0.47264    -0.27550     0.17898
  external pressure =      -44.52 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
 -----------------------------------------------------------------------------------------------
   0.859E+02 -.138E+01 0.100E+03   -.104E+03 0.112E+02 -.127E+03   0.178E+02 -.978E+01 0.264E+02   0.167E-03 -.226E-03 -.453E-04
   0.844E+02 -.253E+01 0.913E+02   -.999E+02 0.138E+02 -.119E+03   0.156E+02 -.112E+02 0.276E+02   0.208E-03 0.177E-03 -.129E-03
   0.936E+02 0.572E+01 0.112E+03   -.112E+03 0.315E+01 -.139E+03   0.182E+02 -.887E+01 0.268E+02   0.167E-03 0.108E-03 -.584E-03
   -.936E+02 -.572E+01 -.112E+03   0.112E+03 -.315E+01 0.139E+03   -.182E+02 0.887E+01 -.268E+02   -.131E-03 -.180E-04 0.584E-03
   -.844E+02 0.253E+01 -.913E+02   0.999E+02 -.138E+02 0.119E+03   -.156E+02 0.112E+02 -.276E+02   -.166E-03 -.757E-04 0.111E-03
   -.859E+02 0.136E+01 -.100E+03   0.104E+03 -.111E+02 0.127E+03   -.178E+02 0.978E+01 -.264E+02   -.110E-03 0.327E-03 0.416E-04
   -.442E+02 0.735E+02 0.995E+02   0.437E+02 -.925E+02 -.127E+03   0.523E+00 0.191E+02 0.278E+02   -.240E-04 -.620E-03 -.337E-03
   -.402E+02 0.735E+02 0.926E+02   0.384E+02 -.925E+02 -.120E+03   0.173E+01 0.189E+02 0.278E+02   0.771E-05 -.534E-03 -.220E-03
   -.511E+02 0.773E+02 0.111E+03   0.519E+02 -.970E+02 -.139E+03   -.764E+00 0.197E+02 0.270E+02   -.364E-04 -.288E-03 -.222E-04
   0.511E+02 -.773E+02 -.111E+03   -.519E+02 0.970E+02 0.139E+03   0.765E+00 -.197E+02 -.270E+02   -.637E-04 0.266E-03 0.220E-04
   0.402E+02 -.735E+02 -.926E+02   -.384E+02 0.925E+02 0.120E+03   -.173E+01 -.189E+02 -.278E+02   -.111E-03 0.517E-03 0.212E-03
   0.442E+02 -.735E+02 -.995E+02   -.437E+02 0.925E+02 0.127E+03   -.523E+00 -.191E+02 -.278E+02   -.972E-04 0.583E-03 0.284E-03
   -.425E+02 -.770E+02 0.990E+02   0.599E+02 0.862E+02 -.126E+03   -.174E+02 -.917E+01 0.274E+02   0.139E-03 0.279E-03 0.183E-03
   -.434E+02 -.720E+02 0.930E+02   0.607E+02 0.798E+02 -.121E+03   -.173E+02 -.774E+01 0.278E+02   -.360E-03 -.161E-03 0.820E-03
   -.419E+02 -.843E+02 0.112E+03   0.589E+02 0.947E+02 -.139E+03   -.170E+02 -.103E+02 0.270E+02   -.168E-03 0.628E-04 -.160E-03
   0.419E+02 0.843E+02 -.112E+03   -.589E+02 -.947E+02 0.139E+03   0.170E+02 0.103E+02 -.270E+02   0.226E-03 -.132E-03 0.159E-03
   0.434E+02 0.720E+02 -.929E+02   -.607E+02 -.798E+02 0.121E+03   0.173E+02 0.775E+01 -.278E+02   0.438E-03 0.880E-04 -.858E-03
   0.424E+02 0.770E+02 -.991E+02   -.598E+02 -.862E+02 0.127E+03   0.174E+02 0.917E+01 -.274E+02   -.785E-04 -.370E-03 -.210E-03
   -.859E+02 -.154E+01 0.971E+02   0.102E+03 -.897E+01 -.125E+03   -.159E+02 0.105E+02 0.276E+02   -.161E-03 0.324E-03 0.101E-02
   -.104E+03 -.817E+01 0.106E+03   0.122E+03 -.681E+00 -.133E+03   -.182E+02 0.885E+01 0.267E+02   0.442E-03 0.155E-04 0.233E-03
   -.884E+02 -.415E+01 0.106E+03   0.104E+03 -.626E+01 -.134E+03   -.157E+02 0.104E+02 0.274E+02   0.108E-03 0.218E-03 -.570E-03
   0.884E+02 0.415E+01 -.106E+03   -.104E+03 0.627E+01 0.134E+03   0.157E+02 -.104E+02 -.274E+02   -.763E-04 -.116E-03 0.595E-03
   0.104E+03 0.815E+01 -.106E+03   -.122E+03 0.695E+00 0.132E+03   0.182E+02 -.885E+01 -.267E+02   -.392E-03 0.656E-04 -.269E-03
   0.859E+02 0.153E+01 -.972E+02   -.102E+03 0.898E+01 0.125E+03   0.159E+02 -.105E+02 -.276E+02   0.213E-03 -.219E-03 -.981E-03
   0.441E+02 -.769E+02 0.907E+02   -.430E+02 0.967E+02 -.118E+03   -.118E+01 -.198E+02 0.269E+02   0.126E-03 0.156E-03 0.311E-04
   0.592E+02 -.873E+02 0.105E+03   -.605E+02 0.108E+03 -.132E+03   0.129E+01 -.203E+02 0.266E+02   0.561E-04 -.319E-03 0.114E-03
   0.475E+02 -.797E+02 0.108E+03   -.484E+02 0.999E+02 -.135E+03   0.876E+00 -.202E+02 0.269E+02   0.189E-03 -.492E-04 -.330E-03
   -.475E+02 0.797E+02 -.108E+03   0.484E+02 -.999E+02 0.135E+03   -.875E+00 0.202E+02 -.269E+02   -.288E-03 0.105E-04 0.369E-03
   -.592E+02 0.873E+02 -.105E+03   0.605E+02 -.108E+03 0.132E+03   -.129E+01 0.203E+02 -.266E+02   -.158E-03 0.307E-03 -.158E-03
   -.441E+02 0.770E+02 -.907E+02   0.429E+02 -.967E+02 0.118E+03   0.118E+01 0.198E+02 -.269E+02   -.241E-03 -.147E-03 -.404E-05
   0.438E+02 0.762E+02 0.897E+02   -.613E+02 -.852E+02 -.116E+03   0.175E+02 0.901E+01 0.268E+02   -.393E-05 -.106E-03 0.250E-03
   0.454E+02 0.945E+02 0.106E+03   -.622E+02 -.106E+03 -.132E+03   0.168E+02 0.115E+02 0.265E+02   -.178E-04 0.422E-04 -.470E-03
   0.404E+02 0.811E+02 0.108E+03   -.569E+02 -.920E+02 -.135E+03   0.165E+02 0.109E+02 0.270E+02   -.319E-03 -.182E-03 -.859E-03
   -.404E+02 -.811E+02 -.108E+03   0.569E+02 0.920E+02 0.135E+03   -.165E+02 -.109E+02 -.270E+02   0.381E-03 0.101E-03 0.864E-03
   -.454E+02 -.945E+02 -.106E+03   0.622E+02 0.106E+03 0.132E+03   -.168E+02 -.115E+02 -.265E+02   0.921E-04 -.927E-04 0.477E-03
   -.438E+02 -.762E+02 -.896E+02   0.613E+02 0.852E+02 0.116E+03   -.175E+02 -.901E+01 -.268E+02   0.720E-04 0.852E-05 -.214E-03
   -.607E+02 -.284E+02 -.601E+01   0.861E+02 0.482E+02 0.638E+01   -.254E+02 -.198E+02 -.366E+00   -.323E-03 -.152E-03 0.230E-03
   -.644E+02 -.212E+02 -.854E+01   0.902E+02 0.400E+02 0.836E+01   -.258E+02 -.188E+02 0.181E+00   -.142E-03 -.197E-03 0.173E-03
   -.645E+02 -.278E+02 0.399E+01   0.904E+02 0.474E+02 -.337E+01   -.259E+02 -.196E+02 -.622E+00   -.623E-04 -.162E-04 -.124E-03
   0.645E+02 0.278E+02 -.398E+01   -.904E+02 -.474E+02 0.336E+01   0.259E+02 0.196E+02 0.623E+00   -.414E-04 -.897E-04 0.140E-03
   0.644E+02 0.212E+02 0.853E+01   -.902E+02 -.400E+02 -.835E+01   0.258E+02 0.188E+02 -.179E+00   0.470E-04 0.926E-04 -.187E-03
   0.607E+02 0.284E+02 0.600E+01   -.861E+02 -.483E+02 -.637E+01   0.254E+02 0.198E+02 0.366E+00   0.212E-03 0.124E-04 -.237E-03
   0.558E+02 -.448E+02 -.150E+01   -.857E+02 0.569E+02 0.129E+01   0.299E+02 -.121E+02 0.208E+00   0.147E-03 0.649E-04 0.312E-03
   0.514E+02 -.461E+02 -.653E+01   -.806E+02 0.590E+02 0.605E+01   0.292E+02 -.129E+02 0.483E+00   0.311E-03 -.103E-03 0.259E-03
   0.544E+02 -.398E+02 0.982E+01   -.842E+02 0.524E+02 -.979E+01   0.298E+02 -.126E+02 -.288E-01   0.866E-04 0.496E-04 -.299E-03
   -.544E+02 0.398E+02 -.982E+01   0.842E+02 -.524E+02 0.979E+01   -.298E+02 0.126E+02 0.271E-01   0.575E-04 -.776E-04 0.309E-03
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 -----------------------------------------------------------------------------------------------
   0.321E-01 -.833E-02 0.192E-01   -.447E-12 -.209E-12 0.426E-12   -.305E-01 0.869E-02 -.189E-01   0.666E-05 -.573E-04 0.450E-04
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      2.80995      0.68495      0.50732        -0.000130      0.004446      0.000546
      2.94340      0.74472      7.36209        -0.001561      0.000918      0.004085
      2.80168      0.66102     14.32980        -0.005184     -0.001258     -0.002942
      1.97576      7.61135      6.40486         0.005201      0.001294      0.003544
      1.83409      7.52771     13.37246         0.001662     -0.001084     -0.004208
      1.96776      7.58747     20.22711        -0.000060     -0.003794     -0.000626
      7.49756      2.15964      0.45312        -0.001354     -0.000731      0.010305
      7.43876      2.18412      7.36310        -0.001359     -0.000264      0.001424
      7.54715      2.13390     14.30837         0.000371     -0.003438     -0.003398
     -2.76957      6.13854      6.42618        -0.000140      0.003395      0.003224
     -2.66129      6.08833     13.37148         0.001665      0.000082     -0.002091
     -2.72009      6.11281     20.28141         0.001282      0.001100     -0.009894
      3.95489      5.40059      0.44688        -0.011725     -0.003440     -0.004397
      3.94929      5.34409      7.35713        -0.000942     -0.001556     -0.006516
      3.94571      5.44738     14.29451        -0.004789      0.001383     -0.006945
      0.83185      2.82508      6.44004         0.004687     -0.001435      0.007057
      0.82826      2.92829     13.37744         0.000697      0.001866      0.006611
      0.82253      2.87178     20.28766         0.012211      0.003510      0.004169
      1.85588      7.54804      3.90169         0.001654     -0.008151      0.001301
      1.96821      7.61136     10.87651        -0.007463     -0.001488     -0.001664
      1.84657      7.54213     17.72523         0.000454     -0.002770      0.005255
      2.93084      0.73024      3.00919        -0.001028      0.002412     -0.004575
      2.80922      0.66098      9.85801         0.007742      0.001950      0.001715
      2.92183      0.72441     16.83303        -0.002039      0.008129     -0.001635
     -2.68990      6.12538      3.92731         0.002981     -0.002032      0.011173
     -2.79260      6.17842     10.87376        -0.003270      0.006179     -0.001711
     -2.78238      6.18361     17.77626        -0.004210      0.008914      0.005024
      7.55985      2.08895      2.95829         0.004348     -0.009022     -0.004910
      7.57005      2.09404      9.86081         0.003635     -0.005914      0.001584
      7.46768      2.14702     16.80722        -0.003630      0.002087     -0.011238
      0.82812      2.88357      3.94024         0.006477      0.001022      0.000154
      0.82947      2.74479     10.88284         0.003199     -0.002502     -0.002372
      0.83554      2.77325     17.78626         0.012094     -0.000164     -0.004997
      3.94195      5.49910      2.94830        -0.011699      0.000340      0.005308
      3.94807      5.52760      9.85176        -0.003510      0.002119      0.001603
      3.94946      5.38877     16.79432        -0.006751     -0.001292     -0.000669
     -0.85276      4.03209      1.73908        -0.009487      0.004308      0.002956
     -0.83998      4.02310      8.63544        -0.004103      0.000279     -0.001613
     -0.84845      4.03790     15.57813        -0.002294     -0.000692     -0.000859
      5.62610      4.23451      5.15639         0.002524      0.001062      0.000784
      5.61750      4.24936     12.09907         0.004552     -0.000362      0.002009
      5.63028      4.24040     18.99542         0.009136     -0.004749     -0.002939
      1.70647      5.50994      1.69966         0.005435      0.008390     -0.004868
      1.71207      5.53939      8.61770         0.004173      0.001103     -0.002776
      1.70733      5.50813     15.54436         0.005619      0.001061     -0.002877
      3.07022      2.76420      5.19023        -0.005955     -0.000486      0.002763
      3.06546      2.73309     12.11689        -0.003761     -0.001378      0.002558
      3.07103      2.76258     19.03493        -0.005698     -0.008029      0.005035
     -0.87826      6.98641      1.73751        -0.001610      0.002331      0.003745
     -0.87261      6.98529      8.61636         0.000840      0.000020      0.010427
     -0.85552      6.99504     15.56432        -0.000318     -0.002758     -0.007159
      5.63311      1.27742      5.17024         0.000310      0.001907      0.007294
      5.65015      1.28715     12.11824        -0.000712     -0.000123     -0.010815
      5.65585      1.28602     18.99697         0.001718     -0.002538     -0.003352
      5.02925      1.01324      1.66606        -0.001354     -0.004148     -0.000482
      5.03399      1.01593      8.71230         0.002221      0.002519     -0.007420
      5.01208      1.04173     15.49311         0.002924     -0.005662      0.000228
     -0.23454      7.23072      5.24140        -0.003137      0.005744     -0.000472
     -0.25650      7.25655     12.02229        -0.002353     -0.002615      0.007494
     -0.25171      7.25919     19.06867         0.001966      0.004536      0.000043
      6.14583      3.80609      1.77595         0.005998      0.006332     -0.001988
      6.15181      3.84701      8.72002         0.002675      0.003342      0.004035
      6.14545      3.84156     15.52490         0.002046      0.005847      0.006680
     -1.36780      4.43089      5.20972        -0.002067     -0.006066     -0.006659
     -1.37427      4.42546     12.01456        -0.002585     -0.003068     -0.004175
     -1.36835      4.46643     18.95853        -0.005551     -0.006242      0.001871
      3.17528      3.41178      1.75755         0.014898     -0.003258      0.000981
      3.14406      3.40987      8.72631         0.001241      0.001278      0.001715
      3.15184      3.39087     15.51785         0.006510     -0.003388     -0.002396
      1.62569      4.88153      5.21659        -0.005867      0.003309      0.002677
      1.63341      4.86255     12.00821        -0.001548     -0.001000     -0.001418
      1.60208      4.86064     18.97703        -0.014831      0.002952     -0.001238
      0.05511      0.00277      1.60609        -0.007216      0.007469      0.004952
      0.00236      0.00199      8.26595         0.002675      0.002323      0.000013
     -4.79166      8.26729     15.79625         0.002073      0.004992     -0.000148
      0.01704      0.00513      4.93831        -0.002120     -0.005247      0.000701
     -4.77708      8.27044     12.46863        -0.002410     -0.002276     -0.000027
     -0.05391     -0.00280     19.12855         0.007343     -0.007511     -0.005392
      1.20860      2.13642      1.77841        -0.013086     -0.002890      0.001775
      1.18790      2.04299      8.65135        -0.001390     -0.001429      0.002520
      1.18579      2.07108     15.54943        -0.010200      0.000682      0.008944
      3.59171      6.20135      5.18515         0.010135     -0.000715     -0.009138
      3.58957      6.22946     12.08319         0.001696      0.001361     -0.002340
      3.56887      6.13570     18.95608         0.013202      0.002910     -0.001930
      7.18836     -0.00946      1.72136         0.001072      0.002759     -0.002900
      7.19491      0.00145      8.64415        -0.003947      0.002386     -0.003377
      7.14201      0.00285     15.53481         0.000348      0.006542      0.005061
      2.41159     -0.00283      5.19969        -0.000068     -0.006389     -0.005037
     -2.41741      8.27101     12.09038         0.003613     -0.002449      0.003750
      2.36505      0.00944     19.01339        -0.001021     -0.002682      0.002480
     -3.55898      6.15224      1.76429        -0.008351     -0.003119     -0.008551
      5.95411      6.22598      8.64571         0.004563      0.001897     -0.001864
     -3.58017      6.20467     15.53862        -0.005081     -0.000349      0.006788
     -1.19444      2.06782      5.19592         0.004962      0.000155     -0.006678
     -1.17656      2.04652     12.08885        -0.004609     -0.002217      0.002087
     -1.21569      2.12034     18.97026         0.008272      0.003062      0.008268
     -0.00401      5.49528      6.92777        -0.003270      0.000392     -0.005919
     -0.00271      5.50606     13.81225        -0.002561      0.002402     -0.001152
     -0.02439      5.49876      0.01068         0.007168     -0.001914     -0.002276
      4.78029      2.76641      6.92230         0.002522     -0.002421      0.001258
      4.78160      2.77718     13.80677         0.003324     -0.000290      0.006038
      4.80189      2.77367     20.72396        -0.007195      0.001873      0.001545
      4.75965      2.70746      3.47253        -0.009678      0.004638     -0.011521
      4.77824      2.74888     10.40385        -0.003666     -0.004362     -0.000204
      4.76874      2.74160     17.27355        -0.005417     -0.000597      0.007586
      0.00877      5.53078      3.46100         0.005254      0.000655     -0.007619
     -0.00068      5.52363     10.33070         0.003481      0.004327      0.000321
      0.01788      5.56505     17.26199         0.009612     -0.004662      0.011646
      3.66816      0.24654      1.72725         0.003633      0.003455      0.005966
      3.67634      0.24683      8.63709        -0.001959      0.001082      0.003149
      3.66492      0.25112     15.55373         0.001201      0.004623     -0.001751
      1.11262      8.02132      5.18089        -0.001129     -0.003725      0.001433
      1.10117      8.02561     12.09746         0.001641     -0.001301     -0.002942
      1.10938      8.02587     19.00725        -0.003433     -0.003507     -0.005548
      7.50824      3.04051      1.73168        -0.003713     -0.001168      0.007173
      7.49819      3.05795      8.64492         0.002097      0.000427      0.000454
      7.49999      3.06299     15.55277        -0.001218      0.000765      0.000542
     -2.72234      5.20944      5.18179         0.001080     -0.000930     -0.000816
     -2.72066      5.21451     12.08964        -0.002934     -0.000452     -0.000206
     -2.73075      5.23200     19.00281         0.003588      0.001104     -0.006764
      3.16150      4.97451      1.71198         0.002120      0.000540      0.005839
      3.15522      4.96973      8.63797        -0.002733     -0.001057      0.002030
      3.15220      4.95274     15.53532         0.003897     -0.000381     -0.005537
      1.62537      3.31965      5.19922        -0.003986      0.000290      0.005244
      1.62229      3.30269     12.09660         0.003089      0.000948     -0.001440
      1.61596      3.29790     19.02258        -0.001845     -0.000724     -0.005611
      0.04827      0.00762      3.95872         0.001852      0.002494      0.002587
     -4.77659      8.26894     13.44675        -0.004353      0.002182      0.000069
      9.10467     -0.03487     20.02334        -0.002879     -0.001595     -0.001779
      0.44713      0.03466      0.71060         0.002601      0.001651      0.002265
      0.00199      0.00345      7.28784         0.004169     -0.002104     -0.000141
     -4.82302      8.26480     16.77585        -0.001883     -0.002493     -0.002957
 -----------------------------------------------------------------------------------
    total drift:                                0.001592      0.000300      0.000249


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -934.63088638 eV

  energy  without entropy=     -934.63088638  energy(sigma->0) =     -934.63088638
 
 d Force = 0.2037590E-03[ 0.132E-03, 0.275E-03]  d Energy = 0.2052724E-03-0.151E-05
 d Force =-0.2763159E+00[-0.276E+00,-0.277E+00]  d Ewald  =-0.2763163E+00 0.406E-06


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.05: real time    0.05


--------------------------------------------------------------------------------------------------------


 stress matrix after NEB project (eV)
    -46.91511      0.48334      0.18303
      0.48334    -43.86179     -0.28173
      0.18303     -0.28173    -45.81148
  FORCES: max atom, RMS     0.015803    0.007877
  FORCE total and by dimension    0.090494    0.014898
  Stress total and by dimension   78.894036   46.915108
 Conjugate gradient step on ions:
 trial-energy change:   -0.000205  1 .order   -0.000204   -0.000275   -0.000132
  (g-gl).g = 0.378E-03      g.g   = 0.312E-03  gl.gl    = 0.486E-03
 g(Force)  = 0.312E-03   g(Stress)= 0.000E+00 ortho     = 0.192E-04
 gamma     =   0.77644
 trial     =   0.84118
 opt step  =   1.61770  (harmonic =   1.61770) maximal distance =0.00243539
 next E    =  -934.630946   (d E  =  -0.00026)


--------------------------------------------------------------------------------------------------------


    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   :      61334.39 KBytes
  max/ min on nodes  :       5749.14       4788.36

    ORTHCH:  cpu time    0.24: real time    0.25
     LOOP+:  cpu time   10.64: real time   10.69


----------------------------------------- Iteration   80(   1)  ---------------------------------------


    POTLOK:  cpu time    0.03: real time    0.03
    SETDIJ:  cpu time    0.01: real time    0.01
     EDDAV:  cpu time    1.74: real time    1.75
       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    1.83: real time    1.83

 eigenvalue-minimisations  :  4176
 total energy-change (2. order) : 0.3372646E-03  (-0.1975941E-01)
 number of electron     863.9999984 magnetization 
 augmentation part      122.8602791 magnetization 

 Broyden mixing:
  rms(total) = 0.92435E-02    rms(broyden)= 0.92001E-02
  rms(prec ) = 0.94072E-02
  weight for this iteration     100.00

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      3158.96111844
  Ewald energy   TEWEN  =    -49542.71034106
  -Hartree energ DENC   =    -17289.04438880
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      3631.58572163
  PAW double counting   =    101746.02974374  -101742.27669323
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -8039.86199371
  atomic energy  EATOM  =     67142.68628395
  ---------------------------------------------------
  free energy    TOTEN  =      -934.63054904 eV

  energy without entropy =     -934.63054904  energy(sigma->0) =     -934.63054904


--------------------------------------------------------------------------------------------------------




----------------------------------------- Iteration   80(   2)  ---------------------------------------


    POTLOK:  cpu time    0.03: real time    0.03
    SETDIJ:  cpu time    0.01: real time    0.01
    EDDIAG:  cpu time    0.34: real time    0.34
  RMM-DIIS:  cpu time    0.72: real time    0.73
    ORTHCH:  cpu time    0.12: real time    0.12
       DOS:  cpu time    0.00: real time    0.00
    CHARGE:  cpu time    0.05: real time    0.04
    MIXING:  cpu time    0.00: real time    0.00
    --------------------------------------------
      LOOP:  cpu time    1.27: real time    1.28

 eigenvalue-minimisations  :  4176
 total energy-change (2. order) :-0.4575138E-03  (-0.5139318E-03)
 number of electron     863.9999984 magnetization 
 augmentation part      122.8601866 magnetization 

 Broyden mixing:
  rms(total) = 0.36149E-02    rms(broyden)= 0.36007E-02
  rms(prec ) = 0.38001E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.9697
  0.9697

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      3158.96111844
  Ewald energy   TEWEN  =    -49542.71034106
  -Hartree energ DENC   =    -17289.08039116
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      3631.58805596
  PAW double counting   =    101748.84955118  -101745.09692917
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -8039.82835470
  atomic energy  EATOM  =     67142.68628395
  ---------------------------------------------------
  free energy    TOTEN  =      -934.63100656 eV

  energy without entropy =     -934.63100656  energy(sigma->0) =     -934.63100656


--------------------------------------------------------------------------------------------------------




----------------------------------------- Iteration   80(   3)  ---------------------------------------


    POTLOK:  cpu time    0.03: real time    0.03
    SETDIJ:  cpu time    0.01: real time    0.01
    EDDIAG:  cpu time    0.34: real time    0.34
  RMM-DIIS:  cpu time    0.88: real time    0.89
    ORTHCH:  cpu time    0.12: real time    0.12
       DOS:  cpu time    0.00: real time    0.00
    CHARGE:  cpu time    0.04: real time    0.04
    MIXING:  cpu time    0.00: real time    0.00
    --------------------------------------------
      LOOP:  cpu time    1.42: real time    1.43

 eigenvalue-minimisations  :  5042
 total energy-change (2. order) : 0.3373637E-04  (-0.1692520E-04)
 number of electron     863.9999984 magnetization 
 augmentation part      122.8602011 magnetization 

 Broyden mixing:
  rms(total) = 0.22847E-02    rms(broyden)= 0.22828E-02
  rms(prec ) = 0.24162E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.6664
  1.0516  2.2812

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      3158.96111844
  Ewald energy   TEWEN  =    -49542.71034106
  -Hartree energ DENC   =    -17289.08638218
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      3631.58822660
  PAW double counting   =    101749.38229966  -101745.63030014
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -8039.82187809
  atomic energy  EATOM  =     67142.68628395
  ---------------------------------------------------
  free energy    TOTEN  =      -934.63097282 eV

  energy without entropy =     -934.63097282  energy(sigma->0) =     -934.63097282


--------------------------------------------------------------------------------------------------------




----------------------------------------- Iteration   80(   4)  ---------------------------------------


    POTLOK:  cpu time    0.03: real time    0.03
    SETDIJ:  cpu time    0.01: real time    0.01
    EDDIAG:  cpu time    0.34: real time    0.34
  RMM-DIIS:  cpu time    0.79: real time    0.79
    ORTHCH:  cpu time    0.12: real time    0.12
       DOS:  cpu time    0.00: real time    0.00
    CHARGE:  cpu time    0.04: real time    0.04
    MIXING:  cpu time    0.00: real time    0.00
    --------------------------------------------
      LOOP:  cpu time    1.34: real time    1.34

 eigenvalue-minimisations  :  4365
 total energy-change (2. order) : 0.8998235E-05  (-0.8738797E-05)
 number of electron     863.9999984 magnetization 
 augmentation part      122.8602858 magnetization 

 Broyden mixing:
  rms(total) = 0.73318E-03    rms(broyden)= 0.73236E-03
  rms(prec ) = 0.77453E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.3220
  2.2681  0.9865  0.7114

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      3158.96111844
  Ewald energy   TEWEN  =    -49542.71034106
  -Hartree energ DENC   =    -17289.09167754
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      3631.58824018
  PAW double counting   =    101750.17537594  -101746.42425360
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -8039.81571013
  atomic energy  EATOM  =     67142.68628395
  ---------------------------------------------------
  free energy    TOTEN  =      -934.63096382 eV

  energy without entropy =     -934.63096382  energy(sigma->0) =     -934.63096382


--------------------------------------------------------------------------------------------------------




----------------------------------------- Iteration   80(   5)  ---------------------------------------


    POTLOK:  cpu time    0.03: real time    0.03
    SETDIJ:  cpu time    0.01: real time    0.01
    EDDIAG:  cpu time    0.34: real time    0.34
  RMM-DIIS:  cpu time    0.72: real time    0.72
    ORTHCH:  cpu time    0.12: real time    0.12
       DOS:  cpu time    0.00: real time    0.00
    CHARGE:  cpu time    0.04: real time    0.04
    MIXING:  cpu time    0.00: real time    0.00
    --------------------------------------------
      LOOP:  cpu time    1.26: real time    1.27

 eigenvalue-minimisations  :  3610
 total energy-change (2. order) : 0.1425244E-05  (-0.6079778E-06)
 number of electron     863.9999984 magnetization 
 augmentation part      122.8602749 magnetization 

 Broyden mixing:
  rms(total) = 0.46664E-03    rms(broyden)= 0.46659E-03
  rms(prec ) = 0.49174E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.4590
  2.1855  0.8890  1.4752  1.2862

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      3158.96111844
  Ewald energy   TEWEN  =    -49542.71034106
  -Hartree energ DENC   =    -17289.09340424
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      3631.58839177
  PAW double counting   =    101750.26015270  -101746.50907831
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -8039.81408564
  atomic energy  EATOM  =     67142.68628395
  ---------------------------------------------------
  free energy    TOTEN  =      -934.63096240 eV

  energy without entropy =     -934.63096240  energy(sigma->0) =     -934.63096240


--------------------------------------------------------------------------------------------------------




----------------------------------------- Iteration   80(   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    0.83: 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    1.34

 eigenvalue-minimisations  :  4401
 total energy-change (2. order) :-0.1517474E-06  (-0.8892415E-06)
 number of electron     863.9999984 magnetization 
 augmentation part      122.8602749 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      3158.96111844
  Ewald energy   TEWEN  =    -49542.71034106
  -Hartree energ DENC   =    -17289.09514254
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      3631.58858007
  PAW double counting   =    101750.46425240  -101746.71320170
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -8039.81251211
  atomic energy  EATOM  =     67142.68628395
  ---------------------------------------------------
  free energy    TOTEN  =      -934.63096255 eV

  energy without entropy =     -934.63096255  energy(sigma->0) =     -934.63096255


--------------------------------------------------------------------------------------------------------




 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 -71.5102       2 -71.4747       3 -71.4844       4 -71.4844       5 -71.4744
       6 -71.5098       7 -71.5029       8 -71.4675       9 -71.4904      10 -71.4898
      11 -71.4669      12 -71.5022      13 -71.4900      14 -71.4647      15 -71.5077
      16 -71.5072      17 -71.4639      18 -71.4889      19 -71.4697      20 -71.4927
      21 -71.4972      22 -71.4982      23 -71.4929      24 -71.4699      25 -71.4880
      26 -71.4950      27 -71.5302      28 -71.5309      29 -71.4952      30 -71.4883
      31 -71.5036      32 -71.4893      33 -71.5029      34 -71.5033      35 -71.4898
      36 -71.5044      37 -71.7474      38 -71.7382      39 -71.6925      40 -71.6942
      41 -71.7391      42 -71.7491      43 -71.7274      44 -71.7355      45 -71.7094
      46 -71.7115      47 -71.7366      48 -71.7293      49 -71.7063      50 -71.7337
      51 -71.7104      52 -71.7123      53 -71.7351      54 -71.7081      55 -71.6941
      56 -71.6992      57 -71.6983      58 -71.6972      59 -71.6983      60 -71.6929
      61 -71.7461      62 -71.7005      63 -71.6928      64 -71.6924      65 -71.6996
      66 -71.7454      67 -71.7298      68 -71.6970      69 -71.6992      70 -71.6983
      71 -71.6965      72 -71.7292      73 -71.3032      74 -71.0943      75 -71.1461
      76 -71.1465      77 -71.0940      78 -71.3035      79 -44.6503      80 -44.5949
      81 -44.6212      82 -44.6214      83 -44.5949      84 -44.6506      85 -44.7023
      86 -44.6063      87 -44.6105      88 -44.6108      89 -44.6063      90 -44.7024
      91 -44.6070      92 -44.5910      93 -44.6311      94 -44.6315      95 -44.5908
      96 -44.6068      97 -44.7953      98 -44.9550      99 -44.8723     100 -44.9564
     101 -44.7965     102 -44.8742     103 -44.8319     104 -44.8717     105 -44.9011
     106 -44.8995     107 -44.8706     108 -44.8303     109 -86.5536     110 -86.5463
     111 -86.5378     112 -86.5379     113 -86.5463     114 -86.5535     115 -86.5767
     116 -86.5465     117 -86.5358     118 -86.5359     119 -86.5463     120 -86.5767
     121 -86.5587     122 -86.5449     123 -86.5479     124 -86.5479     125 -86.5448
     126 -86.5587     127 -35.7943     128 -35.7711     129 -36.1904     130 -36.1902
     131 -35.7721     132 -35.7943
 
 
 
 E-fermi :   2.0522     XC(G=0): -10.0062     alpha+bet :-11.5698


 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -36.0630      2.00000
      2     -36.0617      2.00000
      3     -36.0157      2.00000
      4     -36.0141      2.00000
      5     -35.9929      2.00000
      6     -35.9918      2.00000
      7     -35.9893      2.00000
      8     -35.9875      2.00000
      9     -35.9500      2.00000
     10     -35.9484      2.00000
     11     -35.9188      2.00000
     12     -35.9177      2.00000
     13     -35.8213      2.00000
     14     -35.8212      2.00000
     15     -35.7787      2.00000
     16     -35.7784      2.00000
     17     -35.7543      2.00000
     18     -35.7539      2.00000
     19     -35.7444      2.00000
     20     -35.7441      2.00000
     21     -35.7371      2.00000
     22     -35.7369      2.00000
     23     -35.7352      2.00000
     24     -35.7350      2.00000
     25     -35.7293      2.00000
     26     -35.7287      2.00000
     27     -35.7187      2.00000
     28     -35.7185      2.00000
     29     -35.7145      2.00000
     30     -35.7137      2.00000
     31     -18.3177      2.00000
     32     -18.2994      2.00000
     33     -18.2963      2.00000
     34     -18.2797      2.00000
     35     -18.2697      2.00000
     36     -18.2587      2.00000
     37     -18.2581      2.00000
     38     -18.2470      2.00000
     39     -18.2469      2.00000
     40     -18.2248      2.00000
     41     -18.2208      2.00000
     42     -18.1718      2.00000
     43     -18.1667      2.00000
     44     -18.1578      2.00000
     45     -18.1512      2.00000
     46     -18.1510      2.00000
     47     -18.0739      2.00000
     48     -18.0638      2.00000
     49     -17.5649      2.00000
     50     -17.4509      2.00000
     51     -17.4451      2.00000
     52     -17.2989      2.00000
     53     -17.2897      2.00000
     54     -17.2772      2.00000
     55     -17.2445      2.00000
     56     -17.2427      2.00000
     57     -17.2355      2.00000
     58     -17.2337      2.00000
     59     -17.2309      2.00000
     60     -17.2289      2.00000
     61     -17.2087      2.00000
     62     -17.1828      2.00000
     63     -17.1824      2.00000
     64     -17.1798      2.00000
     65     -17.1795      2.00000
     66     -17.1736      2.00000
     67     -17.1596      2.00000
     68     -17.1488      2.00000
     69     -17.1318      2.00000
     70     -17.1138      2.00000
     71     -17.1074      2.00000
     72     -17.1019      2.00000
     73     -17.0874      2.00000
     74     -17.0838      2.00000
     75     -17.0815      2.00000
     76     -17.0805      2.00000
     77     -17.0792      2.00000
     78     -17.0735      2.00000
     79     -17.0720      2.00000
     80     -17.0550      2.00000
     81     -17.0510      2.00000
     82     -17.0453      2.00000
     83     -17.0439      2.00000
     84     -17.0389      2.00000
     85     -17.0354      2.00000
     86     -17.0282      2.00000
     87     -17.0256      2.00000
     88     -17.0040      2.00000
     89     -16.9926      2.00000
     90     -16.9616      2.00000
     91     -16.9601      2.00000
     92     -16.9503      2.00000
     93     -16.9340      2.00000
     94     -16.9264      2.00000
     95     -16.9180      2.00000
     96     -16.9177      2.00000
     97     -16.9060      2.00000
     98     -16.8974      2.00000
     99     -16.8940      2.00000
    100     -16.8881      2.00000
    101     -16.8876      2.00000
    102     -16.8841      2.00000
    103     -16.8793      2.00000
    104     -16.8779      2.00000
    105     -16.8741      2.00000
    106     -16.8688      2.00000
    107     -16.8639      2.00000
    108     -16.8622      2.00000
    109     -16.8565      2.00000
    110     -16.8524      2.00000
    111     -16.8508      2.00000
    112     -16.8469      2.00000
    113     -16.8448      2.00000
    114     -16.8422      2.00000
    115     -16.8351      2.00000
    116     -16.8064      2.00000
    117     -16.8043      2.00000
    118     -16.7919      2.00000
    119     -16.7829      2.00000
    120     -16.7792      2.00000
    121     -16.7730      2.00000
    122     -16.7343      2.00000
    123     -16.7267      2.00000
    124     -16.6991      2.00000
    125     -16.6949      2.00000
    126     -16.6936      2.00000
    127     -16.6874      2.00000
    128     -16.6861      2.00000
    129     -16.6850      2.00000
    130     -16.6748      2.00000
    131     -16.6468      2.00000
    132     -16.6440      2.00000
    133     -16.6375      2.00000
    134     -16.6257      2.00000
    135     -16.6148      2.00000
    136     -16.6137      2.00000
    137     -16.6005      2.00000
    138     -16.5962      2.00000
    139     -15.5863      2.00000
    140     -15.4430      2.00000
    141     -15.4422      2.00000
    142     -15.4339      2.00000
    143     -15.4230      2.00000
    144     -15.3908      2.00000
    145     -15.3808      2.00000
    146     -15.3804      2.00000
    147     -15.3732      2.00000
    148     -15.3563      2.00000
    149     -15.3520      2.00000
    150     -15.3463      2.00000
    151     -15.3256      2.00000
    152     -15.3189      2.00000
    153     -15.3150      2.00000
    154     -15.3056      2.00000
    155     -15.2474      2.00000
    156     -15.2429      2.00000
    157     -15.2382      2.00000
    158     -15.2333      2.00000
    159     -15.2297      2.00000
    160     -15.2244      2.00000
    161     -15.2191      2.00000
    162     -15.2047      2.00000
    163     -15.2043      2.00000
    164     -15.1921      2.00000
    165     -15.1893      2.00000
    166     -15.1864      2.00000
    167     -15.1809      2.00000
    168     -15.1789      2.00000
    169     -15.1718      2.00000
    170     -15.1698      2.00000
    171     -15.1694      2.00000
    172     -15.1627      2.00000
    173     -15.1446      2.00000
    174     -15.1418      2.00000
    175     -15.1096      2.00000
    176     -15.1020      2.00000
    177     -15.0922      2.00000
    178     -15.0871      2.00000
    179     -15.0831      2.00000
    180     -15.0824      2.00000
    181     -15.0808      2.00000
    182     -15.0599      2.00000
    183     -15.0561      2.00000
    184     -15.0438      2.00000
    185     -15.0399      2.00000
    186     -15.0351      2.00000
    187     -15.0335      2.00000
    188     -15.0150      2.00000
    189     -15.0113      2.00000
    190     -14.9575      2.00000
    191     -14.9514      2.00000
    192     -14.9493      2.00000
    193     -14.9319      2.00000
    194     -14.7942      2.00000
    195     -14.7437      2.00000
    196     -14.7178      2.00000
    197     -14.6573      2.00000
    198     -14.6442      2.00000
    199      -5.3273      2.00000
    200      -5.1838      2.00000
    201      -5.1764      2.00000
    202      -4.9995      2.00000
    203      -4.9965      2.00000
    204      -4.9344      2.00000
    205      -4.9257      2.00000
    206      -4.9150      2.00000
    207      -4.9055      2.00000
    208      -4.9049      2.00000
    209      -4.8946      2.00000
    210      -4.8498      2.00000
    211      -4.8448      2.00000
    212      -4.8276      2.00000
    213      -4.8233      2.00000
    214      -4.8206      2.00000
    215      -4.8205      2.00000
    216      -4.8160      2.00000
    217      -3.2807      2.00000
    218      -3.1323      2.00000
    219      -3.0792      2.00000
    220      -3.0734      2.00000
    221      -3.0329      2.00000
    222      -3.0207      2.00000
    223      -3.0190      2.00000
    224      -3.0189      2.00000
    225      -3.0035      2.00000
    226      -2.9940      2.00000
    227      -2.9939      2.00000
    228      -2.9800      2.00000
    229      -2.9769      2.00000
    230      -2.9730      2.00000
    231      -2.9651      2.00000
    232      -2.9340      2.00000
    233      -2.9300      2.00000
    234      -2.9278      2.00000
    235      -2.8656      2.00000
    236      -2.8427      2.00000
    237      -2.8173      2.00000
    238      -2.7793      2.00000
    239      -2.7737      2.00000
    240      -2.7525      2.00000
    241      -2.7492      2.00000
    242      -2.7222      2.00000
    243      -2.6879      2.00000
    244      -2.6589      2.00000
    245      -2.6515      2.00000
    246      -2.6411      2.00000
    247      -2.6392      2.00000
    248      -2.6325      2.00000
    249      -2.6040      2.00000
    250      -2.6014      2.00000
    251      -2.5738      2.00000
    252      -2.5597      2.00000
    253      -2.5533      2.00000
    254      -2.5488      2.00000
    255      -2.5455      2.00000
    256      -2.5444      2.00000
    257      -2.4889      2.00000
    258      -2.4829      2.00000
    259      -2.4716      2.00000
    260      -2.4647      2.00000
    261      -2.4610      2.00000
    262      -2.4535      2.00000
    263      -2.4416      2.00000
    264      -2.4342      2.00000
    265      -2.4209      2.00000
    266      -2.4199      2.00000
    267      -2.4137      2.00000
    268      -2.4112      2.00000
    269      -2.4007      2.00000
    270      -2.3579      2.00000
    271      -2.3391      2.00000
    272      -2.3178      2.00000
    273      -2.3144      2.00000
    274      -2.1490      2.00000
    275      -1.8727      2.00000
    276      -1.7592      2.00000
    277      -1.1037      2.00000
    278      -1.0832      2.00000
    279      -1.0821      2.00000
    280      -1.0656      2.00000
    281      -1.0466      2.00000
    282      -1.0138      2.00000
    283      -0.8832      2.00000
    284      -0.8713      2.00000
    285      -0.8692      2.00000
    286      -0.8613      2.00000
    287      -0.7940      2.00000
    288      -0.7864      2.00000
    289      -0.7399      2.00000
    290      -0.7375      2.00000
    291      -0.7172      2.00000
    292      -0.6929      2.00000
    293      -0.6853      2.00000
    294      -0.6789      2.00000
    295      -0.6760      2.00000
    296      -0.6692      2.00000
    297      -0.6586      2.00000
    298      -0.6151      2.00000
    299      -0.5303      2.00000
    300      -0.5190      2.00000
    301      -0.5107      2.00000
    302      -0.5066      2.00000
    303      -0.5065      2.00000
    304      -0.4951      2.00000
    305      -0.4892      2.00000
    306      -0.4679      2.00000
    307      -0.4634      2.00000
    308      -0.4625      2.00000
    309      -0.4599      2.00000
    310      -0.4499      2.00000
    311      -0.4384      2.00000
    312      -0.4045      2.00000
    313      -0.3989      2.00000
    314      -0.3885      2.00000
    315      -0.3694      2.00000
    316      -0.3552      2.00000
    317      -0.3534      2.00000
    318      -0.3470      2.00000
    319      -0.3468      2.00000
    320      -0.3288      2.00000
    321      -0.3136      2.00000
    322      -0.3085      2.00000
    323      -0.2977      2.00000
    324      -0.2788      2.00000
    325      -0.2683      2.00000
    326      -0.2659      2.00000
    327      -0.2621      2.00000
    328      -0.2455      2.00000
    329      -0.0635      2.00000
    330      -0.0540      2.00000
    331       0.0116      2.00000
    332       0.0222      2.00000
    333       0.0396      2.00000
    334       0.0444      2.00000
    335       0.0470      2.00000
    336       0.0486      2.00000
    337       0.0506      2.00000
    338       0.0936      2.00000
    339       0.1042      2.00000
    340       0.1237      2.00000
    341       0.1239      2.00000
    342       0.1285      2.00000
    343       0.1400      2.00000
    344       0.1767      2.00000
    345       0.1797      2.00000
    346       0.1830      2.00000
    347       0.1926      2.00000
    348       0.1983      2.00000
    349       0.2026      2.00000
    350       0.2040      2.00000
    351       0.2340      2.00000
    352       0.2364      2.00000
    353       0.2526      2.00000
    354       0.2671      2.00000
    355       0.2728      2.00000
    356       0.2823      2.00000
    357       0.2858      2.00000
    358       0.3037      2.00000
    359       0.3780      2.00000
    360       0.3914      2.00000
    361       0.3993      2.00000
    362       0.4044      2.00000
    363       0.4258      2.00000
    364       0.4577      2.00000
    365       0.4695      2.00000
    366       0.6834      2.00000
    367       0.8797      2.00000
    368       0.8873      2.00000
    369       0.9305      2.00000
    370       0.9344      2.00000
    371       0.9499      2.00000
    372       0.9656      2.00000
    373       0.9727      2.00000
    374       0.9740      2.00000
    375       0.9921      2.00000
    376       0.9956      2.00000
    377       1.0193      2.00000
    378       1.0323      2.00000
    379       1.0645      2.00000
    380       1.1177      2.00000
    381       1.1372      2.00000
    382       1.1850      2.00000
    383       1.1920      2.00000
    384       1.2090      2.00000
    385       1.2422      2.00000
    386       1.2496      2.00000
    387       1.2503      2.00000
    388       1.2528      2.00000
    389       1.2535      2.00000
    390       1.2617      2.00000
    391       1.2644      2.00000
    392       1.2704      2.00000
    393       1.2964      2.00000
    394       1.3040      2.00000
    395       1.3078      2.00000
    396       1.3106      2.00000
    397       1.3164      2.00000
    398       1.3374      2.00000
    399       1.3575      2.00000
    400       1.3776      2.00000
    401       1.3867      2.00000
    402       1.3926      2.00000
    403       1.3966      2.00000
    404       1.4214      2.00000
    405       1.4265      2.00000
    406       1.4502      2.00000
    407       1.4509      2.00000
    408       1.4859      2.00000
    409       1.4892      2.00000
    410       1.5281      2.00000
    411       1.5378      2.00000
    412       1.5485      2.00000
    413       1.5614      2.00000
    414       1.5763      2.00000
    415       1.6243      2.00000
    416       1.6292      2.00000
    417       1.6496      2.00000
    418       1.6548      2.00000
    419       1.6598      2.00000
    420       1.6727      2.00000
    421       1.6832      2.00000
    422       1.6947      2.00000
    423       1.6983      2.00000
    424       1.7171      2.00000
    425       1.7249      2.00000
    426       1.7289      2.00000
    427       1.7295      2.00000
    428       1.7415      2.00000
    429       1.7712      2.00000
    430       1.7786      2.00000
    431       1.8025      2.00000
    432       1.8079      2.00000
    433       7.1087      0.00000
    434       7.7326      0.00000
    435       7.7776      0.00000
    436       8.1711      0.00000
    437       8.3955      0.00000
    438       8.4774      0.00000
    439       8.4984      0.00000
    440       8.5085      0.00000
    441       8.5461      0.00000
    442       8.5666      0.00000
    443       8.5757      0.00000
    444       8.5823      0.00000
    445       8.5835      0.00000
    446       8.6363      0.00000
    447       8.6393      0.00000
    448       8.6547      0.00000
    449       8.6848      0.00000
    450       8.7067      0.00000
    451       8.7146      0.00000
    452       8.7202      0.00000
    453       8.7218      0.00000
    454       8.7305      0.00000
    455       8.7401      0.00000
    456       8.7713      0.00000
    457       8.8676      0.00000
    458       8.9290      0.00000
    459       8.9310      0.00000
    460       8.9612      0.00000
    461       9.0259      0.00000
    462       9.0318      0.00000
    463       9.0348      0.00000
    464       9.0443      0.00000
    465       9.0561      0.00000
    466       9.0657      0.00000
    467       9.0678      0.00000
    468       9.0836      0.00000
    469       9.0964      0.00000
    470       9.1354      0.00000
    471       9.1448      0.00000
    472       9.1680      0.00000
    473       9.1871      0.00000
    474       9.2068      0.00000
    475       9.2245      0.00000
    476       9.2406      0.00000
    477       9.2416      0.00000
    478       9.2517      0.00000
    479       9.2524      0.00000
    480       9.2610      0.00000
    481       9.2732      0.00000
    482       9.2733      0.00000
    483       9.2859      0.00000
    484       9.2932      0.00000
    485       9.3073      0.00000
    486       9.3345      0.00000
    487       9.3583      0.00000
    488       9.3719      0.00000
    489       9.3854      0.00000
    490       9.4716      0.00000
    491       9.5029      0.00000
    492       9.5052      0.00000
    493       9.5114      0.00000
    494       9.5128      0.00000
    495       9.5141      0.00000
    496       9.5398      0.00000
    497       9.5422      0.00000
    498       9.5517      0.00000
    499       9.5603      0.00000
    500       9.5649      0.00000
    501       9.5681      0.00000
    502       9.5755      0.00000
    503       9.6031      0.00000
    504       9.6044      0.00000
    505       9.6060      0.00000
    506       9.6343      0.00000
    507       9.6435      0.00000
    508       9.6442      0.00000
    509       9.6494      0.00000
    510       9.6542      0.00000
    511       9.6586      0.00000
    512       9.6824      0.00000
    513       9.6937      0.00000
    514       9.7035      0.00000
    515       9.7179      0.00000
    516       9.7235      0.00000
    517       9.7282      0.00000
    518       9.7659      0.00000
    519       9.7661      0.00000
    520       9.7903      0.00000
    521       9.8155      0.00000
    522       9.8196      0.00000

 k-point     2 :       0.5000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -36.0630      2.00000
      2     -36.0617      2.00000
      3     -36.0157      2.00000
      4     -36.0141      2.00000
      5     -35.9929      2.00000
      6     -35.9918      2.00000
      7     -35.9893      2.00000
      8     -35.9875      2.00000
      9     -35.9500      2.00000
     10     -35.9484      2.00000
     11     -35.9188      2.00000
     12     -35.9177      2.00000
     13     -35.8213      2.00000
     14     -35.8212      2.00000
     15     -35.7787      2.00000
     16     -35.7784      2.00000
     17     -35.7543      2.00000
     18     -35.7539      2.00000
     19     -35.7444      2.00000
     20     -35.7441      2.00000
     21     -35.7371      2.00000
     22     -35.7369      2.00000
     23     -35.7352      2.00000
     24     -35.7350      2.00000
     25     -35.7293      2.00000
     26     -35.7287      2.00000
     27     -35.7187      2.00000
     28     -35.7186      2.00000
     29     -35.7145      2.00000
     30     -35.7137      2.00000
     31     -18.3070      2.00000
     32     -18.3065      2.00000
     33     -18.2953      2.00000
     34     -18.2881      2.00000
     35     -18.2849      2.00000
     36     -18.2814      2.00000
     37     -18.2490      2.00000
     38     -18.2465      2.00000
     39     -18.2346      2.00000
     40     -18.2299      2.00000
     41     -18.2160      2.00000
     42     -18.2144      2.00000
     43     -18.1659      2.00000
     44     -18.1596      2.00000
     45     -18.1267      2.00000
     46     -18.1244      2.00000
     47     -18.1210      2.00000
     48     -18.0267      2.00000
     49     -17.4150      2.00000
     50     -17.3931      2.00000
     51     -17.3709      2.00000
     52     -17.3668      2.00000
     53     -17.3495      2.00000
     54     -17.3431      2.00000
     55     -17.2589      2.00000
     56     -17.2474      2.00000
     57     -17.2418      2.00000
     58     -17.2381      2.00000
     59     -17.2242      2.00000
     60     -17.2166      2.00000
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    206      -4.9294      2.00000
    207      -4.9251      2.00000
    208      -4.9213      2.00000
    209      -4.9125      2.00000
    210      -4.9058      2.00000
    211      -4.8572      2.00000
    212      -4.8395      2.00000
    213      -4.8304      2.00000
    214      -4.7920      2.00000
    215      -4.7821      2.00000
    216      -4.7415      2.00000
    217      -3.3121      2.00000
    218      -3.3023      2.00000
    219      -3.2405      2.00000
    220      -3.2264      2.00000
    221      -3.2039      2.00000
    222      -3.1959      2.00000
    223      -3.1743      2.00000
    224      -2.9971      2.00000
    225      -2.9846      2.00000
    226      -2.9749      2.00000
    227      -2.9709      2.00000
    228      -2.9567      2.00000
    229      -2.9533      2.00000
    230      -2.9105      2.00000
    231      -2.8959      2.00000
    232      -2.8887      2.00000
    233      -2.8709      2.00000
    234      -2.8653      2.00000
    235      -2.8586      2.00000
    236      -2.8468      2.00000
    237      -2.8420      2.00000
    238      -2.8256      2.00000
    239      -2.8189      2.00000
    240      -2.8052      2.00000
    241      -2.7926      2.00000
    242      -2.7921      2.00000
    243      -2.7525      2.00000
    244      -2.6760      2.00000
    245      -2.6601      2.00000
    246      -2.6477      2.00000
    247      -2.6339      2.00000
    248      -2.6185      2.00000
    249      -2.6153      2.00000
    250      -2.6076      2.00000
    251      -2.5871      2.00000
    252      -2.5805      2.00000
    253      -2.5610      2.00000
    254      -2.5372      2.00000
    255      -2.4913      2.00000
    256      -2.4743      2.00000
    257      -2.4648      2.00000
    258      -2.4513      2.00000
    259      -2.4491      2.00000
    260      -2.4345      2.00000
    261      -2.4254      2.00000
    262      -2.4195      2.00000
    263      -2.4156      2.00000
    264      -2.3726      2.00000
    265      -2.3703      2.00000
    266      -2.3475      2.00000
    267      -2.3467      2.00000
    268      -2.3345      2.00000
    269      -2.3318      2.00000
    270      -2.3208      2.00000
    271      -2.2809      2.00000
    272      -2.2743      2.00000
    273      -2.2075      2.00000
    274      -2.1417      2.00000
    275      -1.8744      2.00000
    276      -1.7351      2.00000
    277      -1.0636      2.00000
    278      -1.0019      2.00000
    279      -0.9915      2.00000
    280      -0.9794      2.00000
    281      -0.9790      2.00000
    282      -0.9775      2.00000
    283      -0.9526      2.00000
    284      -0.8398      2.00000
    285      -0.8369      2.00000
    286      -0.8143      2.00000
    287      -0.8017      2.00000
    288      -0.7988      2.00000
    289      -0.7770      2.00000
    290      -0.7745      2.00000
    291      -0.7517      2.00000
    292      -0.6840      2.00000
    293      -0.6762      2.00000
    294      -0.6171      2.00000
    295      -0.6129      2.00000
    296      -0.5942      2.00000
    297      -0.5808      2.00000
    298      -0.5779      2.00000
    299      -0.5642      2.00000
    300      -0.5512      2.00000
    301      -0.5485      2.00000
    302      -0.5361      2.00000
    303      -0.5245      2.00000
    304      -0.4900      2.00000
    305      -0.4852      2.00000
    306      -0.4828      2.00000
    307      -0.4723      2.00000
    308      -0.4681      2.00000
    309      -0.4589      2.00000
    310      -0.4536      2.00000
    311      -0.4315      2.00000
    312      -0.4251      2.00000
    313      -0.4155      2.00000
    314      -0.3997      2.00000
    315      -0.3969      2.00000
    316      -0.3501      2.00000
    317      -0.3454      2.00000
    318      -0.3334      2.00000
    319      -0.3200      2.00000
    320      -0.3148      2.00000
    321      -0.3087      2.00000
    322      -0.2983      2.00000
    323      -0.2818      2.00000
    324      -0.2531      2.00000
    325      -0.2492      2.00000
    326      -0.2439      2.00000
    327      -0.2088      2.00000
    328      -0.1973      2.00000
    329      -0.1945      2.00000
    330      -0.1551      2.00000
    331      -0.1044      2.00000
    332      -0.0921      2.00000
    333      -0.0500      2.00000
    334      -0.0469      2.00000
    335      -0.0439      2.00000
    336      -0.0318      2.00000
    337       0.0256      2.00000
    338       0.0465      2.00000
    339       0.0636      2.00000
    340       0.0946      2.00000
    341       0.1125      2.00000
    342       0.1160      2.00000
    343       0.1515      2.00000
    344       0.1537      2.00000
    345       0.1625      2.00000
    346       0.1636      2.00000
    347       0.1720      2.00000
    348       0.1856      2.00000
    349       0.2061      2.00000
    350       0.2187      2.00000
    351       0.2262      2.00000
    352       0.2336      2.00000
    353       0.2732      2.00000
    354       0.3084      2.00000
    355       0.3131      2.00000
    356       0.3361      2.00000
    357       0.3364      2.00000
    358       0.4206      2.00000
    359       0.4337      2.00000
    360       0.4559      2.00000
    361       0.4761      2.00000
    362       0.4950      2.00000
    363       0.5031      2.00000
    364       0.5086      2.00000
    365       0.5174      2.00000
    366       0.5620      2.00000
    367       0.8403      2.00000
    368       0.8819      2.00000
    369       0.9160      2.00000
    370       0.9264      2.00000
    371       0.9365      2.00000
    372       0.9604      2.00000
    373       0.9958      2.00000
    374       1.0419      2.00000
    375       1.0631      2.00000
    376       1.0658      2.00000
    377       1.0916      2.00000
    378       1.1025      2.00000
    379       1.1387      2.00000
    380       1.1486      2.00000
    381       1.1547      2.00000
    382       1.1720      2.00000
    383       1.1768      2.00000
    384       1.1823      2.00000
    385       1.1878      2.00000
    386       1.2136      2.00000
    387       1.2297      2.00000
    388       1.2299      2.00000
    389       1.2421      2.00000
    390       1.2431      2.00000
    391       1.2568      2.00000
    392       1.2736      2.00000
    393       1.2934      2.00000
    394       1.2975      2.00000
    395       1.3098      2.00000
    396       1.3177      2.00000
    397       1.3342      2.00000
    398       1.3435      2.00000
    399       1.3489      2.00000
    400       1.3643      2.00000
    401       1.3761      2.00000
    402       1.3872      2.00000
    403       1.4061      2.00000
    404       1.4093      2.00000
    405       1.4354      2.00000
    406       1.4432      2.00000
    407       1.4696      2.00000
    408       1.4739      2.00000
    409       1.4851      2.00000
    410       1.4854      2.00000
    411       1.5067      2.00000
    412       1.5194      2.00000
    413       1.5465      2.00000
    414       1.5532      2.00000
    415       1.5533      2.00000
    416       1.5693      2.00000
    417       1.5694      2.00000
    418       1.5855      2.00000
    419       1.5940      2.00000
    420       1.6036      2.00000
    421       1.6128      2.00000
    422       1.6274      2.00000
    423       1.6354      2.00000
    424       1.6613      2.00000
    425       1.6674      2.00000
    426       1.7379      2.00000
    427       1.7708      2.00000
    428       1.7839      2.00000
    429       1.7979      2.00000
    430       1.7999      2.00000
    431       1.8048      2.00000
    432       1.8147      2.00000
    433       7.6553      0.00000
    434       8.1100      0.00000
    435       8.1508      0.00000
    436       8.1815      0.00000
    437       8.1910      0.00000
    438       8.4227      0.00000
    439       8.4400      0.00000
    440       8.4494      0.00000
    441       8.4681      0.00000
    442       8.4796      0.00000
    443       8.5209      0.00000
    444       8.5504      0.00000
    445       8.5523      0.00000
    446       8.6033      0.00000
    447       8.6318      0.00000
    448       8.6549      0.00000
    449       8.6612      0.00000
    450       8.7603      0.00000
    451       8.7723      0.00000
    452       8.7908      0.00000
    453       8.8247      0.00000
    454       8.8485      0.00000
    455       8.8687      0.00000
    456       8.8722      0.00000
    457       8.8954      0.00000
    458       8.9049      0.00000
    459       8.9229      0.00000
    460       8.9324      0.00000
    461       8.9407      0.00000
    462       8.9763      0.00000
    463       8.9782      0.00000
    464       8.9896      0.00000
    465       9.0250      0.00000
    466       9.0755      0.00000
    467       9.0756      0.00000
    468       9.0900      0.00000
    469       9.1282      0.00000
    470       9.1459      0.00000
    471       9.1469      0.00000
    472       9.1597      0.00000
    473       9.1635      0.00000
    474       9.1767      0.00000
    475       9.2175      0.00000
    476       9.2287      0.00000
    477       9.2317      0.00000
    478       9.2466      0.00000
    479       9.2605      0.00000
    480       9.2784      0.00000
    481       9.3028      0.00000
    482       9.3226      0.00000
    483       9.3246      0.00000
    484       9.3463      0.00000
    485       9.3531      0.00000
    486       9.3550      0.00000
    487       9.3667      0.00000
    488       9.3785      0.00000
    489       9.3910      0.00000
    490       9.4041      0.00000
    491       9.4072      0.00000
    492       9.4145      0.00000
    493       9.4344      0.00000
    494       9.4367      0.00000
    495       9.4421      0.00000
    496       9.4444      0.00000
    497       9.4597      0.00000
    498       9.4637      0.00000
    499       9.4778      0.00000
    500       9.4863      0.00000
    501       9.4926      0.00000
    502       9.4997      0.00000
    503       9.5163      0.00000
    504       9.5479      0.00000
    505       9.5574      0.00000
    506       9.5796      0.00000
    507       9.5855      0.00000
    508       9.6124      0.00000
    509       9.6414      0.00000
    510       9.6517      0.00000
    511       9.6727      0.00000
    512       9.6926      0.00000
    513       9.7092      0.00000
    514       9.7121      0.00000
    515       9.7354      0.00000
    516       9.7516      0.00000
    517       9.7585      0.00000
    518       9.7858      0.00000
    519       9.8093      0.00000
    520       9.8357      0.00000
    521       9.8391      0.00000
    522       9.8670      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
 12.377 -15.075   0.024  -0.065  -0.044  -0.030   0.081   0.055
-15.075  18.382  -0.030   0.082   0.056   0.038  -0.104  -0.070
  0.024  -0.030  -8.568   0.026   0.021  10.310  -0.034  -0.027
 -0.065   0.082   0.026  -8.643  -0.054  -0.034  10.410   0.073
 -0.044   0.056   0.021  -0.054  -8.601  -0.027   0.073  10.353
 -0.030   0.038  10.310  -0.034  -0.027 -12.256   0.046   0.037
  0.081  -0.104  -0.034  10.410   0.073   0.046 -12.391  -0.098
  0.055  -0.070  -0.027   0.073  10.353   0.037  -0.098 -12.315
 total augmentation occupancy for first ion, spin component:           1
  2.917   0.521  -0.089   0.245   0.169  -0.038   0.108   0.074
  0.521   0.138  -0.084   0.230   0.156  -0.021   0.060   0.041
 -0.089  -0.084   2.209  -0.037  -0.044   0.262  -0.036  -0.031
  0.245   0.230  -0.037   2.372   0.112  -0.036   0.374   0.081
  0.169   0.156  -0.044   0.112   2.263  -0.031   0.081   0.308
 -0.038  -0.021   0.262  -0.036  -0.031   0.036  -0.011  -0.009
  0.108   0.060  -0.036   0.374   0.081  -0.011   0.069   0.024
  0.074   0.041  -0.031   0.081   0.308  -0.009   0.024   0.049


------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.05: real time    0.04
    FORLOC:  cpu time    0.01: real time    0.01
    FORNL :  cpu time    0.44: real time    0.44
    STRESS:  cpu time    1.33: real time    1.34
    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  3158.96112  3158.96112  3158.96112
  Ewald  -16827.62928-16859.87121-15855.67868    20.01589    34.76532   -48.69844
  Hartree  5623.57677  5607.22455  6058.29065     9.72205    19.13949    -9.48786
  E(xc)   -4053.13106 -4053.27924 -4048.54327     0.06247     0.02641    -0.27223
  Local   -2057.02091 -2014.61247 -3385.10196   -28.69319   -53.92691    41.23473
  n-local -2180.11921 -2181.06782 -2195.69859    -0.03956     0.47982     0.71080
  augment  1163.89096  1164.40155  1164.15308    -0.02253    -0.04187     1.00944
  Kinetic 15124.56727 15134.38977 15057.86437    -0.55596    -0.73525    15.68858
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total     -46.90434   -43.85375   -45.75327     0.48916    -0.29299     0.18501
  in kB     -45.86648   -42.88340   -44.74089     0.47834    -0.28650     0.18092
  external pressure =      -44.50 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
 -----------------------------------------------------------------------------------------------
   0.860E+02 -.133E+01 0.100E+03   -.104E+03 0.111E+02 -.127E+03   0.178E+02 -.977E+01 0.264E+02   0.154E-03 -.210E-03 -.701E-04
   0.844E+02 -.253E+01 0.912E+02   -.100E+03 0.138E+02 -.119E+03   0.156E+02 -.112E+02 0.276E+02   0.198E-03 0.157E-03 -.103E-03
   0.936E+02 0.573E+01 0.112E+03   -.112E+03 0.313E+01 -.139E+03   0.182E+02 -.886E+01 0.268E+02   0.168E-03 0.103E-03 -.571E-03
   -.936E+02 -.572E+01 -.112E+03   0.112E+03 -.315E+01 0.139E+03   -.182E+02 0.887E+01 -.268E+02   -.133E-03 -.261E-04 0.573E-03
   -.844E+02 0.253E+01 -.912E+02   0.100E+03 -.138E+02 0.119E+03   -.156E+02 0.112E+02 -.276E+02   -.161E-03 -.693E-04 0.894E-04
   -.860E+02 0.132E+01 -.100E+03   0.104E+03 -.111E+02 0.127E+03   -.178E+02 0.978E+01 -.264E+02   -.108E-03 0.292E-03 0.641E-04
   -.441E+02 0.735E+02 0.995E+02   0.436E+02 -.925E+02 -.127E+03   0.533E+00 0.190E+02 0.278E+02   -.124E-04 -.602E-03 -.300E-03
   -.402E+02 0.736E+02 0.926E+02   0.384E+02 -.925E+02 -.120E+03   0.174E+01 0.189E+02 0.278E+02   0.233E-04 -.501E-03 -.167E-03
   -.511E+02 0.773E+02 0.111E+03   0.518E+02 -.970E+02 -.139E+03   -.754E+00 0.197E+02 0.270E+02   -.105E-04 -.287E-03 -.601E-04
   0.511E+02 -.773E+02 -.111E+03   -.519E+02 0.970E+02 0.139E+03   0.750E+00 -.197E+02 -.270E+02   -.793E-04 0.266E-03 0.573E-04
   0.402E+02 -.736E+02 -.926E+02   -.384E+02 0.924E+02 0.120E+03   -.174E+01 -.189E+02 -.278E+02   -.113E-03 0.487E-03 0.163E-03
   0.441E+02 -.735E+02 -.995E+02   -.436E+02 0.925E+02 0.127E+03   -.538E+00 -.190E+02 -.278E+02   -.873E-04 0.572E-03 0.249E-03
   -.425E+02 -.771E+02 0.991E+02   0.599E+02 0.862E+02 -.127E+03   -.174E+02 -.917E+01 0.275E+02   0.110E-03 0.264E-03 0.159E-03
   -.434E+02 -.720E+02 0.930E+02   0.607E+02 0.798E+02 -.121E+03   -.173E+02 -.774E+01 0.278E+02   -.333E-03 -.135E-03 0.778E-03
   -.419E+02 -.844E+02 0.112E+03   0.589E+02 0.947E+02 -.139E+03   -.170E+02 -.103E+02 0.270E+02   -.158E-03 0.657E-04 -.186E-03
   0.419E+02 0.844E+02 -.112E+03   -.589E+02 -.947E+02 0.139E+03   0.170E+02 0.103E+02 -.270E+02   0.208E-03 -.123E-03 0.182E-03
   0.434E+02 0.720E+02 -.929E+02   -.607E+02 -.798E+02 0.121E+03   0.173E+02 0.774E+01 -.278E+02   0.403E-03 0.739E-04 -.817E-03
   0.425E+02 0.771E+02 -.991E+02   -.599E+02 -.862E+02 0.127E+03   0.174E+02 0.916E+01 -.274E+02   -.643E-04 -.340E-03 -.179E-03
   -.859E+02 -.156E+01 0.970E+02   0.102E+03 -.895E+01 -.125E+03   -.158E+02 0.105E+02 0.276E+02   -.143E-03 0.309E-03 0.988E-03
   -.104E+03 -.819E+01 0.106E+03   0.122E+03 -.681E+00 -.133E+03   -.181E+02 0.887E+01 0.267E+02   0.430E-03 0.229E-04 0.214E-03
   -.884E+02 -.419E+01 0.106E+03   0.104E+03 -.621E+01 -.134E+03   -.157E+02 0.104E+02 0.274E+02   0.106E-03 0.174E-03 -.561E-03
   0.884E+02 0.420E+01 -.106E+03   -.104E+03 0.620E+01 0.134E+03   0.157E+02 -.104E+02 -.274E+02   -.827E-04 -.896E-04 0.588E-03
   0.104E+03 0.818E+01 -.106E+03   -.122E+03 0.685E+00 0.133E+03   0.181E+02 -.886E+01 -.267E+02   -.386E-03 0.472E-04 -.249E-03
   0.859E+02 0.156E+01 -.970E+02   -.102E+03 0.894E+01 0.125E+03   0.158E+02 -.105E+02 -.276E+02   0.189E-03 -.219E-03 -.957E-03
   0.442E+02 -.770E+02 0.907E+02   -.430E+02 0.968E+02 -.118E+03   -.118E+01 -.198E+02 0.268E+02   0.133E-03 0.131E-03 0.639E-04
   0.592E+02 -.874E+02 0.105E+03   -.605E+02 0.108E+03 -.132E+03   0.130E+01 -.203E+02 0.266E+02   0.681E-04 -.313E-03 0.975E-04
   0.475E+02 -.797E+02 0.108E+03   -.484E+02 0.100E+03 -.135E+03   0.880E+00 -.202E+02 0.268E+02   0.191E-03 -.338E-04 -.356E-03
   -.475E+02 0.797E+02 -.108E+03   0.484E+02 -.999E+02 0.135E+03   -.884E+00 0.202E+02 -.269E+02   -.271E-03 -.104E-05 0.397E-03
   -.592E+02 0.874E+02 -.105E+03   0.605E+02 -.108E+03 0.132E+03   -.130E+01 0.203E+02 -.266E+02   -.157E-03 0.303E-03 -.143E-03
   -.441E+02 0.770E+02 -.907E+02   0.430E+02 -.968E+02 0.118E+03   0.117E+01 0.198E+02 -.269E+02   -.233E-03 -.122E-03 -.384E-04
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 -----------------------------------------------------------------------------------------------
   0.479E-01 -.317E-03 0.110E-01   -.802E-12 0.389E-12 0.426E-13   -.472E-01 0.412E-03 -.105E-01   -.288E-04 0.184E-04 -.444E-04
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      2.80947      0.68479      0.50758        -0.002896      0.006349     -0.008009
      2.94269      0.74456      7.36261        -0.002919      0.002393     -0.000950
      2.80094      0.66059     14.33036        -0.005305     -0.001135     -0.006005
      1.97650      7.61175      6.40430         0.005245      0.002557      0.006001
      1.83481      7.52785     13.37195         0.002524     -0.001254     -0.000330
      1.96824      7.58761     20.22686         0.002263     -0.004296      0.007092
      7.49715      2.16048      0.45292        -0.001571     -0.004444      0.008304
      7.43851      2.18489      7.36292        -0.001319     -0.003309      0.000089
      7.54652      2.13444     14.30798        -0.000205     -0.005404     -0.006635
     -2.76892      6.13802      6.42660        -0.000377      0.003262      0.004113
     -2.66103      6.08756     13.37168         0.000682      0.002582     -0.001546
     -2.71967      6.11200     20.28163         0.000647      0.002885     -0.010239
      3.95510      5.40003      0.44691        -0.009145     -0.001394     -0.013404
      3.94958      5.34399      7.35691        -0.001206     -0.001703     -0.007453
      3.94595      5.44730     14.29456        -0.005359      0.001212     -0.009894
      0.83159      2.82516      6.44001         0.006995     -0.001409      0.008638
      0.82794      2.92837     13.37769         0.002997      0.002375      0.005072
      0.82231      2.87235     20.28766         0.012221      0.001915      0.010138
      1.85543      7.54757      3.90111        -0.006418     -0.002870      0.015232
      1.96704      7.61056     10.87599        -0.004752     -0.001778     -0.003242
      1.84647      7.54232     17.72514         0.000832     -0.003198      0.006313
      2.93096      0.73003      3.00924        -0.002498      0.004797     -0.003174
      2.81039      0.66178      9.85855         0.004878      0.003137      0.003647
      2.92227      0.72486     16.83360         0.006039      0.004499     -0.014424
     -2.69031      6.12571      3.92767         0.001874     -0.001700      0.012192
     -2.79339      6.17897     10.87392        -0.002936      0.004146      0.000992
     -2.78285      6.18397     17.77663        -0.005717      0.011567     -0.000582
      7.56032      2.08862      2.95788         0.005216     -0.013946      0.003295
      7.57083      2.09348      9.86066         0.002498     -0.003875     -0.001431
      7.46811      2.14670     16.80686        -0.003517      0.000582     -0.011453
      0.82810      2.88342      3.94039         0.011083      0.002071      0.001714
      0.82965      2.74436     10.88323         0.005080     -0.002117     -0.002868
      0.83559      2.77319     17.78669         0.012007     -0.001095     -0.010568
      3.94189      5.49915      2.94787        -0.010089      0.001192      0.011768
      3.94787      5.52801      9.85135        -0.003814      0.002079      0.003418
      3.94946      5.38893     16.79414        -0.009140     -0.002439      0.000178
     -0.85261      4.03222      1.73912        -0.012327      0.002178      0.004917
     -0.83989      4.02330      8.63560        -0.009059     -0.003998      0.000240
     -0.84844      4.03785     15.57808        -0.001849     -0.000672     -0.002056
      5.62614      4.23461      5.15645        -0.003037     -0.003518      0.001848
      5.61744      4.24920     12.09890         0.005301      0.000472      0.000266
      5.63019      4.24034     18.99540         0.005947     -0.008148     -0.004947
      1.70640      5.50993      1.69934         0.011228      0.006162     -0.006063
      1.71196      5.53954      8.61709         0.009030     -0.000506     -0.003047
      1.70733      5.50837     15.54400         0.007723     -0.001092     -0.002849
      3.07015      2.76400      5.19059         0.000432     -0.001472      0.002596
      3.06552      2.73297     12.11751        -0.003229     -0.001561      0.002841
      3.07101      2.76261     19.03525        -0.002309     -0.008773      0.005981
     -0.87815      6.98648      1.73766        -0.001933      0.007963      0.000090
     -0.87267      6.98544      8.61674         0.000435      0.001663      0.009247
     -0.85569      6.99491     15.56477         0.000399      0.001283     -0.008902
      5.63327      1.27748      5.16979        -0.001527      0.005623      0.008885
      5.65023      1.28695     12.11785        -0.001347      0.004302     -0.009328
      5.65578      1.28584     18.99681         0.000283      0.001670      0.000323
      5.02891      1.01344      1.66598         0.006718     -0.000130     -0.003716
      5.03429      1.01610      8.71146        -0.002293      0.000497     -0.008934
      5.01188      1.04167     15.49255         0.010612     -0.003113     -0.001169
     -0.23436      7.23075      5.24194        -0.007617      0.006368      0.000848
     -0.25683      7.25635     12.02312         0.004786      0.001877      0.009218
     -0.25138      7.25898     19.06874        -0.004154      0.003022      0.003244
      6.14585      3.80606      1.77681         0.006647      0.007294     -0.001294
      6.15197      3.84684      8.72083        -0.003341      0.006493      0.006009
      6.14542      3.84158     15.52577         0.000816      0.006639      0.004471
     -1.36775      4.43086      5.20886        -0.002929     -0.007191     -0.004429
     -1.37440      4.42562     12.01376         0.000104     -0.005264     -0.005974
     -1.36832      4.46645     18.95768        -0.009469     -0.006695      0.001327
      3.17517      3.41143      1.75774         0.015145      0.004803     -0.000072
      3.14401      3.41011      8.72619         0.001079     -0.002483      0.001925
      3.15182      3.39092     15.51773         0.005708     -0.006627     -0.002087
      1.62569      4.88152      5.21671        -0.003725      0.002758      0.002517
      1.63344      4.86234     12.00832        -0.000438      0.000710     -0.001525
      1.60218      4.86101     18.97685        -0.013666     -0.007544     -0.000419
      0.05468      0.00279      1.60588        -0.003745      0.007353     -0.000907
      0.00264      0.00189      8.26592         0.002086      0.002928      0.003654
     -4.79170      8.26729     15.79645         0.002146      0.005702     -0.011562
      0.01709      0.00512      4.93814        -0.002225     -0.005845      0.009583
     -4.77736      8.27054     12.46865        -0.001905     -0.002957     -0.000760
     -0.05347     -0.00282     19.12873         0.002589     -0.007566      0.003270
      1.20859      2.13632      1.77836        -0.014644     -0.001882      0.003384
      1.18783      2.04308      8.65150        -0.001570     -0.001358      0.002449
      1.18583      2.07123     15.54967        -0.010733     -0.000729      0.010334
      3.59168      6.20121      5.18491         0.009922      0.001172     -0.010534
      3.58965      6.22936     12.08304         0.001238      0.001733     -0.002332
      3.56889      6.13579     18.95613         0.013810      0.002856     -0.003749
      7.18809     -0.00944      1.72150         0.001795      0.002630     -0.004171
      7.19511      0.00138      8.64393        -0.004740      0.002038     -0.003382
      7.14203      0.00272     15.53431         0.000659      0.006751      0.008947
      2.41157     -0.00269      5.20019        -0.000324     -0.007920     -0.008676
     -2.41760      8.27108     12.09060         0.004345     -0.002780      0.003855
      2.36533      0.00944     19.01325        -0.001916     -0.003812      0.003767
     -3.55885      6.15235      1.76418        -0.007817     -0.003558     -0.007174
      5.95400      6.22577      8.64581         0.005571      0.002479     -0.002214
     -3.58035      6.20476     15.53885        -0.004382     -0.000319      0.006396
     -1.19427      2.06773      5.19569         0.005449      0.000648     -0.006280
     -1.17648      2.04673     12.08876        -0.004733     -0.002255      0.002256
     -1.21583      2.12024     18.97036         0.009071      0.003800      0.007063
     -0.00468      5.49480      6.92774        -0.003007      0.000717     -0.006189
     -0.00315      5.50579     13.81231        -0.003157      0.002589     -0.001804
     -0.02464      5.49850      0.01047         0.005933     -0.002749     -0.001585
      4.78073      2.76668      6.92224         0.003163     -0.002629      0.002317
      4.78226      2.77766     13.80681         0.003142     -0.000468      0.006160
      4.80215      2.77393     20.72416        -0.005913      0.002612      0.001373
      4.75937      2.70759      3.47266        -0.010061      0.004244     -0.013262
      4.77759      2.74855     10.40387        -0.003568     -0.005711     -0.000497
      4.76839      2.74107     17.27372        -0.005164      0.000138      0.007371
      0.00912      5.53132      3.46082         0.005157     -0.000046     -0.007732
     -0.00004      5.52396     10.33069         0.003400      0.005761      0.000374
      0.01816      5.56490     17.26187         0.010075     -0.004090      0.013030
      3.66810      0.24677      1.72701         0.000395     -0.012363      0.020231
      3.67639      0.24703      8.63709         0.007665     -0.000771      0.009212
      3.66503      0.25110     15.55370        -0.014575      0.001340      0.014075
      1.11254      8.02148      5.18092         0.012790     -0.013587     -0.014924
      1.10113      8.02552     12.09747        -0.008619     -0.009229     -0.008785
      1.10943      8.02579     19.00749         0.001226     -0.002725     -0.021584
      7.50835      3.04057      1.73196        -0.003794      0.008042     -0.001120
      7.49818      3.05795      8.64519         0.013569      0.001122      0.000478
      7.49994      3.06301     15.55267        -0.001088      0.002022      0.008435
     -2.72236      5.20933      5.18187         0.008747      0.005710     -0.007018
     -2.72075      5.21448     12.08937        -0.006222      0.001405      0.000484
     -2.73094      5.23184     19.00254         0.013547      0.000753      0.001391
      3.16152      4.97439      1.71174        -0.007363     -0.006666      0.010541
      3.15521      4.96983      8.63762        -0.007274      0.003279      0.001666
      3.15216      4.95268     15.53521         0.005591      0.006522     -0.003968
      1.62555      3.31965      5.19934        -0.018976     -0.000028      0.002907
      1.62239      3.30257     12.09694        -0.001643     -0.000745      0.000051
      1.61608      3.29798     19.02279        -0.006682      0.010944     -0.007605
      0.04871      0.00755      3.95874         0.002153      0.002358     -0.005587
     -4.77709      8.26901     13.44674        -0.004237      0.002214      0.000864
      9.10459     -0.03506     20.02350         0.001062     -0.000949     -0.009966
      0.44720      0.03485      0.71046        -0.000099      0.001165      0.007657
      0.00247      0.00338      7.28788         0.004110     -0.002146     -0.003836
     -4.82346      8.26488     16.77581        -0.002268     -0.002369      0.007655
 -----------------------------------------------------------------------------------
    total drift:                                0.000631      0.000113      0.000489


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -934.63096255 eV

  energy  without entropy=     -934.63096255  energy(sigma->0) =     -934.63096255
 
 d Force = 0.6674623E-04[ 0.115E-04, 0.122E-03]  d Energy = 0.7616647E-04-0.942E-05
 d Force =-0.2540522E+00[-0.254E+00,-0.255E+00]  d Ewald  =-0.2540508E+00-0.148E-05


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.04: real time    0.04


--------------------------------------------------------------------------------------------------------


 stress matrix after NEB project (eV)
    -46.90434      0.48917      0.18501
      0.48916    -43.85375     -0.29299
      0.18501     -0.29299    -45.75327
  FORCES: max atom, RMS     0.023894    0.010537
  FORCE total and by dimension    0.121060    0.021584
  Stress total and by dimension   78.849529   46.904335


--------------------------------------------------------------------------------------------------------


    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   :      61337.37 KBytes
  max/ min on nodes  :       5749.37       4788.73

    ORTHCH:  cpu time    0.24: real time    0.25
     LOOP+:  cpu time   10.72: real time   10.78


----------------------------------------- Iteration   81(   1)  ---------------------------------------


    POTLOK:  cpu time    0.03: real time    0.03
    SETDIJ:  cpu time    0.01: real time    0.01
     EDDAV:  cpu time    1.74: real time    1.75
       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    1.82: real time    1.83

 eigenvalue-minimisations  :  4176
 total energy-change (2. order) : 0.2861857E-03  (-0.2536477E-01)
 number of electron     863.9999982 magnetization 
 augmentation part      122.8604180 magnetization 

 Broyden mixing:
  rms(total) = 0.10151E-01    rms(broyden)= 0.10099E-01
  rms(prec ) = 0.10342E-01
  weight for this iteration     100.00

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      3158.96111844
  Ewald energy   TEWEN  =    -49542.57821568
  -Hartree energ DENC   =    -17289.18427442
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      3631.59007047
  PAW double counting   =    101750.45602599  -101746.70495859
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -8039.85672637
  atomic energy  EATOM  =     67142.68628395
  ---------------------------------------------------
  free energy    TOTEN  =      -934.63067621 eV

  energy without entropy =     -934.63067621  energy(sigma->0) =     -934.63067621


--------------------------------------------------------------------------------------------------------




----------------------------------------- Iteration   81(   2)  ---------------------------------------


    POTLOK:  cpu time    0.03: real time    0.03
    SETDIJ:  cpu time    0.01: real time    0.01
    EDDIAG:  cpu time    0.34: real time    0.34
  RMM-DIIS:  cpu time    0.72: real time    0.73
    ORTHCH:  cpu time    0.12: real time    0.12
       DOS:  cpu time    0.00: real time    0.00
    CHARGE:  cpu time    0.05: real time    0.04
    MIXING:  cpu time    0.00: real time    0.00
    --------------------------------------------
      LOOP:  cpu time    1.27: real time    1.28

 eigenvalue-minimisations  :  4176
 total energy-change (2. order) :-0.5970457E-03  (-0.6699194E-03)
 number of electron     863.9999982 magnetization 
 augmentation part      122.8603694 magnetization 

 Broyden mixing:
  rms(total) = 0.40981E-02    rms(broyden)= 0.40820E-02
  rms(prec ) = 0.43017E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.9612
  0.9612

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      3158.96111844
  Ewald energy   TEWEN  =    -49542.57821568
  -Hartree energ DENC   =    -17289.19965983
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      3631.59117775
  PAW double counting   =    101753.20722918  -101749.45663717
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -8039.84256989
  atomic energy  EATOM  =     67142.68628395
  ---------------------------------------------------
  free energy    TOTEN  =      -934.63127326 eV

  energy without entropy =     -934.63127326  energy(sigma->0) =     -934.63127326


--------------------------------------------------------------------------------------------------------




----------------------------------------- Iteration   81(   3)  ---------------------------------------


    POTLOK:  cpu time    0.03: real time    0.03
    SETDIJ:  cpu time    0.01: real time    0.01
    EDDIAG:  cpu time    0.34: real time    0.34
  RMM-DIIS:  cpu time    0.88: real time    0.88
    ORTHCH:  cpu time    0.12: real time    0.12
       DOS:  cpu time    0.00: real time    0.00
    CHARGE:  cpu time    0.04: real time    0.04
    MIXING:  cpu time    0.00: real time    0.00
    --------------------------------------------
      LOOP:  cpu time    1.42: real time    1.43

 eigenvalue-minimisations  :  5058
 total energy-change (2. order) : 0.4252217E-04  (-0.2167755E-04)
 number of electron     863.9999982 magnetization 
 augmentation part      122.8604009 magnetization 

 Broyden mixing:
  rms(total) = 0.26064E-02    rms(broyden)= 0.26043E-02
  rms(prec ) = 0.27529E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.6697
  1.0509  2.2885

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      3158.96111844
  Ewald energy   TEWEN  =    -49542.57821568
  -Hartree energ DENC   =    -17289.20249783
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      3631.59127365
  PAW double counting   =    101753.71173222  -101749.96179962
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -8039.83912586
  atomic energy  EATOM  =     67142.68628395
  ---------------------------------------------------
  free energy    TOTEN  =      -934.63123073 eV

  energy without entropy =     -934.63123073  energy(sigma->0) =     -934.63123073


--------------------------------------------------------------------------------------------------------




----------------------------------------- Iteration   81(   4)  ---------------------------------------


    POTLOK:  cpu time    0.03: real time    0.03
    SETDIJ:  cpu time    0.01: real time    0.01
    EDDIAG:  cpu time    0.34: real time    0.34
  RMM-DIIS:  cpu time    0.79: real time    0.79
    ORTHCH:  cpu time    0.12: real time    0.12
       DOS:  cpu time    0.00: real time    0.00
    CHARGE:  cpu time    0.05: real time    0.04
    MIXING:  cpu time    0.00: real time    0.00
    --------------------------------------------
      LOOP:  cpu time    1.34: real time    1.34

 eigenvalue-minimisations  :  4392
 total energy-change (2. order) : 0.1102615E-04  (-0.1112220E-04)
 number of electron     863.9999982 magnetization 
 augmentation part      122.8604714 magnetization 

 Broyden mixing:
  rms(total) = 0.85047E-03    rms(broyden)= 0.84953E-03
  rms(prec ) = 0.90002E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.3225
  2.2590  0.9750  0.7336

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      3158.96111844
  Ewald energy   TEWEN  =    -49542.57821568
  -Hartree energ DENC   =    -17289.20382260
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      3631.59128338
  PAW double counting   =    101754.51214727  -101750.76329499
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -8039.83671948
  atomic energy  EATOM  =     67142.68628395
  ---------------------------------------------------
  free energy    TOTEN  =      -934.63121971 eV

  energy without entropy =     -934.63121971  energy(sigma->0) =     -934.63121971


--------------------------------------------------------------------------------------------------------




----------------------------------------- Iteration   81(   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    0.80: real time    0.80
    ORTHCH:  cpu time    0.12: real time    0.12
       DOS:  cpu time    0.00: real time    0.00
    CHARGE:  cpu time    0.05: real time    0.04
    MIXING:  cpu time    0.00: real time    0.00
    --------------------------------------------
      LOOP:  cpu time    1.34: real time    1.35

 eigenvalue-minimisations  :  4298
 total energy-change (2. order) : 0.1861656E-05  (-0.8240941E-06)
 number of electron     863.9999982 magnetization 
 augmentation part      122.8604666 magnetization 

 Broyden mixing:
  rms(total) = 0.52523E-03    rms(broyden)= 0.52517E-03
  rms(prec ) = 0.55427E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.4442
  2.2054  0.8925  1.3394  1.3394

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      3158.96111844
  Ewald energy   TEWEN  =    -49542.57821568
  -Hartree energ DENC   =    -17289.20375830
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      3631.59132941
  PAW double counting   =    101754.58536981  -101750.83651764
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -8039.83682783
  atomic energy  EATOM  =     67142.68628395
  ---------------------------------------------------
  free energy    TOTEN  =      -934.63121785 eV

  energy without entropy =     -934.63121785  energy(sigma->0) =     -934.63121785


--------------------------------------------------------------------------------------------------------




----------------------------------------- Iteration   81(   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    0.84: real time    0.84
    ORTHCH:  cpu time    0.11: real time    0.12
       DOS:  cpu time    0.00: real time    0.00
    CHARGE:  cpu time    0.04: real time    0.04
    MIXING:  cpu time    0.00: real time    0.00
    --------------------------------------------
      LOOP:  cpu time    1.38: real time    1.39

 eigenvalue-minimisations  :  4490
 total energy-change (2. order) :-0.1750741E-06  (-0.1046028E-05)
 number of electron     863.9999982 magnetization 
 augmentation part      122.8604244 magnetization 

 Broyden mixing:
  rms(total) = 0.27064E-03    rms(broyden)= 0.27027E-03
  rms(prec ) = 0.29021E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.3759
  2.4224  1.0428  1.0428  1.1858  1.1858

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      3158.96111844
  Ewald energy   TEWEN  =    -49542.57821568
  -Hartree energ DENC   =    -17289.20345951
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      3631.59140675
  PAW double counting   =    101754.77100912  -101751.02213725
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -8039.83722384
  atomic energy  EATOM  =     67142.68628395
  ---------------------------------------------------
  free energy    TOTEN  =      -934.63121802 eV

  energy without entropy =     -934.63121802  energy(sigma->0) =     -934.63121802


--------------------------------------------------------------------------------------------------------




----------------------------------------- Iteration   81(   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    0.52: real time    0.53
    ORTHCH:  cpu time    0.12: real time    0.12
       DOS:  cpu time    0.00: real time    0.00
    --------------------------------------------
      LOOP:  cpu time    1.02: real time    1.03

 eigenvalue-minimisations  :  2666
 total energy-change (2. order) : 0.1869048E-06  (-0.1527631E-06)
 number of electron     863.9999982 magnetization 
 augmentation part      122.8604244 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      3158.96111844
  Ewald energy   TEWEN  =    -49542.57821568
  -Hartree energ DENC   =    -17289.20262973
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      3631.59133973
  PAW double counting   =    101754.76071019  -101751.01184913
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -8039.83797560
  atomic energy  EATOM  =     67142.68628395
  ---------------------------------------------------
  free energy    TOTEN  =      -934.63121783 eV

  energy without entropy =     -934.63121783  energy(sigma->0) =     -934.63121783


--------------------------------------------------------------------------------------------------------




 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 -71.5097       2 -71.4729       3 -71.4830       4 -71.4831       5 -71.4731
       6 -71.5097       7 -71.5037       8 -71.4658       9 -71.4894      10 -71.4891
      11 -71.4658      12 -71.5036      13 -71.4907      14 -71.4620      15 -71.5074
      16 -71.5072      17 -71.4619      18 -71.4904      19 -71.4716      20 -71.4918
      21 -71.4989      22 -71.4993      23 -71.4918      24 -71.4716      25 -71.4892
      26 -71.4935      27 -71.5314      28 -71.5314      29 -71.4935      30 -71.4893
      31 -71.5049      32 -71.4884      33 -71.5059      34 -71.5058      35 -71.4886
      36 -71.5052      37 -71.7488      38 -71.7380      39 -71.6928      40 -71.6931
      41 -71.7382      42 -71.7491      43 -71.7298      44 -71.7352      45 -71.7094
      46 -71.7099      47 -71.7355      48 -71.7302      49 -71.7085      50 -71.7330
      51 -71.7096      52 -71.7101      53 -71.7334      54 -71.7087      55 -71.6954
      56 -71.6974      57 -71.6982      58 -71.6977      59 -71.6972      60 -71.6950
      61 -71.7476      62 -71.6981      63 -71.6924      64 -71.6924      65 -71.6979
      66 -71.7477      67 -71.7316      68 -71.6958      69 -71.6985      70 -71.6982
      71 -71.6959      72 -71.7316      73 -71.3045      74 -71.0930      75 -71.1468
      76 -71.1471      77 -71.0928      78 -71.3048      79 -44.6520      80 -44.5943
      81 -44.6210      82 -44.6210      83 -44.5943      84 -44.6522      85 -44.7029
      86 -44.6052      87 -44.6111      88 -44.6111      89 -44.6053      90 -44.7030
      91 -44.6102      92 -44.5887      93 -44.6308      94 -44.6310      95 -44.5885
      96 -44.6100      97 -44.7955      98 -44.9540      99 -44.8744     100 -44.9542
     101 -44.7958     102 -44.8749     103 -44.8317     104 -44.8703     105 -44.9013
     106 -44.9009     107 -44.8700     108 -44.8313     109 -86.5542     110 -86.5449
     111 -86.5380     112 -86.5380     113 -86.5450     114 -86.5541     115 -86.5773
     116 -86.5451     117 -86.5354     118 -86.5355     119 -86.5450     120 -86.5775
     121 -86.5605     122 -86.5436     123 -86.5478     124 -86.5477     125 -86.5437
     126 -86.5605     127 -35.7940     128 -35.7699     129 -36.1916     130 -36.1910
     131 -35.7703     132 -35.7938
 
 
 
 E-fermi :   2.0530     XC(G=0): -10.0062     alpha+bet :-11.5698


 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -36.0609      2.00000
      2     -36.0607      2.00000
      3     -36.0160      2.00000
      4     -36.0155      2.00000
      5     -35.9915      2.00000
      6     -35.9913      2.00000
      7     -35.9900      2.00000
      8     -35.9895      2.00000
      9     -35.9499      2.00000
     10     -35.9495      2.00000
     11     -35.9181      2.00000
     12     -35.9178      2.00000
     13     -35.8219      2.00000
     14     -35.8218      2.00000
     15     -35.7803      2.00000
     16     -35.7801      2.00000
     17     -35.7538      2.00000
     18     -35.7536      2.00000
     19     -35.7441      2.00000
     20     -35.7440      2.00000
     21     -35.7399      2.00000
     22     -35.7398      2.00000
     23     -35.7357      2.00000
     24     -35.7356      2.00000
     25     -35.7283      2.00000
     26     -35.7277      2.00000
     27     -35.7179      2.00000
     28     -35.7179      2.00000
     29     -35.7123      2.00000
     30     -35.7116      2.00000
     31     -18.3184      2.00000
     32     -18.2996      2.00000
     33     -18.2961      2.00000
     34     -18.2810      2.00000
     35     -18.2699      2.00000
     36     -18.2583      2.00000
     37     -18.2578      2.00000
     38     -18.2471      2.00000
     39     -18.2471      2.00000
     40     -18.2245      2.00000
     41     -18.2210      2.00000
     42     -18.1717      2.00000
     43     -18.1671      2.00000
     44     -18.1578      2.00000
     45     -18.1512      2.00000
     46     -18.1511      2.00000
     47     -18.0739      2.00000
     48     -18.0639      2.00000
     49     -17.5647      2.00000
     50     -17.4512      2.00000
     51     -17.4448      2.00000
     52     -17.2994      2.00000
     53     -17.2908      2.00000
     54     -17.2763      2.00000
     55     -17.2444      2.00000
     56     -17.2422      2.00000
     57     -17.2351      2.00000
     58     -17.2341      2.00000
     59     -17.2304      2.00000
     60     -17.2292      2.00000
     61     -17.2091      2.00000
     62     -17.1831      2.00000
     63     -17.1827      2.00000
     64     -17.1800      2.00000
     65     -17.1796      2.00000
     66     -17.1739      2.00000
     67     -17.1598      2.00000
     68     -17.1485      2.00000
     69     -17.1318      2.00000
     70     -17.1136      2.00000
     71     -17.1074      2.00000
     72     -17.1023      2.00000
     73     -17.0875      2.00000
     74     -17.0840      2.00000
     75     -17.0809      2.00000
     76     -17.0808      2.00000
     77     -17.0785      2.00000
     78     -17.0729      2.00000
     79     -17.0720      2.00000
     80     -17.0551      2.00000
     81     -17.0513      2.00000
     82     -17.0456      2.00000
     83     -17.0443      2.00000
     84     -17.0388      2.00000
     85     -17.0358      2.00000
     86     -17.0283      2.00000
     87     -17.0261      2.00000
     88     -17.0039      2.00000
     89     -16.9925      2.00000
     90     -16.9618      2.00000
     91     -16.9604      2.00000
     92     -16.9505      2.00000
     93     -16.9341      2.00000
     94     -16.9272      2.00000
     95     -16.9189      2.00000
     96     -16.9188      2.00000
     97     -16.9073      2.00000
     98     -16.8973      2.00000
     99     -16.8940      2.00000
    100     -16.8883      2.00000
    101     -16.8877      2.00000
    102     -16.8837      2.00000
    103     -16.8796      2.00000
    104     -16.8777      2.00000
    105     -16.8740      2.00000
    106     -16.8683      2.00000
    107     -16.8637      2.00000
    108     -16.8623      2.00000
    109     -16.8567      2.00000
    110     -16.8521      2.00000
    111     -16.8508      2.00000
    112     -16.8467      2.00000
    113     -16.8446      2.00000
    114     -16.8419      2.00000
    115     -16.8355      2.00000
    116     -16.8055      2.00000
    117     -16.8043      2.00000
    118     -16.7917      2.00000
    119     -16.7828      2.00000
    120     -16.7786      2.00000
    121     -16.7724      2.00000
    122     -16.7351      2.00000
    123     -16.7277      2.00000
    124     -16.6992      2.00000
    125     -16.6952      2.00000
    126     -16.6940      2.00000
    127     -16.6876      2.00000
    128     -16.6855      2.00000
    129     -16.6843      2.00000
    130     -16.6751      2.00000
    131     -16.6464      2.00000
    132     -16.6440      2.00000
    133     -16.6381      2.00000
    134     -16.6270      2.00000
    135     -16.6146      2.00000
    136     -16.6136      2.00000
    137     -16.5997      2.00000
    138     -16.5952      2.00000
    139     -15.5864      2.00000
    140     -15.4433      2.00000
    141     -15.4425      2.00000
    142     -15.4339      2.00000
    143     -15.4231      2.00000
    144     -15.3910      2.00000
    145     -15.3809      2.00000
    146     -15.3807      2.00000
    147     -15.3729      2.00000
    148     -15.3567      2.00000
    149     -15.3520      2.00000
    150     -15.3466      2.00000
    151     -15.3253      2.00000
    152     -15.3188      2.00000
    153     -15.3148      2.00000
    154     -15.3056      2.00000
    155     -15.2483      2.00000
    156     -15.2436      2.00000
    157     -15.2382      2.00000
    158     -15.2339      2.00000
    159     -15.2295      2.00000
    160     -15.2243      2.00000
    161     -15.2190      2.00000
    162     -15.2047      2.00000
    163     -15.2042      2.00000
    164     -15.1922      2.00000
    165     -15.1893      2.00000
    166     -15.1869      2.00000
    167     -15.1805      2.00000
    168     -15.1790      2.00000
    169     -15.1718      2.00000
    170     -15.1697      2.00000
    171     -15.1690      2.00000
    172     -15.1628      2.00000
    173     -15.1446      2.00000
    174     -15.1417      2.00000
    175     -15.1097      2.00000
    176     -15.1017      2.00000
    177     -15.0925      2.00000
    178     -15.0872      2.00000
    179     -15.0834      2.00000
    180     -15.0827      2.00000
    181     -15.0806      2.00000
    182     -15.0593      2.00000
    183     -15.0559      2.00000
    184     -15.0437      2.00000
    185     -15.0403      2.00000
    186     -15.0351      2.00000
    187     -15.0337      2.00000
    188     -15.0151      2.00000
    189     -15.0115      2.00000
    190     -14.9587      2.00000
    191     -14.9513      2.00000
    192     -14.9493      2.00000
    193     -14.9320      2.00000
    194     -14.7950      2.00000
    195     -14.7432      2.00000
    196     -14.7178      2.00000
    197     -14.6562      2.00000
    198     -14.6432      2.00000
    199      -5.3274      2.00000
    200      -5.1837      2.00000
    201      -5.1763      2.00000
    202      -4.9997      2.00000
    203      -4.9965      2.00000
    204      -4.9344      2.00000
    205      -4.9255      2.00000
    206      -4.9149      2.00000
    207      -4.9057      2.00000
    208      -4.9048      2.00000
    209      -4.8945      2.00000
    210      -4.8504      2.00000
    211      -4.8450      2.00000
    212      -4.8273      2.00000
    213      -4.8226      2.00000
    214      -4.8206      2.00000
    215      -4.8199      2.00000
    216      -4.8156      2.00000
    217      -3.2816      2.00000
    218      -3.1324      2.00000
    219      -3.0797      2.00000
    220      -3.0735      2.00000
    221      -3.0336      2.00000
    222      -3.0209      2.00000
    223      -3.0189      2.00000
    224      -3.0189      2.00000
    225      -3.0031      2.00000
    226      -2.9941      2.00000
    227      -2.9939      2.00000
    228      -2.9796      2.00000
    229      -2.9772      2.00000
    230      -2.9728      2.00000
    231      -2.9650      2.00000
    232      -2.9338      2.00000
    233      -2.9297      2.00000
    234      -2.9277      2.00000
    235      -2.8656      2.00000
    236      -2.8425      2.00000
    237      -2.8170      2.00000
    238      -2.7795      2.00000
    239      -2.7736      2.00000
    240      -2.7527      2.00000
    241      -2.7491      2.00000
    242      -2.7213      2.00000
    243      -2.6889      2.00000
    244      -2.6592      2.00000
    245      -2.6515      2.00000
    246      -2.6411      2.00000
    247      -2.6394      2.00000
    248      -2.6327      2.00000
    249      -2.6042      2.00000
    250      -2.6014      2.00000
    251      -2.5738      2.00000
    252      -2.5596      2.00000
    253      -2.5532      2.00000
    254      -2.5487      2.00000
    255      -2.5455      2.00000
    256      -2.5443      2.00000
    257      -2.4887      2.00000
    258      -2.4823      2.00000
    259      -2.4714      2.00000
    260      -2.4648      2.00000
    261      -2.4611      2.00000
    262      -2.4534      2.00000
    263      -2.4413      2.00000
    264      -2.4346      2.00000
    265      -2.4206      2.00000
    266      -2.4199      2.00000
    267      -2.4141      2.00000
    268      -2.4115      2.00000
    269      -2.4011      2.00000
    270      -2.3574      2.00000
    271      -2.3390      2.00000
    272      -2.3177      2.00000
    273      -2.3145      2.00000
    274      -2.1491      2.00000
    275      -1.8723      2.00000
    276      -1.7595      2.00000
    277      -1.1043      2.00000
    278      -1.0845      2.00000
    279      -1.0828      2.00000
    280      -1.0651      2.00000
    281      -1.0459      2.00000
    282      -1.0128      2.00000
    283      -0.8837      2.00000
    284      -0.8711      2.00000
    285      -0.8691      2.00000
    286      -0.8613      2.00000
    287      -0.7939      2.00000
    288      -0.7863      2.00000
    289      -0.7403      2.00000
    290      -0.7379      2.00000
    291      -0.7174      2.00000
    292      -0.6930      2.00000
    293      -0.6852      2.00000
    294      -0.6789      2.00000
    295      -0.6758      2.00000
    296      -0.6691      2.00000
    297      -0.6589      2.00000
    298      -0.6149      2.00000
    299      -0.5299      2.00000
    300      -0.5188      2.00000
    301      -0.5103      2.00000
    302      -0.5074      2.00000
    303      -0.5067      2.00000
    304      -0.4953      2.00000
    305      -0.4893      2.00000
    306      -0.4679      2.00000
    307      -0.4632      2.00000
    308      -0.4625      2.00000
    309      -0.4598      2.00000
    310      -0.4498      2.00000
    311      -0.4385      2.00000
    312      -0.4045      2.00000
    313      -0.3989      2.00000
    314      -0.3884      2.00000
    315      -0.3690      2.00000
    316      -0.3551      2.00000
    317      -0.3536      2.00000
    318      -0.3472      2.00000
    319      -0.3465      2.00000
    320      -0.3295      2.00000
    321      -0.3137      2.00000
    322      -0.3092      2.00000
    323      -0.2984      2.00000
    324      -0.2785      2.00000
    325      -0.2675      2.00000
    326      -0.2658      2.00000
    327      -0.2616      2.00000
    328      -0.2456      2.00000
    329      -0.0636      2.00000
    330      -0.0541      2.00000
    331       0.0117      2.00000
    332       0.0217      2.00000
    333       0.0394      2.00000
    334       0.0444      2.00000
    335       0.0472      2.00000
    336       0.0488      2.00000
    337       0.0506      2.00000
    338       0.0935      2.00000
    339       0.1039      2.00000
    340       0.1231      2.00000
    341       0.1238      2.00000
    342       0.1286      2.00000
    343       0.1398      2.00000
    344       0.1768      2.00000
    345       0.1798      2.00000
    346       0.1825      2.00000
    347       0.1929      2.00000
    348       0.1985      2.00000
    349       0.2027      2.00000
    350       0.2036      2.00000
    351       0.2341      2.00000
    352       0.2361      2.00000
    353       0.2530      2.00000
    354       0.2675      2.00000
    355       0.2726      2.00000
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    358       0.3041      2.00000
    359       0.3777      2.00000
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    372       0.9659      2.00000
    373       0.9729      2.00000
    374       0.9739      2.00000
    375       0.9916      2.00000
    376       0.9957      2.00000
    377       1.0198      2.00000
    378       1.0326      2.00000
    379       1.0645      2.00000
    380       1.1176      2.00000
    381       1.1374      2.00000
    382       1.1852      2.00000
    383       1.1925      2.00000
    384       1.2088      2.00000
    385       1.2420      2.00000
    386       1.2503      2.00000
    387       1.2513      2.00000
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    392       1.2701      2.00000
    393       1.2964      2.00000
    394       1.3042      2.00000
    395       1.3079      2.00000
    396       1.3104      2.00000
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    398       1.3373      2.00000
    399       1.3575      2.00000
    400       1.3778      2.00000
    401       1.3867      2.00000
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    405       1.4268      2.00000
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    432       1.8081      2.00000
    433       7.1085      0.00000
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    435       7.7776      0.00000
    436       8.1713      0.00000
    437       8.3956      0.00000
    438       8.4771      0.00000
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    441       8.5462      0.00000
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    456       8.7710      0.00000
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    458       8.9287      0.00000
    459       8.9307      0.00000
    460       8.9602      0.00000
    461       9.0251      0.00000
    462       9.0321      0.00000
    463       9.0346      0.00000
    464       9.0439      0.00000
    465       9.0560      0.00000
    466       9.0655      0.00000
    467       9.0673      0.00000
    468       9.0836      0.00000
    469       9.0966      0.00000
    470       9.1356      0.00000
    471       9.1453      0.00000
    472       9.1684      0.00000
    473       9.1865      0.00000
    474       9.2068      0.00000
    475       9.2247      0.00000
    476       9.2402      0.00000
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    478       9.2514      0.00000
    479       9.2520      0.00000
    480       9.2608      0.00000
    481       9.2734      0.00000
    482       9.2734      0.00000
    483       9.2860      0.00000
    484       9.2930      0.00000
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    489       9.3855      0.00000
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    491       9.5033      0.00000
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    510       9.6544      0.00000
    511       9.6588      0.00000
    512       9.6828      0.00000
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    520       9.7903      0.00000
    521       9.8156      0.00000
    522       9.8207      0.00000

 k-point     2 :       0.5000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -36.0609      2.00000
      2     -36.0607      2.00000
      3     -36.0160      2.00000
      4     -36.0155      2.00000
      5     -35.9915      2.00000
      6     -35.9913      2.00000
      7     -35.9900      2.00000
      8     -35.9895      2.00000
      9     -35.9499      2.00000
     10     -35.9495      2.00000
     11     -35.9181      2.00000
     12     -35.9178      2.00000
     13     -35.8219      2.00000
     14     -35.8218      2.00000
     15     -35.7803      2.00000
     16     -35.7801      2.00000
     17     -35.7538      2.00000
     18     -35.7536      2.00000
     19     -35.7441      2.00000
     20     -35.7440      2.00000
     21     -35.7399      2.00000
     22     -35.7397      2.00000
     23     -35.7356      2.00000
     24     -35.7356      2.00000
     25     -35.7283      2.00000
     26     -35.7277      2.00000
     27     -35.7179      2.00000
     28     -35.7179      2.00000
     29     -35.7123      2.00000
     30     -35.7116      2.00000
     31     -18.3081      2.00000
     32     -18.3077      2.00000
     33     -18.2944      2.00000
     34     -18.2886      2.00000
     35     -18.2840      2.00000
     36     -18.2810      2.00000
     37     -18.2495      2.00000
     38     -18.2479      2.00000
     39     -18.2343      2.00000
     40     -18.2309      2.00000
     41     -18.2158      2.00000
     42     -18.2135      2.00000
     43     -18.1659      2.00000
     44     -18.1595      2.00000
     45     -18.1264      2.00000
     46     -18.1244      2.00000
     47     -18.1213      2.00000
     48     -18.0268      2.00000
     49     -17.4149      2.00000
     50     -17.3930      2.00000
     51     -17.3705      2.00000
     52     -17.3671      2.00000
     53     -17.3496      2.00000
     54     -17.3429      2.00000
     55     -17.2603      2.00000
     56     -17.2482      2.00000
     57     -17.2414      2.00000
     58     -17.2376      2.00000
     59     -17.2244      2.00000
     60     -17.2163      2.00000
     61     -17.2123      2.00000
     62     -17.2052      2.00000
     63     -17.1892      2.00000
     64     -17.1830      2.00000
     65     -17.1823      2.00000
     66     -17.1619      2.00000
     67     -17.1514      2.00000
     68     -17.1470      2.00000
     69     -17.1367      2.00000
     70     -17.1290      2.00000
     71     -17.1216      2.00000
     72     -17.1177      2.00000
     73     -17.1148      2.00000
     74     -17.1079      2.00000
     75     -17.1071      2.00000
     76     -17.0885      2.00000
     77     -17.0772      2.00000
     78     -17.0597      2.00000
     79     -17.0546      2.00000
     80     -17.0480      2.00000
     81     -17.0460      2.00000
     82     -17.0438      2.00000
     83     -17.0405      2.00000
     84     -17.0288      2.00000
     85     -17.0184      2.00000
     86     -17.0177      2.00000
     87     -17.0055      2.00000
     88     -16.9933      2.00000
     89     -16.9899      2.00000
     90     -16.9729      2.00000
     91     -16.9579      2.00000
     92     -16.9453      2.00000
     93     -16.9340      2.00000
     94     -16.9235      2.00000
     95     -16.9222      2.00000
     96     -16.9140      2.00000
     97     -16.9068      2.00000
     98     -16.9004      2.00000
     99     -16.8981      2.00000
    100     -16.8979      2.00000
    101     -16.8902      2.00000
    102     -16.8884      2.00000
    103     -16.8838      2.00000
    104     -16.8774      2.00000
    105     -16.8744      2.00000
    106     -16.8712      2.00000
    107     -16.8679      2.00000
    108     -16.8647      2.00000
    109     -16.8543      2.00000
    110     -16.8517      2.00000
    111     -16.8507      2.00000
    112     -16.8366      2.00000
    113     -16.8366      2.00000
    114     -16.8319      2.00000
    115     -16.8239      2.00000
    116     -16.8053      2.00000
    117     -16.7958      2.00000
    118     -16.7933      2.00000
    119     -16.7826      2.00000
    120     -16.7794      2.00000
    121     -16.7789      2.00000
    122     -16.7646      2.00000
    123     -16.7354      2.00000
    124     -16.7288      2.00000
    125     -16.7129      2.00000
    126     -16.7106      2.00000
    127     -16.6802      2.00000
    128     -16.6775      2.00000
    129     -16.6582      2.00000
    130     -16.6573      2.00000
    131     -16.6424      2.00000
    132     -16.6420      2.00000
    133     -16.6293      2.00000
    134     -16.6218      2.00000
    135     -16.6195      2.00000
    136     -16.6165      2.00000
    137     -16.6056      2.00000
    138     -16.5984      2.00000
    139     -15.5160      2.00000
    140     -15.4812      2.00000
    141     -15.4320      2.00000
    142     -15.4221      2.00000
    143     -15.4208      2.00000
    144     -15.4203      2.00000
    145     -15.3843      2.00000
    146     -15.3820      2.00000
    147     -15.3686      2.00000
    148     -15.3565      2.00000
    149     -15.3521      2.00000
    150     -15.3472      2.00000
    151     -15.3403      2.00000
    152     -15.3218      2.00000
    153     -15.3153      2.00000
    154     -15.3103      2.00000
    155     -15.3098      2.00000
    156     -15.2981      2.00000
    157     -15.2629      2.00000
    158     -15.2592      2.00000
    159     -15.2534      2.00000
    160     -15.2454      2.00000
    161     -15.2217      2.00000
    162     -15.2208      2.00000
    163     -15.2111      2.00000
    164     -15.2074      2.00000
    165     -15.1954      2.00000
    166     -15.1892      2.00000
    167     -15.1796      2.00000
    168     -15.1775      2.00000
    169     -15.1661      2.00000
    170     -15.1646      2.00000
    171     -15.1319      2.00000
    172     -15.1180      2.00000
    173     -15.1150      2.00000
    174     -15.1122      2.00000
    175     -15.1091      2.00000
    176     -15.0924      2.00000
    177     -15.0817      2.00000
    178     -15.0762      2.00000
    179     -15.0761      2.00000
    180     -15.0648      2.00000
    181     -15.0643      2.00000
    182     -15.0627      2.00000
    183     -15.0551      2.00000
    184     -15.0521      2.00000
    185     -15.0460      2.00000
    186     -15.0424      2.00000
    187     -15.0371      2.00000
    188     -15.0024      2.00000
    189     -14.9963      2.00000
    190     -14.9753      2.00000
    191     -14.9536      2.00000
    192     -14.9509      2.00000
    193     -14.9031      2.00000
    194     -14.7794      2.00000
    195     -14.7263      2.00000
    196     -14.7121      2.00000
    197     -14.6564      2.00000
    198     -14.6472      2.00000
    199      -5.1916      2.00000
    200      -5.1246      2.00000
    201      -5.0800      2.00000
    202      -5.0795      2.00000
    203      -5.0082      2.00000
    204      -5.0080      2.00000
    205      -4.9900      2.00000
    206      -4.9333      2.00000
    207      -4.9270      2.00000
    208      -4.9233      2.00000
    209      -4.9161      2.00000
    210      -4.9067      2.00000
    211      -4.8526      2.00000
    212      -4.8356      2.00000
    213      -4.8270      2.00000
    214      -4.7928      2.00000
    215      -4.7829      2.00000
    216      -4.7416      2.00000
    217      -3.3028      2.00000
    218      -3.2668      2.00000
    219      -3.2528      2.00000
    220      -3.2154      2.00000
    221      -3.2117      2.00000
    222      -3.2046      2.00000
    223      -3.1878      2.00000
    224      -2.9990      2.00000
    225      -2.9952      2.00000
    226      -2.9865      2.00000
    227      -2.9686      2.00000
    228      -2.9646      2.00000
    229      -2.9550      2.00000
    230      -2.9197      2.00000
    231      -2.8881      2.00000
    232      -2.8870      2.00000
    233      -2.8665      2.00000
    234      -2.8588      2.00000
    235      -2.8540      2.00000
    236      -2.8469      2.00000
    237      -2.8413      2.00000
    238      -2.8312      2.00000
    239      -2.8198      2.00000
    240      -2.7939      2.00000
    241      -2.7904      2.00000
    242      -2.7874      2.00000
    243      -2.7501      2.00000
    244      -2.6735      2.00000
    245      -2.6613      2.00000
    246      -2.6421      2.00000
    247      -2.6349      2.00000
    248      -2.6309      2.00000
    249      -2.6229      2.00000
    250      -2.6180      2.00000
    251      -2.5967      2.00000
    252      -2.5853      2.00000
    253      -2.5610      2.00000
    254      -2.5467      2.00000
    255      -2.4868      2.00000
    256      -2.4664      2.00000
    257      -2.4558      2.00000
    258      -2.4512      2.00000
    259      -2.4445      2.00000
    260      -2.4343      2.00000
    261      -2.4333      2.00000
    262      -2.4280      2.00000
    263      -2.4040      2.00000
    264      -2.3879      2.00000
    265      -2.3667      2.00000
    266      -2.3575      2.00000
    267      -2.3366      2.00000
    268      -2.3364      2.00000
    269      -2.3219      2.00000
    270      -2.3217      2.00000
    271      -2.2919      2.00000
    272      -2.2753      2.00000
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    274      -2.1211      2.00000
    275      -1.8743      2.00000
    276      -1.7334      2.00000
    277      -1.0567      2.00000
    278      -0.9894      2.00000
    279      -0.9883      2.00000
    280      -0.9837      2.00000
    281      -0.9816      2.00000
    282      -0.9648      2.00000
    283      -0.9466      2.00000
    284      -0.8413      2.00000
    285      -0.8382      2.00000
    286      -0.8161      2.00000
    287      -0.8002      2.00000
    288      -0.7969      2.00000
    289      -0.7870      2.00000
    290      -0.7796      2.00000
    291      -0.7588      2.00000
    292      -0.6748      2.00000
    293      -0.6670      2.00000
    294      -0.6158      2.00000
    295      -0.6152      2.00000
    296      -0.5872      2.00000
    297      -0.5765      2.00000
    298      -0.5645      2.00000
    299      -0.5604      2.00000
    300      -0.5517      2.00000
    301      -0.5503      2.00000
    302      -0.5466      2.00000
    303      -0.5464      2.00000
    304      -0.4872      2.00000
    305      -0.4835      2.00000
    306      -0.4809      2.00000
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    308      -0.4689      2.00000
    309      -0.4600      2.00000
    310      -0.4551      2.00000
    311      -0.4418      2.00000
    312      -0.4267      2.00000
    313      -0.4197      2.00000
    314      -0.3957      2.00000
    315      -0.3956      2.00000
    316      -0.3544      2.00000
    317      -0.3494      2.00000
    318      -0.3252      2.00000
    319      -0.3195      2.00000
    320      -0.3175      2.00000
    321      -0.3135      2.00000
    322      -0.2973      2.00000
    323      -0.2768      2.00000
    324      -0.2526      2.00000
    325      -0.2493      2.00000
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    327      -0.2163      2.00000
    328      -0.1962      2.00000
    329      -0.1917      2.00000
    330      -0.1491      2.00000
    331      -0.1033      2.00000
    332      -0.0919      2.00000
    333      -0.0493      2.00000
    334      -0.0469      2.00000
    335      -0.0444      2.00000
    336      -0.0424      2.00000
    337       0.0306      2.00000
    338       0.0472      2.00000
    339       0.0686      2.00000
    340       0.0907      2.00000
    341       0.1008      2.00000
    342       0.1120      2.00000
    343       0.1453      2.00000
    344       0.1496      2.00000
    345       0.1665      2.00000
    346       0.1700      2.00000
    347       0.1762      2.00000
    348       0.1839      2.00000
    349       0.2094      2.00000
    350       0.2131      2.00000
    351       0.2306      2.00000
    352       0.2324      2.00000
    353       0.2787      2.00000
    354       0.2979      2.00000
    355       0.3192      2.00000
    356       0.3314      2.00000
    357       0.3373      2.00000
    358       0.4233      2.00000
    359       0.4332      2.00000
    360       0.4484      2.00000
    361       0.4760      2.00000
    362       0.4900      2.00000
    363       0.5006      2.00000
    364       0.5044      2.00000
    365       0.5226      2.00000
    366       0.5644      2.00000
    367       0.8435      2.00000
    368       0.8836      2.00000
    369       0.9180      2.00000
    370       0.9244      2.00000
    371       0.9327      2.00000
    372       0.9675      2.00000
    373       1.0023      2.00000
    374       1.0308      2.00000
    375       1.0683      2.00000
    376       1.0719      2.00000
    377       1.0879      2.00000
    378       1.1054      2.00000
    379       1.1354      2.00000
    380       1.1365      2.00000
    381       1.1531      2.00000
    382       1.1593      2.00000
    383       1.1757      2.00000
    384       1.1845      2.00000
    385       1.2114      2.00000
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    396       1.3202      2.00000
    397       1.3362      2.00000
    398       1.3373      2.00000
    399       1.3475      2.00000
    400       1.3666      2.00000
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    420       1.6001      2.00000
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    433       7.6569      0.00000
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    450       8.7518      0.00000
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    452       8.7679      0.00000
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    454       8.8488      0.00000
    455       8.8694      0.00000
    456       8.8808      0.00000
    457       8.8871      0.00000
    458       8.8906      0.00000
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    460       8.9222      0.00000
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    521       9.8410      0.00000
    522       9.8679      0.00000

 k-point     3 :       0.0000    0.5000    0.0000
  band No.  band energies     occupation 
      1     -36.0609      2.00000
      2     -36.0607      2.00000
      3     -36.0160      2.00000
      4     -36.0155      2.00000
      5     -35.9915      2.00000
      6     -35.9913      2.00000
      7     -35.9900      2.00000
      8     -35.9895      2.00000
      9     -35.9499      2.00000
     10     -35.9495      2.00000
     11     -35.9181      2.00000
     12     -35.9178      2.00000
     13     -35.8219      2.00000
     14     -35.8218      2.00000
     15     -35.7803      2.00000
     16     -35.7801      2.00000
     17     -35.7538      2.00000
     18     -35.7536      2.00000
     19     -35.7441      2.00000
     20     -35.7440      2.00000
     21     -35.7399      2.00000
     22     -35.7398      2.00000
     23     -35.7356      2.00000
     24     -35.7356      2.00000
     25     -35.7283      2.00000
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    389       1.2423      2.00000
    390       1.2433      2.00000
    391       1.2571      2.00000
    392       1.2734      2.00000
    393       1.2936      2.00000
    394       1.2974      2.00000
    395       1.3097      2.00000
    396       1.3179      2.00000
    397       1.3343      2.00000
    398       1.3438      2.00000
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    400       1.3646      2.00000
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    411       1.5070      2.00000
    412       1.5190      2.00000
    413       1.5466      2.00000
    414       1.5527      2.00000
    415       1.5536      2.00000
    416       1.5688      2.00000
    417       1.5694      2.00000
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    419       1.5948      2.00000
    420       1.6031      2.00000
    421       1.6125      2.00000
    422       1.6286      2.00000
    423       1.6356      2.00000
    424       1.6609      2.00000
    425       1.6677      2.00000
    426       1.7385      2.00000
    427       1.7700      2.00000
    428       1.7835      2.00000
    429       1.7973      2.00000
    430       1.8003      2.00000
    431       1.8056      2.00000
    432       1.8152      2.00000
    433       7.6550      0.00000
    434       8.1101      0.00000
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    450       8.7605      0.00000
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    452       8.7903      0.00000
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    454       8.8486      0.00000
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    456       8.8715      0.00000
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    458       8.9049      0.00000
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    462       8.9760      0.00000
    463       8.9783      0.00000
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    465       9.0257      0.00000
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    468       9.0900      0.00000
    469       9.1282      0.00000
    470       9.1461      0.00000
    471       9.1469      0.00000
    472       9.1598      0.00000
    473       9.1632      0.00000
    474       9.1764      0.00000
    475       9.2173      0.00000
    476       9.2280      0.00000
    477       9.2318      0.00000
    478       9.2464      0.00000
    479       9.2605      0.00000
    480       9.2784      0.00000
    481       9.3031      0.00000
    482       9.3226      0.00000
    483       9.3249      0.00000
    484       9.3463      0.00000
    485       9.3534      0.00000
    486       9.3549      0.00000
    487       9.3666      0.00000
    488       9.3780      0.00000
    489       9.3906      0.00000
    490       9.4044      0.00000
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    492       9.4146      0.00000
    493       9.4343      0.00000
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    502       9.4998      0.00000
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    510       9.6514      0.00000
    511       9.6726      0.00000
    512       9.6922      0.00000
    513       9.7088      0.00000
    514       9.7121      0.00000
    515       9.7355      0.00000
    516       9.7515      0.00000
    517       9.7592      0.00000
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    520       9.8361      0.00000
    521       9.8397      0.00000
    522       9.8676      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
 12.377 -15.075   0.024  -0.065  -0.044  -0.030   0.081   0.055
-15.075  18.381  -0.030   0.082   0.056   0.038  -0.104  -0.070
  0.024  -0.030  -8.568   0.026   0.021  10.309  -0.034  -0.027
 -0.065   0.082   0.026  -8.643  -0.054  -0.034  10.409   0.073
 -0.044   0.056   0.021  -0.054  -8.600  -0.027   0.073  10.353
 -0.030   0.038  10.309  -0.034  -0.027 -12.256   0.046   0.037
  0.081  -0.104  -0.034  10.409   0.073   0.046 -12.390  -0.098
  0.055  -0.070  -0.027   0.073  10.353   0.037  -0.098 -12.315
 total augmentation occupancy for first ion, spin component:           1
  2.916   0.521  -0.089   0.245   0.169  -0.038   0.108   0.074
  0.521   0.138  -0.084   0.230   0.156  -0.021   0.060   0.041
 -0.089  -0.084   2.209  -0.037  -0.044   0.262  -0.036  -0.031
  0.245   0.230  -0.037   2.372   0.112  -0.036   0.374   0.081
  0.169   0.156  -0.044   0.112   2.263  -0.031   0.081   0.308
 -0.038  -0.021   0.262  -0.036  -0.031   0.035  -0.011  -0.009
  0.108   0.060  -0.036   0.374   0.081  -0.011   0.069   0.024
  0.074   0.041  -0.031   0.081   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    0.44: real time    0.44
    STRESS:  cpu time    1.34: real time    1.34
    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  3158.96112  3158.96112  3158.96112
  Ewald  -16827.04515-16859.75128-15856.25055    19.88188    35.26461   -48.72002
  Hartree  5623.97503  5607.18206  6058.04441     9.68306    19.44937    -9.51349
  E(xc)   -4053.13424 -4053.28155 -4048.54813     0.06220     0.02642    -0.27283
  Local   -2057.97763 -2014.67547 -3384.34367   -28.53043   -54.72381    41.24862
  n-local -2180.10709 -2181.06226 -2195.68820    -0.04705     0.48624     0.71399
  augment  1163.89276  1164.40184  1164.15826    -0.02023    -0.04222     1.00821
  Kinetic 15124.56585 15134.36601 15057.93742    -0.52370    -0.72946    15.66729
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total     -46.86935   -43.85953   -45.72933     0.50572    -0.26885     0.13177
  in kB     -45.83228   -42.88905   -44.71748     0.49453    -0.26290     0.12886
  external pressure =      -44.48 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
 -----------------------------------------------------------------------------------------------
   0.860E+02 -.127E+01 0.100E+03   -.104E+03 0.110E+02 -.127E+03   0.178E+02 -.977E+01 0.264E+02   -.498E-03 -.119E-03 -.493E-05
   0.844E+02 -.250E+01 0.912E+02   -.100E+03 0.137E+02 -.119E+03   0.156E+02 -.112E+02 0.276E+02   -.673E-03 -.104E-03 -.107E-03
   0.936E+02 0.572E+01 0.112E+03   -.112E+03 0.313E+01 -.139E+03   0.182E+02 -.885E+01 0.268E+02   -.629E-03 -.440E-03 0.669E-03
   -.936E+02 -.572E+01 -.112E+03   0.112E+03 -.313E+01 0.139E+03   -.182E+02 0.886E+01 -.268E+02   0.606E-03 0.415E-03 -.668E-03
   -.844E+02 0.250E+01 -.912E+02   0.100E+03 -.137E+02 0.119E+03   -.156E+02 0.112E+02 -.275E+02   0.667E-03 0.875E-04 0.959E-04
   -.860E+02 0.126E+01 -.100E+03   0.104E+03 -.110E+02 0.127E+03   -.178E+02 0.977E+01 -.264E+02   0.465E-03 0.110E-03 -.478E-04
   -.441E+02 0.735E+02 0.996E+02   0.435E+02 -.926E+02 -.127E+03   0.546E+00 0.190E+02 0.278E+02   -.302E-03 0.595E-03 -.178E-03
   -.402E+02 0.735E+02 0.927E+02   0.384E+02 -.924E+02 -.120E+03   0.175E+01 0.189E+02 0.278E+02   -.272E-03 0.595E-03 -.552E-03
   -.511E+02 0.773E+02 0.111E+03   0.518E+02 -.969E+02 -.139E+03   -.742E+00 0.196E+02 0.271E+02   -.608E-03 0.267E-03 0.673E-04
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   0.305E+02 -.280E+02 -.773E+01   -.292E+02 0.285E+02 0.757E+01   -.131E+01 -.529E+00 0.149E+00   -.683E-04 -.442E-04 0.163E-04
   0.314E+02 -.295E+02 0.920E+01   -.304E+02 0.300E+02 -.910E+01   -.104E+01 -.482E+00 -.114E+00   -.247E-04 0.102E-03 0.431E-03
   -.314E+02 0.295E+02 -.921E+01   0.304E+02 -.300E+02 0.910E+01   0.104E+01 0.484E+00 0.115E+00   -.369E-04 -.650E-04 -.454E-03
   -.305E+02 0.280E+02 0.774E+01   0.292E+02 -.285E+02 -.758E+01   0.131E+01 0.530E+00 -.150E+00   0.112E-04 0.727E-04 0.290E-04
   -.300E+02 0.293E+02 0.374E+01   0.288E+02 -.300E+02 -.363E+01   0.118E+01 0.654E+00 -.113E+00   -.128E-03 -.988E-04 0.130E-03
   -.160E+01 -.668E-01 0.722E+02   0.186E+01 0.877E-01 -.800E+02   -.253E+00 -.188E-01 0.784E+01   0.144E-04 -.486E-05 -.105E-03
   0.161E+00 0.127E+00 -.707E+02   -.165E+00 -.135E+00 0.785E+02   -.178E-04 0.101E-01 -.789E+01   -.150E-04 -.649E-05 0.875E-04
   0.216E+02 0.116E+01 -.649E+02   -.248E+02 -.142E+01 0.720E+02   0.317E+01 0.261E+00 -.711E+01   0.159E-04 -.313E-05 0.171E-04
   -.216E+02 -.116E+01 0.649E+02   0.247E+02 0.142E+01 -.720E+02   -.316E+01 -.259E+00 0.712E+01   -.145E-04 0.310E-05 -.288E-04
   -.167E+00 -.125E+00 0.707E+02   0.172E+00 0.133E+00 -.786E+02   -.619E-03 -.984E-02 0.789E+01   0.164E-04 0.658E-05 -.923E-04
   0.161E+01 0.667E-01 -.722E+02   -.187E+01 -.875E-01 0.800E+02   0.254E+00 0.186E-01 -.784E+01   -.126E-04 0.413E-05 0.104E-03
 -----------------------------------------------------------------------------------------------
   0.347E-01 -.127E-02 0.141E-01   0.560E-13 -.452E-13 -.114E-12   -.337E-01 0.647E-03 -.133E-01   0.397E-04 0.492E-04 -.514E-04
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      2.80891      0.68474      0.50770         0.002315      0.002638     -0.002174
      2.94187      0.74444      7.36315        -0.001016      0.000038      0.000898
      2.80004      0.66011     14.33085        -0.002750     -0.002065     -0.001572
      1.97739      7.61224      6.40382         0.002816      0.002785      0.001402
      1.83563      7.52798     13.37140         0.000848     -0.000015     -0.000917
      1.96880      7.58768     20.22671        -0.001954     -0.002177      0.002698
      7.49668      2.16129      0.45288        -0.001149     -0.006555      0.003899
      7.43820      2.18565      7.36272         0.000263     -0.004411     -0.000066
      7.54583      2.13492     14.30742        -0.001821     -0.000582     -0.000448
     -2.76824      6.13753      6.42713         0.001737     -0.000192     -0.000403
     -2.66074      6.08678     13.37186        -0.000305      0.004644      0.000234
     -2.71921      6.11118     20.28167         0.001310      0.006095     -0.004618
      3.95515      5.39939      0.44668        -0.009260     -0.002458     -0.010864
      3.94987      5.34386      7.35653        -0.004022     -0.002463     -0.003374
      3.94611      5.44723     14.29441        -0.003679      0.001403     -0.010533
      0.83144      2.82521      6.44014         0.004032     -0.001477      0.010253
      0.82766      2.92851     13.37805         0.004452      0.003037      0.002755
      0.82231      2.87299     20.28786         0.009865      0.002442      0.010438
      1.85483      7.54701      3.90078        -0.004210     -0.004180      0.008985
      1.96569      7.60966     10.87536        -0.002068     -0.003967     -0.007556
      1.84637      7.54246     17.72517         0.006063     -0.007361     -0.003290
      2.93103      0.72990      3.00924        -0.006393      0.007187      0.003884
      2.81174      0.66270      9.85919         0.002436      0.004338      0.007349
      2.92285      0.72544     16.83393         0.004560      0.004642     -0.009284
     -2.69071      6.12603      3.92829         0.000780      0.006139     -0.000160
     -2.79430      6.17965     10.87412        -0.002388      0.001780      0.004656
     -2.78347      6.18458     17.77702        -0.005207      0.009819     -0.001997
      7.56093      2.08798      2.95751         0.005439     -0.010839      0.003215
      7.57171      2.09281      9.86048         0.002726     -0.001587     -0.004975
      7.46850      2.14636     16.80625        -0.001709     -0.006114     -0.000386
      0.82829      2.88329      3.94059         0.008153      0.000728     -0.003517
      0.82993      2.74386     10.88360         0.005823     -0.001402     -0.002443
      0.83587      2.77311     17.78695         0.008379     -0.001315     -0.013780
      3.94163      5.49924      2.94763        -0.008015      0.001297      0.013554
      3.94758      5.52849      9.85098        -0.005139      0.001804      0.003093
      3.94928      5.38905     16.79396        -0.007776     -0.001119      0.003760
     -0.85268      4.03240      1.73925        -0.008320      0.005253      0.006150
     -0.83996      4.02343      8.63577        -0.002238     -0.000134      0.001605
     -0.84848      4.03778     15.57798         0.000459      0.000550     -0.000970
      5.62612      4.23464      5.15654        -0.001127     -0.001100      0.000908
      5.61748      4.24903     12.09873         0.001421     -0.001057     -0.000992
      5.63020      4.24011     18.99527         0.007545     -0.006395     -0.006253
      1.70654      5.51004      1.69889         0.007178      0.004356     -0.005240
      1.71201      5.53968      8.61638         0.002287      0.001341     -0.003470
      1.70748      5.50860     15.54356         0.005782     -0.001895     -0.001341
      3.07007      2.76375      5.19103        -0.004143      0.001604      0.001033
      3.06551      2.73281     12.11822        -0.001310     -0.001694      0.003300
      3.07094      2.76248     19.03572        -0.004658     -0.004847      0.005010
     -0.87807      6.98670      1.73783        -0.000434      0.000536     -0.001566
     -0.87272      6.98563      8.61732         0.001398      0.000558      0.007799
     -0.85587      6.99479     15.56507        -0.000226      0.005511     -0.006208
      5.63342      1.27765      5.16949         0.000169     -0.003828      0.006287
      5.65028      1.28681     12.11725        -0.001559      0.000642     -0.007627
      5.65570      1.28569     18.99664         0.000005      0.002070      0.001860
      5.02867      1.01365      1.66583         0.008499     -0.000072     -0.004101
      5.03457      1.01630      8.71038        -0.002242     -0.000554     -0.008550
      5.01186      1.04154     15.49193         0.007520     -0.004473      0.000026
     -0.23431      7.23091      5.24255        -0.006930      0.005409     -0.000222
     -0.25711      7.25618     12.02419         0.002919      0.001062      0.008873
     -0.25111      7.25880     19.06888        -0.008492      0.000279      0.003873
      6.14600      3.80616      1.77770         0.002590      0.009906     -0.000013
      6.15208      3.84678      8.72181        -0.000458      0.004048      0.007127
      6.14541      3.84174     15.52678         0.000077      0.006719      0.002935
     -1.36775      4.43069      5.20784        -0.000235     -0.007384     -0.003014
     -1.37454      4.42570     12.01277        -0.000825     -0.003399     -0.007254
     -1.36848      4.46634     18.95678        -0.003344     -0.009269     -0.000065
      3.17534      3.41115      1.75795         0.010901      0.006950      0.000194
      3.14397      3.41032      8.72610        -0.000206     -0.002587      0.002228
      3.15192      3.39086     15.51756         0.004853     -0.001992     -0.000828
      1.62562      4.88155      5.21688        -0.003946      0.000969      0.001172
      1.63347      4.86213     12.00841         0.000205      0.001867     -0.001765
      1.60203      4.86126     18.97665        -0.010536     -0.007175     -0.000691
      0.05415      0.00296      1.60564        -0.001841      0.006049     -0.001617
      0.00298      0.00184      8.26595         0.001116      0.003410      0.000822
     -4.79170      8.26740     15.79644         0.001458      0.005540     -0.005063
      0.01710      0.00500      4.93814        -0.001571     -0.005653      0.004124
     -4.77769      8.27059     12.46864        -0.000894     -0.003388     -0.000154
     -0.05295     -0.00299     19.12898         0.001264     -0.006105      0.002700
      1.20831      2.13618      1.77838        -0.013548     -0.001477      0.003877
      1.18772      2.04316      8.65170        -0.000053     -0.002391      0.002797
      1.18566      2.07138     15.55013        -0.009681     -0.000953      0.006680
      3.59184      6.20107      5.18446         0.009562      0.000863     -0.006829
      3.58975      6.22928     12.08284         0.000247      0.002447     -0.002820
      3.56917      6.13594     18.95611         0.013569      0.001705     -0.004079
      7.18783     -0.00938      1.72156         0.002337      0.003099     -0.006007
      7.19523      0.00135      8.64362        -0.004277      0.002232     -0.003491
      7.14206      0.00272     15.53394        -0.000274      0.006856      0.007965
      2.41154     -0.00269      5.20055         0.000662     -0.007119     -0.007769
     -2.41772      8.27111     12.09091         0.003895     -0.002291      0.003861
      2.36559      0.00937     19.01316        -0.002303     -0.003189      0.005726
     -3.55887      6.15239      1.76393        -0.007981     -0.003353     -0.005159
      5.95400      6.22559      8.64588         0.005083      0.002192     -0.002103
     -3.58062      6.20485     15.53922        -0.002402     -0.000342      0.003192
     -1.19399      2.06764      5.19532         0.002672      0.000280     -0.003117
     -1.17647      2.04690     12.08870        -0.004969     -0.002313      0.002009
     -1.21579      2.12020     18.97061         0.008044      0.003133      0.005147
     -0.00546      5.49429      6.92759        -0.002641      0.002315     -0.004940
     -0.00367      5.50556     13.81234        -0.003351      0.002294     -0.002723
     -0.02480      5.49818      0.01022         0.005256     -0.002275     -0.000391
      4.78125      2.76692      6.92221         0.003214     -0.002317      0.002824
      4.78304      2.77816     13.80697         0.002813     -0.002048      0.004819
      4.80231      2.77426     20.72439        -0.005207      0.002130     -0.000057
      4.75887      2.70783      3.47254        -0.008976      0.002679     -0.008694
      4.77683      2.74808     10.40388        -0.003109     -0.006025     -0.001023
      4.76791      2.74050     17.27405        -0.004762      0.001159      0.004979
      0.00960      5.53189      3.46049         0.004751     -0.001042     -0.004743
      0.00071      5.52443     10.33068         0.002928      0.005985      0.000873
      0.01865      5.56467     17.26198         0.009052     -0.002544      0.008666
      3.66804      0.24679      1.72715        -0.005281     -0.005400      0.008673
      3.67658      0.24722      8.63726         0.007487      0.001811      0.004403
      3.66488      0.25111     15.55394        -0.011530     -0.002435      0.002703
      1.11269      8.02138      5.18067         0.010031     -0.000814     -0.002380
      1.10093      8.02525     12.09731        -0.007855     -0.003703     -0.004842
      1.10951      8.02564     19.00734         0.005825      0.002755     -0.009230
      7.50840      3.04080      1.73223        -0.003745      0.001783     -0.000448
      7.49844      3.05797      8.64548         0.002786     -0.002767      0.000996
      7.49987      3.06308     15.55272        -0.002384      0.001950     -0.002875
     -2.72222      5.20932      5.18183         0.003082      0.000073      0.003810
     -2.72096      5.21448     12.08909        -0.000795      0.002764     -0.001130
     -2.73089      5.23169     19.00228         0.004690     -0.000083      0.000775
      3.16141      4.97413      1.71169        -0.002161     -0.005137      0.002876
      3.15506      4.97001      8.63728         0.003757      0.002024     -0.002958
      3.15223      4.95273     15.53501         0.003952      0.001229     -0.006980
      1.62538      3.31964      5.19953        -0.007258      0.000374      0.006741
      1.62247      3.30242     12.09730        -0.005921     -0.002464      0.002946
      1.61609      3.29828     19.02286        -0.000744      0.005944     -0.001488
      0.04923      0.00751      3.95866         0.001928      0.002145     -0.001167
     -4.77770      8.26914     13.44675        -0.004118      0.002241      0.000068
      9.10452     -0.03529     20.02348         0.000984     -0.000737     -0.009163
      0.44728      0.03507      0.71047        -0.000513      0.000928      0.008034
      0.00306      0.00326      7.28786         0.004010     -0.002167     -0.000815
     -4.82398      8.26491     16.77590        -0.002022     -0.002169      0.002246
 -----------------------------------------------------------------------------------
    total drift:                                0.000967     -0.000572      0.000742


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -934.63121783 eV

  energy  without entropy=     -934.63121783  energy(sigma->0) =     -934.63121783
 
 d Force = 0.2512778E-03[ 0.208E-03, 0.294E-03]  d Energy = 0.2552864E-03-0.401E-05
 d Force =-0.1321243E+00[-0.132E+00,-0.133E+00]  d Ewald  =-0.1321254E+00 0.106E-05


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.04: real time    0.04


--------------------------------------------------------------------------------------------------------


 stress matrix after NEB project (eV)
    -46.86935      0.50572      0.13177
      0.50572    -43.85953     -0.26885
      0.13177     -0.26885    -45.72933
  FORCES: max atom, RMS     0.016181    0.008062
  FORCE total and by dimension    0.092628    0.013780
  Stress total and by dimension   78.817873   46.869354
 Conjugate gradient step on ions:
 trial-energy change:   -0.000255  1 .order   -0.000251   -0.000294   -0.000208
  (g-gl).g = 0.262E-03      g.g   = 0.283E-03  gl.gl    = 0.312E-03
 g(Force)  = 0.283E-03   g(Stress)= 0.000E+00 ortho     = 0.148E-04
 gamma     =   0.83758
 trial     =   0.99648
 opt step  =   2.43373  (harmonic =   3.41831) maximal distance =0.00329790
 next E    =  -934.631380   (d E  =  -0.00042)


--------------------------------------------------------------------------------------------------------


    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   :      61334.95 KBytes
  max/ min on nodes  :       5749.84       4788.46

    ORTHCH:  cpu time    0.24: real time    0.24
     LOOP+:  cpu time   11.87: real time   11.93


----------------------------------------- Iteration   82(   1)  ---------------------------------------


    POTLOK:  cpu time    0.03: real time    0.03
    SETDIJ:  cpu time    0.01: real time    0.01
     EDDAV:  cpu time    1.74: real time    1.75
       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    1.83: real time    1.83

 eigenvalue-minimisations  :  4176
 total energy-change (2. order) : 0.9213968E-03  (-0.5280655E-01)
 number of electron     863.9999979 magnetization 
 augmentation part      122.8607149 magnetization 

 Broyden mixing:
  rms(total) = 0.14636E-01    rms(broyden)= 0.14561E-01
  rms(prec ) = 0.14914E-01
  weight for this iteration     100.00

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      3158.96111844
  Ewald energy   TEWEN  =    -49542.38955518
  -Hartree energ DENC   =    -17289.33142282
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      3631.59354337
  PAW double counting   =    101754.78046928  -101751.03154041
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -8039.89919325
  atomic energy  EATOM  =     67142.68628395
  ---------------------------------------------------
  free energy    TOTEN  =      -934.63029662 eV

  energy without entropy =     -934.63029662  energy(sigma->0) =     -934.63029662


--------------------------------------------------------------------------------------------------------




----------------------------------------- Iteration   82(   2)  ---------------------------------------


    POTLOK:  cpu time    0.03: real time    0.03
    SETDIJ:  cpu time    0.01: real time    0.01
    EDDIAG:  cpu time    0.34: real time    0.34
  RMM-DIIS:  cpu time    0.72: real time    0.73
    ORTHCH:  cpu time    0.12: real time    0.12
       DOS:  cpu time    0.00: real time    0.00
    CHARGE:  cpu time    0.04: real time    0.05
    MIXING:  cpu time    0.00: real time    0.00
    --------------------------------------------
      LOOP:  cpu time    1.27: real time    1.28

 eigenvalue-minimisations  :  4176
 total energy-change (2. order) :-0.1242790E-02  (-0.1397314E-02)
 number of electron     863.9999979 magnetization 
 augmentation part      122.8606563 magnetization 

 Broyden mixing:
  rms(total) = 0.59320E-02    rms(broyden)= 0.59086E-02
  rms(prec ) = 0.62286E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.9571
  0.9571

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      3158.96111844
  Ewald energy   TEWEN  =    -49542.38955518
  -Hartree energ DENC   =    -17289.35003436
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      3631.59490523
  PAW double counting   =    101758.75524904  -101755.00722979
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -8039.88227674
  atomic energy  EATOM  =     67142.68628395
  ---------------------------------------------------
  free energy    TOTEN  =      -934.63153941 eV

  energy without entropy =     -934.63153941  energy(sigma->0) =     -934.63153941


--------------------------------------------------------------------------------------------------------




----------------------------------------- Iteration   82(   3)  ---------------------------------------


    POTLOK:  cpu time    0.03: real time    0.03
    SETDIJ:  cpu time    0.01: real time    0.01
    EDDIAG:  cpu time    0.34: real time    0.34
  RMM-DIIS:  cpu time    0.88: real time    0.88
    ORTHCH:  cpu time    0.12: real time    0.12
       DOS:  cpu time    0.00: real time    0.00
    CHARGE:  cpu time    0.04: real time    0.05
    MIXING:  cpu time    0.00: real time    0.00
    --------------------------------------------
      LOOP:  cpu time    1.42: real time    1.43

 eigenvalue-minimisations  :  5050
 total energy-change (2. order) : 0.8901312E-04  (-0.4480231E-04)
 number of electron     863.9999979 magnetization 
 augmentation part      122.8606860 magnetization 

 Broyden mixing:
  rms(total) = 0.37799E-02    rms(broyden)= 0.37768E-02
  rms(prec ) = 0.39936E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.6660
  1.0512  2.2809

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      3158.96111844
  Ewald energy   TEWEN  =    -49542.38955518
  -Hartree energ DENC   =    -17289.35636072
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      3631.59520303
  PAW double counting   =    101759.42704655  -101755.68003763
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -8039.87514883
  atomic energy  EATOM  =     67142.68628395
  ---------------------------------------------------
  free energy    TOTEN  =      -934.63145040 eV

  energy without entropy =     -934.63145040  energy(sigma->0) =     -934.63145040


--------------------------------------------------------------------------------------------------------




----------------------------------------- Iteration   82(   4)  ---------------------------------------


    POTLOK:  cpu time    0.03: real time    0.03
    SETDIJ:  cpu time    0.01: real time    0.01
    EDDIAG:  cpu time    0.34: real time    0.34
  RMM-DIIS:  cpu time    0.79: real time    0.79
    ORTHCH:  cpu time    0.12: real time    0.12
       DOS:  cpu time    0.00: real time    0.00
    CHARGE:  cpu time    0.04: real time    0.04
    MIXING:  cpu time    0.00: real time    0.00
    --------------------------------------------
      LOOP:  cpu time    1.33: real time    1.34

 eigenvalue-minimisations  :  4427
 total energy-change (2. order) : 0.2360766E-04  (-0.2375407E-04)
 number of electron     863.9999979 magnetization 
 augmentation part      122.8607623 magnetization 

 Broyden mixing:
  rms(total) = 0.12623E-02    rms(broyden)= 0.12609E-02
  rms(prec ) = 0.13368E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.3160
  2.2489  0.9761  0.7231

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      3158.96111844
  Ewald energy   TEWEN  =    -49542.38955518
  -Hartree energ DENC   =    -17289.36034406
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      3631.59536586
  PAW double counting   =    101760.48632606  -101756.74086432
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -8039.86975754
  atomic energy  EATOM  =     67142.68628395
  ---------------------------------------------------
  free energy    TOTEN  =      -934.63142679 eV

  energy without entropy =     -934.63142679  energy(sigma->0) =     -934.63142679


--------------------------------------------------------------------------------------------------------




----------------------------------------- Iteration   82(   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    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    0.05
    MIXING:  cpu time    0.00: real time    0.00
    --------------------------------------------
      LOOP:  cpu time    1.58: real time    1.59

 eigenvalue-minimisations  :  5802
 total energy-change (2. order) : 0.3962312E-05  (-0.1904463E-05)
 number of electron     863.9999979 magnetization 
 augmentation part      122.8607546 magnetization 

 Broyden mixing:
  rms(total) = 0.77942E-03    rms(broyden)= 0.77933E-03
  rms(prec ) = 0.82274E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.4349
  2.2226  0.8897  1.3137  1.3137

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      3158.96111844
  Ewald energy   TEWEN  =    -49542.38955518
  -Hartree energ DENC   =    -17289.35961548
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      3631.59538663
  PAW double counting   =    101760.58640915  -101756.84090799
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -8039.87054233
  atomic energy  EATOM  =     67142.68628395
  ---------------------------------------------------
  free energy    TOTEN  =      -934.63142283 eV

  energy without entropy =     -934.63142283  energy(sigma->0) =     -934.63142283


--------------------------------------------------------------------------------------------------------




----------------------------------------- Iteration   82(   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    0.87: 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    0.05: real time    0.05
    MIXING:  cpu time    0.00: real time    0.00
    --------------------------------------------
      LOOP:  cpu time    1.42: real time    1.43

 eigenvalue-minimisations  :  4940
 total energy-change (2. order) :-0.1897424E-06  (-0.2016429E-05)
 number of electron     863.9999979 magnetization 
 augmentation part      122.8606997 magnetization 

 Broyden mixing:
  rms(total) = 0.38156E-03    rms(broyden)= 0.38101E-03
  rms(prec ) = 0.40948E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.3775
  2.4025  1.0572  1.0572  1.1853  1.1853

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      3158.96111844
  Ewald energy   TEWEN  =    -49542.38955518
  -Hartree energ DENC   =    -17289.35849506
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      3631.59544514
  PAW double counting   =    101760.84075864  -101757.09512918
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -8039.87184978
  atomic energy  EATOM  =     67142.68628395
  ---------------------------------------------------
  free energy    TOTEN  =      -934.63142302 eV

  energy without entropy =     -934.63142302  energy(sigma->0) =     -934.63142302


--------------------------------------------------------------------------------------------------------




----------------------------------------- Iteration   82(   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    0.64: real time    0.64
    ORTHCH:  cpu time    0.12: real time    0.12
       DOS:  cpu time    0.00: real time    0.00
    --------------------------------------------
      LOOP:  cpu time    1.14: real time    1.14

 eigenvalue-minimisations  :  3301
 total energy-change (2. order) : 0.1629815E-06  (-0.4928656E-06)
 number of electron     863.9999979 magnetization 
 augmentation part      122.8606997 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      3158.96111844
  Ewald energy   TEWEN  =    -49542.38955518
  -Hartree energ DENC   =    -17289.35754849
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      3631.59537203
  PAW double counting   =    101760.82527834  -101757.07967590
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -8039.87269605
  atomic energy  EATOM  =     67142.68628395
  ---------------------------------------------------
  free energy    TOTEN  =      -934.63142286 eV

  energy without entropy =     -934.63142286  energy(sigma->0) =     -934.63142286


--------------------------------------------------------------------------------------------------------




 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 -71.5093       2 -71.4700       3 -71.4806       4 -71.4808       5 -71.4709
       6 -71.5099       7 -71.5046       8 -71.4628       9 -71.4881      10 -71.4883
      11 -71.4635      12 -71.5054      13 -71.4920      14 -71.4586      15 -71.5071
      16 -71.5072      17 -71.4596      18 -71.4928      19 -71.4750      20 -71.4904
      21 -71.5014      22 -71.5008      23 -71.4901      24 -71.4745      25 -71.4907
      26 -71.4915      27 -71.5332      28 -71.5323      29 -71.4913      30 -71.4903
      31 -71.5065      32 -71.4864      33 -71.5097      34 -71.5089      35 -71.4862
      36 -71.5062      37 -71.7513      38 -71.7379      39 -71.6932      40 -71.6915
      41 -71.7370      42 -71.7496      43 -71.7334      44 -71.7350      45 -71.7096
      46 -71.7078      47 -71.7340      48 -71.7316      49 -71.7116      50 -71.7315
      51 -71.7085      52 -71.7071      53 -71.7304      54 -71.7094      55 -71.6973
      56 -71.6951      57 -71.6977      58 -71.6981      59 -71.6961      60 -71.6981
      61 -71.7500      62 -71.6943      63 -71.6919      64 -71.6926      65 -71.6951
      66 -71.7514      67 -71.7347      68 -71.6935      69 -71.6974      70 -71.6980
      71 -71.6946      72 -71.7358      73 -71.3064      74 -71.0909      75 -71.1478
      76 -71.1478      77 -71.0908      78 -71.3069      79 -44.6546      80 -44.5931
      81 -44.6207      82 -44.6204      83 -44.5933      84 -44.6547      85 -44.7038
      86 -44.6035      87 -44.6118      88 -44.6115      89 -44.6037      90 -44.7041
      91 -44.6150      92 -44.5852      93 -44.6304      94 -44.6303      95 -44.5851
      96 -44.6148      97 -44.7956      98 -44.9525      99 -44.8777     100 -44.9510
     101 -44.7947     102 -44.8762     103 -44.8315     104 -44.8680     105 -44.9017
     106 -44.9029     107 -44.8691     108 -44.8330     109 -86.5553     110 -86.5427
     111 -86.5381     112 -86.5380     113 -86.5429     114 -86.5552     115 -86.5784
     116 -86.5428     117 -86.5350     118 -86.5349     119 -86.5429     120 -86.5789
     121 -86.5632     122 -86.5415     123 -86.5476     124 -86.5474     125 -86.5419
     126 -86.5632     127 -35.7934     128 -35.7679     129 -36.1935     130 -36.1923
     131 -35.7673     132 -35.7931
 
 
 
 E-fermi :   2.0541     XC(G=0): -10.0062     alpha+bet :-11.5698


 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -36.0592      2.00000
      2     -36.0578      2.00000
      3     -36.0177      2.00000
      4     -36.0165      2.00000
      5     -35.9927      2.00000
      6     -35.9912      2.00000
      7     -35.9902      2.00000
      8     -35.9892      2.00000
      9     -35.9512      2.00000
     10     -35.9497      2.00000
     11     -35.9179      2.00000
     12     -35.9170      2.00000
     13     -35.8230      2.00000
     14     -35.8228      2.00000
     15     -35.7827      2.00000
     16     -35.7826      2.00000
     17     -35.7532      2.00000
     18     -35.7531      2.00000
     19     -35.7450      2.00000
     20     -35.7450      2.00000
     21     -35.7431      2.00000
     22     -35.7429      2.00000
     23     -35.7364      2.00000
     24     -35.7361      2.00000
     25     -35.7266      2.00000
     26     -35.7259      2.00000
     27     -35.7168      2.00000
     28     -35.7166      2.00000
     29     -35.7089      2.00000
     30     -35.7084      2.00000
     31     -18.3199      2.00000
     32     -18.2999      2.00000
     33     -18.2955      2.00000
     34     -18.2832      2.00000
     35     -18.2705      2.00000
     36     -18.2586      2.00000
     37     -18.2564      2.00000
     38     -18.2473      2.00000
     39     -18.2470      2.00000
     40     -18.2241      2.00000
     41     -18.2214      2.00000
     42     -18.1714      2.00000
     43     -18.1676      2.00000
     44     -18.1578      2.00000
     45     -18.1514      2.00000
     46     -18.1511      2.00000
     47     -18.0737      2.00000
     48     -18.0640      2.00000
     49     -17.5645      2.00000
     50     -17.4515      2.00000
     51     -17.4443      2.00000
     52     -17.3001      2.00000
     53     -17.2926      2.00000
     54     -17.2750      2.00000
     55     -17.2445      2.00000
     56     -17.2418      2.00000
     57     -17.2345      2.00000
     58     -17.2342      2.00000
     59     -17.2298      2.00000
     60     -17.2295      2.00000
     61     -17.2097      2.00000
     62     -17.1836      2.00000
     63     -17.1832      2.00000
     64     -17.1805      2.00000
     65     -17.1797      2.00000
     66     -17.1742      2.00000
     67     -17.1601      2.00000
     68     -17.1481      2.00000
     69     -17.1317      2.00000
     70     -17.1134      2.00000
     71     -17.1074      2.00000
     72     -17.1030      2.00000
     73     -17.0877      2.00000
     74     -17.0842      2.00000
     75     -17.0814      2.00000
     76     -17.0799      2.00000
     77     -17.0772      2.00000
     78     -17.0721      2.00000
     79     -17.0718      2.00000
     80     -17.0553      2.00000
     81     -17.0519      2.00000
     82     -17.0460      2.00000
     83     -17.0448      2.00000
     84     -17.0386      2.00000
     85     -17.0363      2.00000
     86     -17.0285      2.00000
     87     -17.0269      2.00000
     88     -17.0037      2.00000
     89     -16.9923      2.00000
     90     -16.9622      2.00000
     91     -16.9608      2.00000
     92     -16.9509      2.00000
     93     -16.9342      2.00000
     94     -16.9284      2.00000
     95     -16.9207      2.00000
     96     -16.9203      2.00000
     97     -16.9092      2.00000
     98     -16.8974      2.00000
     99     -16.8938      2.00000
    100     -16.8892      2.00000
    101     -16.8872      2.00000
    102     -16.8832      2.00000
    103     -16.8801      2.00000
    104     -16.8775      2.00000
    105     -16.8740      2.00000
    106     -16.8676      2.00000
    107     -16.8633      2.00000
    108     -16.8624      2.00000
    109     -16.8571      2.00000
    110     -16.8516      2.00000
    111     -16.8511      2.00000
    112     -16.8465      2.00000
    113     -16.8442      2.00000
    114     -16.8409      2.00000
    115     -16.8361      2.00000
    116     -16.8043      2.00000
    117     -16.8039      2.00000
    118     -16.7914      2.00000
    119     -16.7826      2.00000
    120     -16.7775      2.00000
    121     -16.7714      2.00000
    122     -16.7363      2.00000
    123     -16.7293      2.00000
    124     -16.6993      2.00000
    125     -16.6958      2.00000
    126     -16.6947      2.00000
    127     -16.6879      2.00000
    128     -16.6846      2.00000
    129     -16.6833      2.00000
    130     -16.6755      2.00000
    131     -16.6456      2.00000
    132     -16.6441      2.00000
    133     -16.6390      2.00000
    134     -16.6290      2.00000
    135     -16.6143      2.00000
    136     -16.6133      2.00000
    137     -16.5983      2.00000
    138     -16.5936      2.00000
    139     -15.5866      2.00000
    140     -15.4440      2.00000
    141     -15.4431      2.00000
    142     -15.4340      2.00000
    143     -15.4231      2.00000
    144     -15.3912      2.00000
    145     -15.3812      2.00000
    146     -15.3812      2.00000
    147     -15.3724      2.00000
    148     -15.3574      2.00000
    149     -15.3521      2.00000
    150     -15.3470      2.00000
    151     -15.3249      2.00000
    152     -15.3186      2.00000
    153     -15.3145      2.00000
    154     -15.3056      2.00000
    155     -15.2498      2.00000
    156     -15.2448      2.00000
    157     -15.2382      2.00000
    158     -15.2348      2.00000
    159     -15.2292      2.00000
    160     -15.2243      2.00000
    161     -15.2189      2.00000
    162     -15.2052      2.00000
    163     -15.2038      2.00000
    164     -15.1925      2.00000
    165     -15.1892      2.00000
    166     -15.1875      2.00000
    167     -15.1801      2.00000
    168     -15.1792      2.00000
    169     -15.1717      2.00000
    170     -15.1700      2.00000
    171     -15.1680      2.00000
    172     -15.1631      2.00000
    173     -15.1446      2.00000
    174     -15.1414      2.00000
    175     -15.1097      2.00000
    176     -15.1011      2.00000
    177     -15.0929      2.00000
    178     -15.0876      2.00000
    179     -15.0835      2.00000
    180     -15.0833      2.00000
    181     -15.0802      2.00000
    182     -15.0583      2.00000
    183     -15.0553      2.00000
    184     -15.0436      2.00000
    185     -15.0407      2.00000
    186     -15.0351      2.00000
    187     -15.0339      2.00000
    188     -15.0152      2.00000
    189     -15.0117      2.00000
    190     -14.9607      2.00000
    191     -14.9511      2.00000
    192     -14.9491      2.00000
    193     -14.9319      2.00000
    194     -14.7964      2.00000
    195     -14.7425      2.00000
    196     -14.7176      2.00000
    197     -14.6546      2.00000
    198     -14.6415      2.00000
    199      -5.3275      2.00000
    200      -5.1835      2.00000
    201      -5.1760      2.00000
    202      -5.0001      2.00000
    203      -4.9966      2.00000
    204      -4.9344      2.00000
    205      -4.9252      2.00000
    206      -4.9146      2.00000
    207      -4.9061      2.00000
    208      -4.9046      2.00000
    209      -4.8942      2.00000
    210      -4.8515      2.00000
    211      -4.8455      2.00000
    212      -4.8269      2.00000
    213      -4.8213      2.00000
    214      -4.8206      2.00000
    215      -4.8187      2.00000
    216      -4.8151      2.00000
    217      -3.2830      2.00000
    218      -3.1324      2.00000
    219      -3.0804      2.00000
    220      -3.0739      2.00000
    221      -3.0350      2.00000
    222      -3.0212      2.00000
    223      -3.0189      2.00000
    224      -3.0188      2.00000
    225      -3.0024      2.00000
    226      -2.9943      2.00000
    227      -2.9939      2.00000
    228      -2.9789      2.00000
    229      -2.9778      2.00000
    230      -2.9726      2.00000
    231      -2.9648      2.00000
    232      -2.9335      2.00000
    233      -2.9292      2.00000
    234      -2.9275      2.00000
    235      -2.8657      2.00000
    236      -2.8422      2.00000
    237      -2.8165      2.00000
    238      -2.7797      2.00000
    239      -2.7735      2.00000
    240      -2.7530      2.00000
    241      -2.7490      2.00000
    242      -2.7199      2.00000
    243      -2.6903      2.00000
    244      -2.6595      2.00000
    245      -2.6515      2.00000
    246      -2.6410      2.00000
    247      -2.6396      2.00000
    248      -2.6330      2.00000
    249      -2.6047      2.00000
    250      -2.6014      2.00000
    251      -2.5739      2.00000
    252      -2.5595      2.00000
    253      -2.5530      2.00000
    254      -2.5487      2.00000
    255      -2.5453      2.00000
    256      -2.5443      2.00000
    257      -2.4886      2.00000
    258      -2.4813      2.00000
    259      -2.4711      2.00000
    260      -2.4649      2.00000
    261      -2.4610      2.00000
    262      -2.4533      2.00000
    263      -2.4411      2.00000
    264      -2.4355      2.00000
    265      -2.4201      2.00000
    266      -2.4197      2.00000
    267      -2.4145      2.00000
    268      -2.4119      2.00000
    269      -2.4016      2.00000
    270      -2.3566      2.00000
    271      -2.3388      2.00000
    272      -2.3176      2.00000
    273      -2.3146      2.00000
    274      -2.1494      2.00000
    275      -1.8717      2.00000
    276      -1.7601      2.00000
    277      -1.1054      2.00000
    278      -1.0866      2.00000
    279      -1.0838      2.00000
    280      -1.0642      2.00000
    281      -1.0448      2.00000
    282      -1.0110      2.00000
    283      -0.8844      2.00000
    284      -0.8709      2.00000
    285      -0.8689      2.00000
    286      -0.8614      2.00000
    287      -0.7937      2.00000
    288      -0.7860      2.00000
    289      -0.7411      2.00000
    290      -0.7386      2.00000
    291      -0.7176      2.00000
    292      -0.6932      2.00000
    293      -0.6850      2.00000
    294      -0.6789      2.00000
    295      -0.6755      2.00000
    296      -0.6690      2.00000
    297      -0.6594      2.00000
    298      -0.6146      2.00000
    299      -0.5293      2.00000
    300      -0.5184      2.00000
    301      -0.5100      2.00000
    302      -0.5086      2.00000
    303      -0.5069      2.00000
    304      -0.4956      2.00000
    305      -0.4896      2.00000
    306      -0.4680      2.00000
    307      -0.4630      2.00000
    308      -0.4626      2.00000
    309      -0.4595      2.00000
    310      -0.4497      2.00000
    311      -0.4385      2.00000
    312      -0.4045      2.00000
    313      -0.3989      2.00000
    314      -0.3881      2.00000
    315      -0.3684      2.00000
    316      -0.3549      2.00000
    317      -0.3538      2.00000
    318      -0.3475      2.00000
    319      -0.3461      2.00000
    320      -0.3307      2.00000
    321      -0.3139      2.00000
    322      -0.3102      2.00000
    323      -0.2996      2.00000
    324      -0.2779      2.00000
    325      -0.2663      2.00000
    326      -0.2655      2.00000
    327      -0.2607      2.00000
    328      -0.2459      2.00000
    329      -0.0638      2.00000
    330      -0.0542      2.00000
    331       0.0118      2.00000
    332       0.0209      2.00000
    333       0.0391      2.00000
    334       0.0444      2.00000
    335       0.0473      2.00000
    336       0.0492      2.00000
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    495       9.4443      0.00000
    496       9.4508      0.00000
    497       9.4582      0.00000
    498       9.4653      0.00000
    499       9.4668      0.00000
    500       9.4867      0.00000
    501       9.5041      0.00000
    502       9.5122      0.00000
    503       9.5162      0.00000
    504       9.5403      0.00000
    505       9.5523      0.00000
    506       9.5777      0.00000
    507       9.6063      0.00000
    508       9.6122      0.00000
    509       9.6325      0.00000
    510       9.6653      0.00000
    511       9.6753      0.00000
    512       9.6804      0.00000
    513       9.7090      0.00000
    514       9.7200      0.00000
    515       9.7417      0.00000
    516       9.7526      0.00000
    517       9.7638      0.00000
    518       9.7982      0.00000
    519       9.8096      0.00000
    520       9.8422      0.00000
    521       9.8443      0.00000
    522       9.8618      0.00000

 k-point     4 :       0.5000    0.5000    0.0000
  band No.  band energies     occupation 
      1     -36.0592      2.00000
      2     -36.0578      2.00000
      3     -36.0177      2.00000
      4     -36.0165      2.00000
      5     -35.9927      2.00000
      6     -35.9912      2.00000
      7     -35.9902      2.00000
      8     -35.9892      2.00000
      9     -35.9512      2.00000
     10     -35.9498      2.00000
     11     -35.9179      2.00000
     12     -35.9170      2.00000
     13     -35.8230      2.00000
     14     -35.8228      2.00000
     15     -35.7827      2.00000
     16     -35.7826      2.00000
     17     -35.7532      2.00000
     18     -35.7531      2.00000
     19     -35.7451      2.00000
     20     -35.7450      2.00000
     21     -35.7431      2.00000
     22     -35.7429      2.00000
     23     -35.7364      2.00000
     24     -35.7361      2.00000
     25     -35.7266      2.00000
     26     -35.7259      2.00000
     27     -35.7168      2.00000
     28     -35.7166      2.00000
     29     -35.7089      2.00000
     30     -35.7084      2.00000
     31     -18.3162      2.00000
     32     -18.3157      2.00000
     33     -18.2967      2.00000
     34     -18.2951      2.00000
     35     -18.2837      2.00000
     36     -18.2807      2.00000
     37     -18.2338      2.00000
     38     -18.2326      2.00000
     39     -18.2269      2.00000
     40     -18.2252      2.00000
     41     -18.2211      2.00000
     42     -18.2123      2.00000
     43     -18.1690      2.00000
     44     -18.1686      2.00000
     45     -18.1283      2.00000
     46     -18.1276      2.00000
     47     -18.1212      2.00000
     48     -18.0294      2.00000
     49     -17.4148      2.00000
     50     -17.3974      2.00000
     51     -17.3707      2.00000
     52     -17.3653      2.00000
     53     -17.3502      2.00000
     54     -17.3474      2.00000
     55     -17.2477      2.00000
     56     -17.2435      2.00000
     57     -17.2373      2.00000
     58     -17.2359      2.00000
     59     -17.2219      2.00000
     60     -17.2184      2.00000
     61     -17.2094      2.00000
     62     -17.2012      2.00000
     63     -17.1977      2.00000
     64     -17.1827      2.00000
     65     -17.1795      2.00000
     66     -17.1581      2.00000
     67     -17.1537      2.00000
     68     -17.1480      2.00000
     69     -17.1384      2.00000
     70     -17.1345      2.00000
     71     -17.1298      2.00000
     72     -17.1187      2.00000
     73     -17.1117      2.00000
     74     -17.1104      2.00000
     75     -17.1073      2.00000
     76     -17.0907      2.00000
     77     -17.0729      2.00000
     78     -17.0598      2.00000
     79     -17.0589      2.00000
     80     -17.0539      2.00000
     81     -17.0516      2.00000
     82     -17.0412      2.00000
     83     -17.0364      2.00000
     84     -17.0325      2.00000
     85     -17.0181      2.00000
     86     -17.0149      2.00000
     87     -17.0075      2.00000
     88     -16.9922      2.00000
     89     -16.9894      2.00000
     90     -16.9734      2.00000
     91     -16.9497      2.00000
     92     -16.9473      2.00000
     93     -16.9373      2.00000
     94     -16.9289      2.00000
     95     -16.9223      2.00000
     96     -16.9107      2.00000
     97     -16.9068      2.00000
     98     -16.8999      2.00000
     99     -16.8969      2.00000
    100     -16.8963      2.00000
    101     -16.8932      2.00000
    102     -16.8871      2.00000
    103     -16.8838      2.00000
    104     -16.8814      2.00000
    105     -16.8777      2.00000
    106     -16.8742      2.00000
    107     -16.8716      2.00000
    108     -16.8641      2.00000
    109     -16.8530      2.00000
    110     -16.8509      2.00000
    111     -16.8504      2.00000
    112     -16.8422      2.00000
    113     -16.8411      2.00000
    114     -16.8304      2.00000
    115     -16.8210      2.00000
    116     -16.8087      2.00000
    117     -16.7996      2.00000
    118     -16.7884      2.00000
    119     -16.7802      2.00000
    120     -16.7799      2.00000
    121     -16.7748      2.00000
    122     -16.7568      2.00000
    123     -16.7277      2.00000
    124     -16.7239      2.00000
    125     -16.7076      2.00000
    126     -16.7064      2.00000
    127     -16.6850      2.00000
    128     -16.6743      2.00000
    129     -16.6694      2.00000
    130     -16.6604      2.00000
    131     -16.6458      2.00000
    132     -16.6417      2.00000
    133     -16.6293      2.00000
    134     -16.6259      2.00000
    135     -16.6157      2.00000
    136     -16.6148      2.00000
    137     -16.6047      2.00000
    138     -16.5981      2.00000
    139     -15.5209      2.00000
    140     -15.4852      2.00000
    141     -15.4412      2.00000
    142     -15.4277      2.00000
    143     -15.4184      2.00000
    144     -15.4121      2.00000
    145     -15.3865      2.00000
    146     -15.3845      2.00000
    147     -15.3686      2.00000
    148     -15.3606      2.00000
    149     -15.3486      2.00000
    150     -15.3458      2.00000
    151     -15.3440      2.00000
    152     -15.3132      2.00000
    153     -15.3110      2.00000
    154     -15.3077      2.00000
    155     -15.3053      2.00000
    156     -15.3001      2.00000
    157     -15.2659      2.00000
    158     -15.2595      2.00000
    159     -15.2508      2.00000
    160     -15.2451      2.00000
    161     -15.2161      2.00000
    162     -15.2151      2.00000
    163     -15.2139      2.00000
    164     -15.2094      2.00000
    165     -15.1970      2.00000
    166     -15.1904      2.00000
    167     -15.1785      2.00000
    168     -15.1747      2.00000
    169     -15.1666      2.00000
    170     -15.1631      2.00000
    171     -15.1267      2.00000
    172     -15.1259      2.00000
    173     -15.1182      2.00000
    174     -15.1081      2.00000
    175     -15.1076      2.00000
    176     -15.0984      2.00000
    177     -15.0861      2.00000
    178     -15.0853      2.00000
    179     -15.0695      2.00000
    180     -15.0685      2.00000
    181     -15.0663      2.00000
    182     -15.0597      2.00000
    183     -15.0521      2.00000
    184     -15.0469      2.00000
    185     -15.0464      2.00000
    186     -15.0424      2.00000
    187     -15.0399      2.00000
    188     -15.0010      2.00000
    189     -14.9993      2.00000
    190     -14.9744      2.00000
    191     -14.9551      2.00000
    192     -14.9508      2.00000
    193     -14.9042      2.00000
    194     -14.7803      2.00000
    195     -14.7255      2.00000
    196     -14.7114      2.00000
    197     -14.6546      2.00000
    198     -14.6453      2.00000
    199      -5.1936      2.00000
    200      -5.1246      2.00000
    201      -5.0878      2.00000
    202      -5.0753      2.00000
    203      -5.0059      2.00000
    204      -5.0049      2.00000
    205      -4.9950      2.00000
    206      -4.9296      2.00000
    207      -4.9260      2.00000
    208      -4.9216      2.00000
    209      -4.9104      2.00000
    210      -4.9053      2.00000
    211      -4.8586      2.00000
    212      -4.8388      2.00000
    213      -4.8286      2.00000
    214      -4.7925      2.00000
    215      -4.7815      2.00000
    216      -4.7405      2.00000
    217      -3.3135      2.00000
    218      -3.3054      2.00000
    219      -3.2397      2.00000
    220      -3.2261      2.00000
    221      -3.2023      2.00000
    222      -3.1952      2.00000
    223      -3.1763      2.00000
    224      -2.9949      2.00000
    225      -2.9873      2.00000
    226      -2.9770      2.00000
    227      -2.9692      2.00000
    228      -2.9568      2.00000
    229      -2.9531      2.00000
    230      -2.9109      2.00000
    231      -2.8963      2.00000
    232      -2.8909      2.00000
    233      -2.8719      2.00000
    234      -2.8651      2.00000
    235      -2.8571      2.00000
    236      -2.8465      2.00000
    237      -2.8430      2.00000
    238      -2.8237      2.00000
    239      -2.8186      2.00000
    240      -2.8050      2.00000
    241      -2.7920      2.00000
    242      -2.7919      2.00000
    243      -2.7531      2.00000
    244      -2.6745      2.00000
    245      -2.6591      2.00000
    246      -2.6478      2.00000
    247      -2.6331      2.00000
    248      -2.6186      2.00000
    249      -2.6158      2.00000
    250      -2.6083      2.00000
    251      -2.5882      2.00000
    252      -2.5798      2.00000
    253      -2.5612      2.00000
    254      -2.5357      2.00000
    255      -2.4918      2.00000
    256      -2.4754      2.00000
    257      -2.4641      2.00000
    258      -2.4519      2.00000
    259      -2.4476      2.00000
    260      -2.4345      2.00000
    261      -2.4251      2.00000
    262      -2.4197      2.00000
    263      -2.4154      2.00000
    264      -2.3739      2.00000
    265      -2.3720      2.00000
    266      -2.3468      2.00000
    267      -2.3457      2.00000
    268      -2.3340      2.00000
    269      -2.3301      2.00000
    270      -2.3223      2.00000
    271      -2.2805      2.00000
    272      -2.2755      2.00000
    273      -2.2071      2.00000
    274      -2.1421      2.00000
    275      -1.8735      2.00000
    276      -1.7361      2.00000
    277      -1.0646      2.00000
    278      -1.0039      2.00000
    279      -0.9940      2.00000
    280      -0.9785      2.00000
    281      -0.9780      2.00000
    282      -0.9753      2.00000
    283      -0.9520      2.00000
    284      -0.8404      2.00000
    285      -0.8382      2.00000
    286      -0.8155      2.00000
    287      -0.8012      2.00000
    288      -0.7968      2.00000
    289      -0.7771      2.00000
    290      -0.7742      2.00000
    291      -0.7512      2.00000
    292      -0.6856      2.00000
    293      -0.6765      2.00000
    294      -0.6181      2.00000
    295      -0.6130      2.00000
    296      -0.5932      2.00000
    297      -0.5812      2.00000
    298      -0.5784      2.00000
    299      -0.5639      2.00000
    300      -0.5509      2.00000
    301      -0.5477      2.00000
    302      -0.5368      2.00000
    303      -0.5248      2.00000
    304      -0.4911      2.00000
    305      -0.4849      2.00000
    306      -0.4836      2.00000
    307      -0.4728      2.00000
    308      -0.4683      2.00000
    309      -0.4585      2.00000
    310      -0.4534      2.00000
    311      -0.4312      2.00000
    312      -0.4252      2.00000
    313      -0.4155      2.00000
    314      -0.3990      2.00000
    315      -0.3964      2.00000
    316      -0.3505      2.00000
    317      -0.3456      2.00000
    318      -0.3331      2.00000
    319      -0.3204      2.00000
    320      -0.3150      2.00000
    321      -0.3083      2.00000
    322      -0.2980      2.00000
    323      -0.2823      2.00000
    324      -0.2532      2.00000
    325      -0.2490      2.00000
    326      -0.2432      2.00000
    327      -0.2081      2.00000
    328      -0.1967      2.00000
    329      -0.1956      2.00000
    330      -0.1553      2.00000
    331      -0.1043      2.00000
    332      -0.0932      2.00000
    333      -0.0499      2.00000
    334      -0.0473      2.00000
    335      -0.0440      2.00000
    336      -0.0319      2.00000
    337       0.0254      2.00000
    338       0.0463      2.00000
    339       0.0628      2.00000
    340       0.0944      2.00000
    341       0.1126      2.00000
    342       0.1156      2.00000
    343       0.1504      2.00000
    344       0.1531      2.00000
    345       0.1632      2.00000
    346       0.1641      2.00000
    347       0.1717      2.00000
    348       0.1860      2.00000
    349       0.2062      2.00000
    350       0.2185      2.00000
    351       0.2268      2.00000
    352       0.2343      2.00000
    353       0.2722      2.00000
    354       0.3104      2.00000
    355       0.3128      2.00000
    356       0.3362      2.00000
    357       0.3369      2.00000
    358       0.4202      2.00000
    359       0.4338      2.00000
    360       0.4545      2.00000
    361       0.4758      2.00000
    362       0.4945      2.00000
    363       0.5045      2.00000
    364       0.5086      2.00000
    365       0.5177      2.00000
    366       0.5629      2.00000
    367       0.8364      2.00000
    368       0.8795      2.00000
    369       0.9169      2.00000
    370       0.9272      2.00000
    371       0.9382      2.00000
    372       0.9599      2.00000
    373       0.9935      2.00000
    374       1.0389      2.00000
    375       1.0644      2.00000
    376       1.0671      2.00000
    377       1.0923      2.00000
    378       1.1030      2.00000
    379       1.1401      2.00000
    380       1.1493      2.00000
    381       1.1530      2.00000
    382       1.1708      2.00000
    383       1.1796      2.00000
    384       1.1805      2.00000
    385       1.1870      2.00000
    386       1.2128      2.00000
    387       1.2284      2.00000
    388       1.2305      2.00000
    389       1.2427      2.00000
    390       1.2435      2.00000
    391       1.2576      2.00000
    392       1.2731      2.00000
    393       1.2941      2.00000
    394       1.2972      2.00000
    395       1.3096      2.00000
    396       1.3183      2.00000
    397       1.3344      2.00000
    398       1.3443      2.00000
    399       1.3492      2.00000
    400       1.3651      2.00000
    401       1.3767      2.00000
    402       1.3882      2.00000
    403       1.4065      2.00000
    404       1.4102      2.00000
    405       1.4355      2.00000
    406       1.4428      2.00000
    407       1.4706      2.00000
    408       1.4741      2.00000
    409       1.4839      2.00000
    410       1.4843      2.00000
    411       1.5075      2.00000
    412       1.5182      2.00000
    413       1.5466      2.00000
    414       1.5519      2.00000
    415       1.5542      2.00000
    416       1.5680      2.00000
    417       1.5696      2.00000
    418       1.5840      2.00000
    419       1.5960      2.00000
    420       1.6025      2.00000
    421       1.6121      2.00000
    422       1.6304      2.00000
    423       1.6360      2.00000
    424       1.6603      2.00000
    425       1.6684      2.00000
    426       1.7394      2.00000
    427       1.7687      2.00000
    428       1.7829      2.00000
    429       1.7963      2.00000
    430       1.8008      2.00000
    431       1.8069      2.00000
    432       1.8162      2.00000
    433       7.6544      0.00000
    434       8.1104      0.00000
    435       8.1516      0.00000
    436       8.1824      0.00000
    437       8.1908      0.00000
    438       8.4233      0.00000
    439       8.4396      0.00000
    440       8.4489      0.00000
    441       8.4674      0.00000
    442       8.4801      0.00000
    443       8.5201      0.00000
    444       8.5514      0.00000
    445       8.5525      0.00000
    446       8.6041      0.00000
    447       8.6322      0.00000
    448       8.6536      0.00000
    449       8.6620      0.00000
    450       8.7609      0.00000
    451       8.7725      0.00000
    452       8.7895      0.00000
    453       8.8254      0.00000
    454       8.8488      0.00000
    455       8.8675      0.00000
    456       8.8703      0.00000
    457       8.8941      0.00000
    458       8.9049      0.00000
    459       8.9219      0.00000
    460       8.9308      0.00000
    461       8.9407      0.00000
    462       8.9757      0.00000
    463       8.9784      0.00000
    464       8.9893      0.00000
    465       9.0266      0.00000
    466       9.0754      0.00000
    467       9.0755      0.00000
    468       9.0901      0.00000
    469       9.1283      0.00000
    470       9.1465      0.00000
    471       9.1467      0.00000
    472       9.1599      0.00000
    473       9.1626      0.00000
    474       9.1760      0.00000
    475       9.2169      0.00000
    476       9.2269      0.00000
    477       9.2320      0.00000
    478       9.2462      0.00000
    479       9.2604      0.00000
    480       9.2785      0.00000
    481       9.3036      0.00000
    482       9.3228      0.00000
    483       9.3254      0.00000
    484       9.3462      0.00000
    485       9.3538      0.00000
    486       9.3547      0.00000
    487       9.3666      0.00000
    488       9.3773      0.00000
    489       9.3900      0.00000
    490       9.4047      0.00000
    491       9.4087      0.00000
    492       9.4146      0.00000
    493       9.4343      0.00000
    494       9.4375      0.00000
    495       9.4428      0.00000
    496       9.4448      0.00000
    497       9.4591      0.00000
    498       9.4642      0.00000
    499       9.4782      0.00000
    500       9.4861      0.00000
    501       9.4914      0.00000
    502       9.4998      0.00000
    503       9.5165      0.00000
    504       9.5486      0.00000
    505       9.5566      0.00000
    506       9.5794      0.00000
    507       9.5847      0.00000
    508       9.6132      0.00000
    509       9.6416      0.00000
    510       9.6510      0.00000
    511       9.6725      0.00000
    512       9.6915      0.00000
    513       9.7082      0.00000
    514       9.7120      0.00000
    515       9.7357      0.00000
    516       9.7515      0.00000
    517       9.7603      0.00000
    518       9.7855      0.00000
    519       9.8090      0.00000
    520       9.8368      0.00000
    521       9.8406      0.00000
    522       9.8684      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
 12.377 -15.075   0.024  -0.065  -0.044  -0.030   0.081   0.055
-15.075  18.381  -0.030   0.082   0.056   0.038  -0.104  -0.070
  0.024  -0.030  -8.568   0.026   0.021  10.309  -0.034  -0.027
 -0.065   0.082   0.026  -8.642  -0.054  -0.034  10.409   0.073
 -0.044   0.056   0.021  -0.054  -8.600  -0.027   0.073  10.353
 -0.030   0.038  10.309  -0.034  -0.027 -12.256   0.046   0.037
  0.081  -0.104  -0.034  10.409   0.073   0.046 -12.390  -0.098
  0.055  -0.070  -0.027   0.073  10.353   0.037  -0.098 -12.315
 total augmentation occupancy for first ion, spin component:           1
  2.916   0.520  -0.089   0.245   0.169  -0.038   0.108   0.074
  0.520   0.137  -0.084   0.229   0.156  -0.021   0.060   0.041
 -0.089  -0.084   2.209  -0.037  -0.044   0.262  -0.036  -0.031
  0.245   0.229  -0.037   2.371   0.112  -0.036   0.374   0.081
  0.169   0.156  -0.044   0.112   2.263  -0.031   0.081   0.308
 -0.038  -0.021   0.262  -0.036  -0.031   0.035  -0.011  -0.009
  0.108   0.060  -0.036   0.374   0.081  -0.011   0.069   0.024
  0.074   0.041  -0.031   0.081   0.308  -0.009   0.024   0.049


------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.05: real time    0.05
    FORLOC:  cpu time    0.01: real time    0.01
    FORNL :  cpu time    0.44: real time    0.44
    STRESS:  cpu time    1.34: real time    1.34
    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  3158.96112  3158.96112  3158.96112
  Ewald  -16826.19756-16859.57470-15857.08609    19.69128    35.98527   -48.75034
  Hartree  5624.55456  5607.12080  6057.68097     9.62907    19.89419    -9.54998
  E(xc)   -4053.13889 -4053.28490 -4048.55520     0.06181     0.02647    -0.27369
  Local   -2059.37037 -2014.77093 -3383.23090   -28.30100   -55.87035    41.26864
  n-local -2180.09038 -2181.05551 -2195.67408    -0.05804     0.49522     0.71855
  augment  1163.89504  1164.40200  1164.16557    -0.01703    -0.04256     1.00639
  Kinetic 15124.56068 15134.32972 15058.04179    -0.47784    -0.72014    15.63718
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total     -46.82581   -43.87240   -45.69682     0.52825    -0.23190     0.05675
  in kB     -45.78970   -42.90163   -44.68569     0.51656    -0.22677     0.05550
  external pressure =      -44.46 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
 -----------------------------------------------------------------------------------------------
   0.859E+02 -.118E+01 0.100E+03   -.104E+03 0.109E+02 -.127E+03   0.178E+02 -.977E+01 0.264E+02   -.704E-03 -.107E-03 0.926E-05
   0.844E+02 -.245E+01 0.912E+02   -.100E+03 0.137E+02 -.119E+03   0.156E+02 -.112E+02 0.275E+02   -.906E-03 -.142E-03 -.123E-03
   0.936E+02 0.572E+01 0.112E+03   -.112E+03 0.312E+01 -.139E+03   0.182E+02 -.883E+01 0.268E+02   -.910E-03 -.597E-03 0.962E-03
   -.936E+02 -.572E+01 -.112E+03   0.112E+03 -.311E+01 0.139E+03   -.182E+02 0.883E+01 -.268E+02   0.880E-03 0.560E-03 -.965E-03
   -.844E+02 0.245E+01 -.912E+02   0.100E+03 -.137E+02 0.119E+03   -.157E+02 0.112E+02 -.275E+02   0.895E-03 0.117E-03 0.102E-03
   -.859E+02 0.116E+01 -.100E+03   0.104E+03 -.109E+02 0.127E+03   -.178E+02 0.976E+01 -.264E+02   0.659E-03 0.916E-04 -.835E-04
   -.440E+02 0.736E+02 0.997E+02   0.435E+02 -.926E+02 -.127E+03   0.565E+00 0.190E+02 0.278E+02   -.409E-03 0.876E-03 -.183E-03
   -.402E+02 0.735E+02 0.927E+02   0.384E+02 -.924E+02 -.121E+03   0.177E+01 0.189E+02 0.278E+02   -.360E-03 0.839E-03 -.721E-03
   -.510E+02 0.772E+02 0.111E+03   0.517E+02 -.968E+02 -.138E+03   -.726E+00 0.196E+02 0.271E+02   -.819E-03 0.395E-03 0.203E-04
   0.510E+02 -.772E+02 -.111E+03   -.517E+02 0.968E+02 0.138E+03   0.733E+00 -.196E+02 -.271E+02   0.868E-03 -.423E-03 -.899E-04
   0.402E+02 -.735E+02 -.927E+02   -.384E+02 0.924E+02 0.121E+03   -.177E+01 -.189E+02 -.278E+02   0.388E-03 -.851E-03 0.696E-03
   0.440E+02 -.735E+02 -.997E+02   -.435E+02 0.926E+02 0.128E+03   -.555E+00 -.190E+02 -.278E+02   0.437E-03 -.878E-03 0.135E-03
   -.425E+02 -.771E+02 0.991E+02   0.599E+02 0.863E+02 -.127E+03   -.174E+02 -.915E+01 0.274E+02   0.150E-03 -.588E-03 -.341E-03
   -.434E+02 -.720E+02 0.929E+02   0.607E+02 0.797E+02 -.121E+03   -.174E+02 -.771E+01 0.277E+02   0.276E-03 -.229E-03 -.735E-03
   -.419E+02 -.843E+02 0.112E+03   0.590E+02 0.947E+02 -.139E+03   -.170E+02 -.103E+02 0.270E+02   0.435E-04 -.121E-03 0.598E-03
   0.419E+02 0.844E+02 -.112E+03   -.590E+02 -.947E+02 0.139E+03   0.170E+02 0.103E+02 -.270E+02   -.437E-04 0.156E-03 -.642E-03
   0.433E+02 0.720E+02 -.928E+02   -.607E+02 -.797E+02 0.121E+03   0.174E+02 0.772E+01 -.277E+02   -.291E-03 0.264E-03 0.719E-03
   0.425E+02 0.771E+02 -.991E+02   -.599E+02 -.863E+02 0.127E+03   0.174E+02 0.915E+01 -.274E+02   -.860E-04 0.644E-03 0.230E-03
   -.858E+02 -.162E+01 0.969E+02   0.102E+03 -.892E+01 -.124E+03   -.158E+02 0.105E+02 0.276E+02   -.681E-03 -.680E-03 -.101E-02
   -.104E+03 -.825E+01 0.106E+03   0.122E+03 -.655E+00 -.133E+03   -.181E+02 0.890E+01 0.267E+02   -.159E-02 -.111E-02 -.346E-03
   -.885E+02 -.426E+01 0.107E+03   0.104E+03 -.614E+01 -.134E+03   -.157E+02 0.104E+02 0.275E+02   -.251E-03 0.251E-03 0.847E-03
   0.885E+02 0.425E+01 -.107E+03   -.104E+03 0.615E+01 0.134E+03   0.157E+02 -.104E+02 -.274E+02   0.183E-03 -.267E-03 -.807E-03
   0.103E+03 0.824E+01 -.106E+03   -.122E+03 0.672E+00 0.133E+03   0.181E+02 -.891E+01 -.267E+02   0.157E-02 0.110E-02 0.475E-03
   0.858E+02 0.161E+01 -.969E+02   -.102E+03 0.893E+01 0.124E+03   0.158E+02 -.105E+02 -.276E+02   0.622E-03 0.659E-03 0.984E-03
   0.442E+02 -.773E+02 0.910E+02   -.431E+02 0.971E+02 -.118E+03   -.115E+01 -.198E+02 0.269E+02   -.404E-03 0.244E-03 0.193E-03
   0.592E+02 -.875E+02 0.105E+03   -.605E+02 0.108E+03 -.132E+03   0.134E+01 -.204E+02 0.265E+02   -.102E-02 0.639E-03 0.311E-03
   0.475E+02 -.798E+02 0.108E+03   -.484E+02 0.100E+03 -.135E+03   0.919E+00 -.202E+02 0.268E+02   -.682E-03 0.675E-03 0.108E-02
   -.475E+02 0.798E+02 -.108E+03   0.484E+02 -.100E+03 0.135E+03   -.911E+00 0.202E+02 -.268E+02   0.718E-03 -.692E-03 -.108E-02
   -.592E+02 0.875E+02 -.105E+03   0.605E+02 -.108E+03 0.132E+03   -.133E+01 0.204E+02 -.265E+02   0.105E-02 -.626E-03 -.191E-03
   -.442E+02 0.773E+02 -.910E+02   0.431E+02 -.971E+02 0.118E+03   0.115E+01 0.198E+02 -.269E+02   0.437E-03 -.261E-03 -.208E-03
   0.436E+02 0.761E+02 0.898E+02   -.611E+02 -.851E+02 -.117E+03   0.175E+02 0.902E+01 0.268E+02   0.158E-03 -.297E-03 -.347E-03
   0.454E+02 0.944E+02 0.106E+03   -.621E+02 -.106E+03 -.132E+03   0.168E+02 0.116E+02 0.265E+02   0.308E-03 -.565E-03 0.394E-03
   0.405E+02 0.813E+02 0.108E+03   -.570E+02 -.923E+02 -.135E+03   0.165E+02 0.109E+02 0.270E+02   0.294E-03 -.823E-04 0.704E-03
   -.405E+02 -.813E+02 -.108E+03   0.570E+02 0.922E+02 0.135E+03   -.165E+02 -.109E+02 -.270E+02   -.282E-03 0.125E-03 -.693E-03
   -.454E+02 -.944E+02 -.106E+03   0.621E+02 0.106E+03 0.132E+03   -.168E+02 -.116E+02 -.265E+02   -.342E-03 0.574E-03 -.304E-03
   -.436E+02 -.761E+02 -.898E+02   0.612E+02 0.851E+02 0.117E+03   -.175E+02 -.901E+01 -.268E+02   -.149E-03 0.337E-03 0.338E-03
   -.607E+02 -.285E+02 -.621E+01   0.861E+02 0.484E+02 0.657E+01   -.254E+02 -.198E+02 -.352E+00   -.266E-03 0.635E-04 -.430E-03
   -.645E+02 -.213E+02 -.888E+01   0.902E+02 0.402E+02 0.871E+01   -.258E+02 -.189E+02 0.178E+00   -.168E-03 0.759E-04 -.327E-03
   -.646E+02 -.278E+02 0.390E+01   0.905E+02 0.474E+02 -.328E+01   -.259E+02 -.196E+02 -.617E+00   -.530E-04 -.108E-03 0.582E-03
   0.645E+02 0.278E+02 -.390E+01   -.904E+02 -.474E+02 0.328E+01   0.259E+02 0.196E+02 0.618E+00   -.354E-04 0.560E-04 -.626E-03
   0.645E+02 0.213E+02 0.888E+01   -.902E+02 -.401E+02 -.871E+01   0.257E+02 0.189E+02 -.174E+00   0.123E-03 -.103E-03 0.406E-03
   0.607E+02 0.285E+02 0.621E+01   -.861E+02 -.483E+02 -.657E+01   0.254E+02 0.198E+02 0.351E+00   0.140E-03 -.151E-03 0.407E-03
   0.558E+02 -.448E+02 -.131E+01   -.856E+02 0.569E+02 0.106E+01   0.299E+02 -.122E+02 0.246E+00   0.144E-03 0.256E-03 -.741E-03
   0.515E+02 -.461E+02 -.619E+01   -.807E+02 0.590E+02 0.566E+01   0.292E+02 -.129E+02 0.525E+00   0.203E-03 0.115E-03 -.805E-03
   0.545E+02 -.399E+02 0.100E+02   -.843E+02 0.526E+02 -.100E+02   0.298E+02 -.127E+02 0.105E-01   0.195E-03 0.330E-03 0.265E-03
   -.544E+02 0.399E+02 -.100E+02   0.842E+02 -.525E+02 0.100E+02   -.298E+02 0.127E+02 -.129E-01   -.539E-04 -.383E-03 -.304E-03
   -.515E+02 0.461E+02 0.619E+01   0.807E+02 -.590E+02 -.567E+01   -.292E+02 0.129E+02 -.524E+00   -.112E-03 -.160E-03 0.874E-03
   -.558E+02 0.448E+02 0.131E+01   0.856E+02 -.569E+02 -.106E+01   -.299E+02 0.122E+02 -.248E+00   -.356E-04 -.300E-03 0.726E-03
   0.538E+01 0.661E+02 -.189E+01   -.167E+01 -.982E+02 0.206E+01   -.370E+01 0.321E+02 -.169E+00   0.545E-04 0.366E-03 -.116E-04
   0.125E+02 0.661E+02 -.529E+01   -.907E+01 -.980E+02 0.471E+01   -.343E+01 0.318E+02 0.586E+00   -.289E-04 0.144E-03 0.318E-03
   0.112E+02 0.685E+02 0.109E+02   -.713E+01 -.100E+03 -.111E+02   -.411E+01 0.319E+02 0.183E+00   -.131E-03 -.193E-03 0.854E-03
   -.112E+02 -.684E+02 -.109E+02   0.714E+01 0.100E+03 0.111E+02   0.412E+01 -.319E+02 -.182E+00   0.780E-04 0.287E-03 -.894E-03
   -.125E+02 -.661E+02 0.530E+01   0.908E+01 0.979E+02 -.473E+01   0.342E+01 -.318E+02 -.584E+00   0.301E-04 -.597E-04 -.272E-03
   -.538E+01 -.661E+02 0.188E+01   0.168E+01 0.981E+02 -.205E+01   0.370E+01 -.321E+02 0.169E+00   -.590E-04 -.232E-03 -.166E-04
   -.883E+02 0.141E+02 0.567E+01   0.117E+03 0.465E+00 -.711E+01   -.286E+02 -.145E+02 0.143E+01   -.247E-03 0.184E-03 -.457E-03
   -.885E+02 0.127E+02 -.108E+02   0.117E+03 0.197E+01 0.122E+02   -.287E+02 -.147E+02 -.143E+01   0.250E-04 0.169E-03 -.127E-02
   -.837E+02 0.113E+02 0.161E+02   0.112E+03 0.367E+01 -.175E+02   -.282E+02 -.150E+02 0.144E+01   0.197E-03 -.991E-04 0.426E-04
   0.837E+02 -.113E+02 -.161E+02   -.112E+03 -.368E+01 0.175E+02   0.282E+02 0.150E+02 -.144E+01   -.129E-03 0.129E-03 -.977E-04
   0.885E+02 -.127E+02 0.108E+02   -.117E+03 -.196E+01 -.122E+02   0.287E+02 0.147E+02 0.143E+01   0.168E-04 -.175E-03 0.132E-02
   0.884E+02 -.141E+02 -.569E+01   -.117E+03 -.450E+00 0.713E+01   0.286E+02 0.145E+02 -.143E+01   0.328E-03 -.160E-03 0.416E-03
   0.353E+02 -.742E+02 -.119E+02   -.626E+02 0.907E+02 0.131E+02   0.273E+02 -.164E+02 -.120E+01   0.239E-03 0.848E-04 0.351E-03
   0.341E+02 -.823E+02 -.134E+02   -.611E+02 0.997E+02 0.151E+02   0.270E+02 -.175E+02 -.164E+01   0.898E-04 0.132E-03 0.517E-03
   0.310E+02 -.803E+02 0.788E+01   -.581E+02 0.974E+02 -.821E+01   0.272E+02 -.171E+02 0.332E+00   0.442E-04 0.506E-04 0.152E-02
   -.310E+02 0.803E+02 -.789E+01   0.581E+02 -.974E+02 0.823E+01   -.272E+02 0.171E+02 -.335E+00   -.637E-04 -.217E-04 -.155E-02
   -.341E+02 0.823E+02 0.135E+02   0.611E+02 -.997E+02 -.151E+02   -.270E+02 0.175E+02 0.164E+01   -.110E-03 -.725E-04 -.449E-03
   -.353E+02 0.742E+02 0.119E+02   0.626E+02 -.907E+02 -.131E+02   -.273E+02 0.164E+02 0.121E+01   -.226E-03 -.507E-04 -.389E-03
   0.455E+02 0.665E+02 -.476E+01   -.461E+02 -.983E+02 0.553E+01   0.573E+00 0.318E+02 -.762E+00   0.473E-03 -.278E-03 -.847E-04
   0.541E+02 0.704E+02 -.146E+02   -.557E+02 -.103E+03 0.164E+02   0.161E+01 0.321E+02 -.182E+01   -.114E-03 0.949E-04 -.225E-03
   0.544E+02 0.696E+02 0.893E+01   -.557E+02 -.102E+03 -.932E+01   0.130E+01 0.322E+02 0.389E+00   0.109E-03 -.929E-04 0.481E-03
   -.544E+02 -.697E+02 -.892E+01   0.557E+02 0.102E+03 0.931E+01   -.130E+01 -.322E+02 -.386E+00   -.115E-03 0.223E-04 -.514E-03
   -.541E+02 -.703E+02 0.146E+02   0.557E+02 0.102E+03 -.164E+02   -.162E+01 -.321E+02 0.182E+01   0.582E-04 -.868E-04 0.291E-03
   -.455E+02 -.665E+02 0.476E+01   0.461E+02 0.983E+02 -.552E+01   -.576E+00 -.318E+02 0.761E+00   -.496E-03 0.206E-03 0.665E-04
   0.212E+02 0.185E+01 -.459E+02   -.346E+02 -.292E+01 0.766E+02   0.133E+02 0.107E+01 -.307E+02   -.419E-03 0.233E-03 -.648E-03
   -.350E+00 -.283E+00 -.487E+02   0.347E+00 0.224E+00 0.813E+02   0.317E-02 0.631E-01 -.326E+02   0.358E-03 -.409E-04 -.229E-03
   -.160E+01 -.498E+00 0.361E+02   0.273E+01 0.626E+00 -.684E+02   -.113E+01 -.123E+00 0.323E+02   -.498E-04 0.302E-04 0.613E-03
   0.160E+01 0.497E+00 -.361E+02   -.272E+01 -.627E+00 0.684E+02   0.112E+01 0.124E+00 -.323E+02   0.691E-04 -.428E-04 -.675E-03
   0.340E+00 0.279E+00 0.487E+02   -.337E+00 -.219E+00 -.814E+02   -.163E-02 -.642E-01 0.326E+02   -.348E-03 0.413E-04 0.341E-03
   -.213E+02 -.186E+01 0.459E+02   0.347E+02 0.293E+01 -.766E+02   -.134E+02 -.108E+01 0.307E+02   0.413E-03 -.237E-03 0.646E-03
   0.100E+03 0.500E+02 -.960E+01   -.983E+02 -.503E+02 0.981E+01   -.202E+01 0.226E+00 -.206E+00   -.126E-03 -.241E-03 -.685E-03
   0.111E+03 0.520E+02 -.258E+02   -.109E+03 -.531E+02 0.256E+02   -.190E+01 0.101E+01 0.161E+00   0.111E-03 0.234E-03 -.339E-03
   0.106E+03 0.479E+02 0.157E+02   -.104E+03 -.486E+02 -.157E+02   -.199E+01 0.684E+00 -.407E-01   -.487E-04 0.733E-04 0.156E-02
   -.106E+03 -.479E+02 -.158E+02   0.104E+03 0.486E+02 0.157E+02   0.199E+01 -.683E+00 0.409E-01   -.159E-04 -.292E-04 -.163E-02
   -.111E+03 -.520E+02 0.258E+02   0.109E+03 0.530E+02 -.256E+02   0.190E+01 -.101E+01 -.161E+00   -.169E-03 -.171E-03 0.473E-03
   -.100E+03 -.501E+02 0.960E+01   0.983E+02 0.503E+02 -.981E+01   0.201E+01 -.223E+00 0.206E+00   0.813E-04 0.294E-03 0.622E-03
   -.884E+02 0.685E+02 -.102E+02   0.879E+02 -.664E+02 0.101E+02   0.497E+00 -.208E+01 0.707E-01   -.562E-04 0.616E-04 -.890E-03
   -.977E+02 0.700E+02 -.248E+02   0.976E+02 -.679E+02 0.246E+02   0.309E-01 -.216E+01 0.171E+00   -.379E-04 -.229E-03 -.655E-03
   -.981E+02 0.658E+02 0.188E+02   0.976E+02 -.638E+02 -.187E+02   0.451E+00 -.196E+01 -.739E-01   0.114E-04 -.308E-04 0.112E-02
   0.981E+02 -.658E+02 -.188E+02   -.976E+02 0.638E+02 0.187E+02   -.451E+00 0.196E+01 0.740E-01   -.301E-05 -.326E-04 -.119E-02
   0.977E+02 -.701E+02 0.248E+02   -.976E+02 0.679E+02 -.246E+02   -.309E-01 0.216E+01 -.170E+00   0.117E-04 0.142E-03 0.795E-03
   0.884E+02 -.685E+02 0.102E+02   -.879E+02 0.664E+02 -.102E+02   -.499E+00 0.208E+01 -.734E-01   0.246E-04 -.161E-03 0.824E-03
   -.879E+01 -.111E+03 -.847E+01   0.737E+01 0.109E+03 0.889E+01   0.141E+01 0.153E+01 -.426E+00   0.178E-04 0.201E-03 -.705E-03
   -.111E+02 -.122E+03 -.251E+02   0.924E+01 0.121E+03 0.250E+02   0.184E+01 0.114E+01 0.151E+00   0.939E-04 -.118E-03 -.551E-03
   -.127E+02 -.116E+03 0.184E+02   0.111E+02 0.115E+03 -.182E+02   0.157E+01 0.134E+01 -.161E+00   -.126E-03 0.522E-04 0.134E-02
   0.127E+02 0.116E+03 -.184E+02   -.111E+02 -.115E+03 0.182E+02   -.157E+01 -.135E+01 0.162E+00   0.221E-03 -.893E-05 -.140E-02
   0.111E+02 0.122E+03 0.252E+02   -.924E+01 -.121E+03 -.250E+02   -.184E+01 -.114E+01 -.151E+00   -.224E-04 0.130E-03 0.681E-03
   0.881E+01 0.111E+03 0.843E+01   -.740E+01 -.109E+03 -.886E+01   -.140E+01 -.153E+01 0.427E+00   0.112E-03 -.154E-03 0.641E-03
   -.921E+00 -.437E+01 -.685E+02   0.897E+00 0.434E+01 0.686E+02   0.225E-01 0.361E-01 -.565E-01   -.236E-03 -.844E-04 -.109E-02
   0.181E+01 -.163E+01 -.308E+02   -.178E+01 0.155E+01 0.312E+02   -.295E-01 0.786E-01 -.479E+00   0.202E-04 -.647E-04 0.113E-02
   -.560E+01 -.667E+01 -.498E+02   0.547E+01 0.667E+01 0.500E+02   0.138E+00 0.610E-02 -.209E+00   -.148E-03 -.115E-04 -.148E-03
   -.180E+01 0.162E+01 0.307E+02   0.177E+01 -.154E+01 -.312E+02   0.298E-01 -.785E-01 0.480E+00   -.265E-04 0.655E-04 -.111E-02
   0.916E+00 0.437E+01 0.685E+02   -.892E+00 -.434E+01 -.686E+02   -.219E-01 -.358E-01 0.569E-01   0.223E-03 0.877E-04 0.113E-02
   0.561E+01 0.669E+01 0.497E+02   -.547E+01 -.668E+01 -.500E+02   -.139E+00 -.673E-02 0.210E+00   0.143E-03 0.151E-04 0.132E-03
   -.829E+01 -.588E+01 -.586E+02   0.806E+01 0.575E+01 0.589E+02   0.221E+00 0.132E+00 -.344E+00   -.208E-03 0.334E-04 -.130E-02
   0.173E+01 -.392E-01 -.494E+02   -.169E+01 0.335E-01 0.493E+02   -.358E-01 -.682E-03 0.379E-01   -.315E-03 -.142E-03 0.994E-04
   0.226E+01 0.371E+00 -.436E+02   -.224E+01 -.494E+00 0.437E+02   -.286E-01 0.126E+00 -.163E+00   -.238E-04 -.276E-03 0.116E-02
   -.227E+01 -.363E+00 0.436E+02   0.225E+01 0.485E+00 -.437E+02   0.289E-01 -.125E+00 0.161E+00   0.181E-04 0.282E-03 -.129E-02
   -.170E+01 0.680E-01 0.494E+02   0.166E+01 -.621E-01 -.494E+02   0.350E-01 0.308E-03 -.386E-01   0.308E-03 0.146E-03 0.833E-04
   0.831E+01 0.587E+01 0.586E+02   -.808E+01 -.574E+01 -.589E+02   -.222E+00 -.133E+00 0.343E+00   0.183E-03 -.405E-04 0.120E-02
   0.792E+01 0.398E+02 0.631E+00   -.880E+01 -.392E+02 -.495E+00   0.867E+00 -.594E+00 -.144E+00   -.219E-04 -.114E-03 -.163E-03
   0.865E+01 0.404E+02 -.684E+01   -.974E+01 -.396E+02 0.671E+01   0.110E+01 -.834E+00 0.129E+00   -.109E-04 0.450E-04 -.171E-03
   0.107E+02 0.402E+02 0.912E+01   -.117E+02 -.396E+02 -.903E+01   0.109E+01 -.650E+00 -.963E-01   0.858E-05 0.195E-05 0.581E-03
   -.107E+02 -.403E+02 -.913E+01   0.118E+02 0.396E+02 0.905E+01   -.109E+01 0.661E+00 0.996E-01   -.363E-04 -.930E-04 -.619E-03
   -.864E+01 -.405E+02 0.684E+01   0.974E+01 0.396E+02 -.671E+01   -.110E+01 0.845E+00 -.129E+00   0.713E-05 -.131E-03 0.222E-03
   -.791E+01 -.398E+02 -.644E+00   0.879E+01 0.392E+02 0.507E+00   -.867E+00 0.611E+00 0.146E+00   0.124E-04 -.429E-06 0.134E-03
   -.379E+02 -.106E+02 -.552E+01   0.379E+02 0.924E+01 0.537E+01   -.303E-02 0.131E+01 0.152E+00   0.652E-05 0.604E-05 -.464E-03
   -.395E+02 -.114E+02 -.771E+01   0.393E+02 0.101E+02 0.752E+01   0.177E+00 0.136E+01 0.193E+00   0.137E-03 0.135E-03 -.341E-03
   -.414E+02 -.134E+02 0.861E+01   0.414E+02 0.122E+02 -.850E+01   0.598E-01 0.121E+01 -.126E+00   -.771E-05 -.419E-04 0.599E-03
   0.415E+02 0.134E+02 -.861E+01   -.414E+02 -.122E+02 0.851E+01   -.701E-01 -.121E+01 0.127E+00   0.833E-04 0.945E-04 -.629E-03
   0.395E+02 0.115E+02 0.772E+01   -.393E+02 -.101E+02 -.753E+01   -.182E+00 -.137E+01 -.196E+00   -.604E-04 -.929E-04 0.406E-03
   0.379E+02 0.106E+02 0.553E+01   -.379E+02 -.928E+01 -.537E+01   -.728E-02 -.132E+01 -.152E+00   0.799E-04 0.586E-04 0.437E-03
   0.300E+02 -.293E+02 -.372E+01   -.289E+02 0.299E+02 0.361E+01   -.118E+01 -.660E+00 0.101E+00   0.474E-04 0.681E-04 -.271E-03
   0.304E+02 -.279E+02 -.768E+01   -.291E+02 0.285E+02 0.753E+01   -.129E+01 -.529E+00 0.138E+00   -.796E-04 0.249E-04 -.178E-03
   0.315E+02 -.294E+02 0.923E+01   -.304E+02 0.299E+02 -.913E+01   -.104E+01 -.497E+00 -.117E+00   -.826E-06 0.131E-03 0.502E-03
   -.315E+02 0.295E+02 -.923E+01   0.305E+02 -.299E+02 0.913E+01   0.106E+01 0.491E+00 0.118E+00   -.777E-04 -.844E-04 -.536E-03
   -.305E+02 0.279E+02 0.770E+01   0.292E+02 -.285E+02 -.755E+01   0.130E+01 0.526E+00 -.142E+00   0.480E-05 0.137E-04 0.240E-03
   -.301E+02 0.293E+02 0.373E+01   0.289E+02 -.300E+02 -.362E+01   0.120E+01 0.657E+00 -.104E+00   -.141E-03 -.245E-04 0.258E-03
   -.165E+01 -.681E-01 0.721E+02   0.191E+01 0.897E-01 -.800E+02   -.259E+00 -.198E-01 0.784E+01   0.123E-04 -.279E-05 -.149E-03
   0.170E+00 0.122E+00 -.706E+02   -.177E+00 -.129E+00 0.785E+02   0.296E-02 0.919E-02 -.789E+01   -.200E-04 -.287E-05 0.126E-03
   0.217E+02 0.115E+01 -.649E+02   -.249E+02 -.141E+01 0.720E+02   0.318E+01 0.261E+00 -.711E+01   0.247E-04 -.621E-05 0.184E-04
   -.216E+02 -.115E+01 0.649E+02   0.248E+02 0.141E+01 -.720E+02   -.317E+01 -.260E+00 0.711E+01   -.227E-04 0.611E-05 -.345E-04
   -.175E+00 -.120E+00 0.706E+02   0.182E+00 0.127E+00 -.785E+02   -.332E-02 -.901E-02 0.789E+01   0.218E-04 0.317E-05 -.132E-03
   0.166E+01 0.670E-01 -.721E+02   -.192E+01 -.884E-01 0.800E+02   0.260E+00 0.195E-01 -.784E+01   -.100E-04 0.188E-05 0.147E-03
 -----------------------------------------------------------------------------------------------
   0.155E-01 -.263E-02 0.185E-01   0.496E-12 -.156E-12 -.711E-13   -.150E-01 0.223E-02 -.170E-01   0.105E-03 0.736E-04 -.709E-04
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      2.80809      0.68467      0.50788         0.009954     -0.002723      0.006268
      2.94069      0.74427      7.36393         0.001850     -0.003169      0.003220
      2.79875      0.65941     14.33156         0.001135     -0.003109      0.004967
      1.97867      7.61295      6.40312        -0.000947      0.002811     -0.005113
      1.83682      7.52816     13.37061        -0.001885      0.001662     -0.001207
      1.96960      7.58777     20.22651        -0.008365      0.000950     -0.003619
      7.49600      2.16245      0.45280        -0.000496     -0.010224     -0.002776
      7.43777      2.18675      7.36244         0.002746     -0.006368     -0.000989
      7.54484      2.13560     14.30661        -0.003901      0.006227      0.009168
     -2.76725      6.13681      6.42790         0.004692     -0.005027     -0.007601
     -2.66032      6.08566     13.37212        -0.001890      0.008046      0.003316
     -2.71855      6.11000     20.28173         0.002174      0.011320      0.003874
      3.95521      5.39847      0.44635        -0.009568     -0.003809     -0.007173
      3.95028      5.34367      7.35598        -0.008462     -0.003458      0.002863
      3.94634      5.44714     14.29420        -0.001401      0.001618     -0.011180
      0.83123      2.82530      6.44034        -0.000057     -0.001519      0.012234
      0.82724      2.92872     13.37858         0.006991      0.004080     -0.001112
      0.82231      2.87392     20.28814         0.006459      0.003214      0.011048
      1.85397      7.54620      3.90030        -0.001117     -0.005797      0.000215
      1.96374      7.60837     10.87446         0.002030     -0.006525     -0.013247
      1.84623      7.54267     17.72521         0.013714     -0.013367     -0.017069
      2.93113      0.72971      3.00924        -0.012153      0.010659      0.013961
      2.81369      0.66402      9.86011        -0.001273      0.005571      0.012236
      2.92370      0.72627     16.83441         0.002260      0.004406     -0.002476
     -2.69129      6.12649      3.92918        -0.000632      0.017631     -0.018808
     -2.79560      6.18063     10.87440        -0.001639     -0.001770      0.010047
     -2.78435      6.18546     17.77758        -0.004363      0.007065     -0.003928
      7.56180      2.08707      2.95698         0.005714     -0.005964      0.002927
      7.57299      2.09183      9.86020         0.002941      0.002307     -0.010403
      7.46907      2.14588     16.80537         0.000912     -0.015980      0.016300
      0.82857      2.88311      3.94088         0.003865     -0.001306     -0.011604
      0.83035      2.74314     10.88413         0.006643     -0.000216     -0.002032
      0.83628      2.77299     17.78732         0.002803     -0.001637     -0.018777
      3.94126      5.49936      2.94728        -0.004676      0.001504      0.016517
      3.94716      5.52919      9.85044        -0.006725      0.001338      0.003120
      3.94902      5.38923     16.79369        -0.005747      0.000954      0.009365
     -0.85279      4.03265      1.73944        -0.002672      0.009535      0.007897
     -0.84007      4.02363      8.63603         0.007447      0.005460      0.003510
     -0.84852      4.03768     15.57783         0.003847      0.002219      0.000853
      5.62610      4.23469      5.15667         0.001741      0.002474     -0.000712
      5.61754      4.24879     12.09848        -0.003998     -0.003100     -0.002796
      5.63023      4.23977     18.99509         0.010103     -0.003494     -0.008050
      1.70674      5.51021      1.69823         0.001157      0.001739     -0.004129
      1.71208      5.53989      8.61535        -0.007568      0.004067     -0.003785
      1.70770      5.50894     15.54293         0.002977     -0.003050      0.001269
      3.06996      2.76339      5.19167        -0.010958      0.006036     -0.001534
      3.06551      2.73258     12.11925         0.001319     -0.001715      0.003956
      3.07083      2.76229     19.03639        -0.008115      0.000799      0.003627
     -0.87796      6.98702      1.73807         0.001729     -0.010600     -0.004188
     -0.87280      6.98590      8.61817         0.002828     -0.001594      0.005534
     -0.85612      6.99461     15.56551        -0.001002      0.011659     -0.002253
      5.63363      1.27790      5.16905         0.002562     -0.017662      0.002525
      5.65035      1.28661     12.11637        -0.002038     -0.004247     -0.005078
      5.65560      1.28547     18.99640        -0.000289      0.002845      0.004282
      5.02833      1.01396      1.66561         0.011260      0.000060     -0.004749
      5.03498      1.01659      8.70883        -0.002882     -0.002381     -0.007768
      5.01184      1.04135     15.49104         0.003294     -0.006467      0.001953
     -0.23424      7.23114      5.24343        -0.005870      0.003985     -0.001945
     -0.25750      7.25592     12.02572         0.000618      0.000049      0.008388
     -0.25072      7.25855     19.06908        -0.014957     -0.003669      0.004835
      6.14622      3.80631      1.77898        -0.003211      0.013571      0.001647
      6.15224      3.84669      8.72323         0.003707      0.000525      0.008699
      6.14538      3.84197     15.52825        -0.000971      0.006976      0.000503
     -1.36776      4.43044      5.20637         0.003770     -0.007626     -0.000858
     -1.37474      4.42581     12.01135        -0.001891     -0.000817     -0.008821
     -1.36870      4.46618     18.95549         0.005587     -0.012985     -0.001634
      3.17558      3.41075      1.75824         0.004914      0.010549      0.000381
      3.14392      3.41061      8.72597        -0.002079     -0.003126      0.002656
      3.15205      3.39076     15.51732         0.003594      0.004660      0.001148
      1.62551      4.88160      5.21713        -0.004313     -0.001589     -0.000934
      1.63351      4.86183     12.00854         0.001099      0.003845     -0.002106
      1.60182      4.86163     18.97635        -0.006231     -0.007199     -0.000893
      0.05338      0.00319      1.60530         0.001227      0.004076     -0.002726
      0.00347      0.00178      8.26600        -0.000344      0.004098     -0.003303
     -4.79171      8.26756     15.79643         0.000425      0.005322      0.004290
      0.01711      0.00483      4.93814        -0.000604     -0.005359     -0.003795
     -4.77818      8.27065     12.46864         0.000670     -0.004092      0.000764
     -0.05220     -0.00322     19.12935        -0.000804     -0.004080      0.001956
      1.20789      2.13597      1.77841        -0.011970     -0.000821      0.004724
      1.18757      2.04327      8.65200         0.002104     -0.003836      0.003323
      1.18542      2.07159     15.55079        -0.008163     -0.001342      0.001450
      3.59207      6.20087      5.18380         0.009061      0.000463     -0.001389
      3.58991      6.22917     12.08256        -0.001188      0.003434     -0.003587
      3.56958      6.13616     18.95607         0.013168      0.000016     -0.004735
      7.18745     -0.00929      1.72166         0.003031      0.003682     -0.008518
      7.19540      0.00130      8.64318        -0.003573      0.002407     -0.003715
      7.14211      0.00271     15.53341        -0.001584      0.006952      0.006679
      2.41151     -0.00269      5.20108         0.002080     -0.005967     -0.006350
     -2.41790      8.27114     12.09136         0.003152     -0.001615      0.003853
      2.36597      0.00927     19.01305        -0.002886     -0.002287      0.008414
     -3.55890      6.15246      1.76357        -0.008086     -0.003052     -0.002097
      5.95400      6.22533      8.64597         0.004335      0.001916     -0.001861
     -3.58102      6.20499     15.53975         0.000381     -0.000313     -0.001456
     -1.19358      2.06751      5.19479        -0.001201     -0.000288      0.001488
     -1.17647      2.04715     12.08861        -0.005284     -0.002441      0.001532
     -1.21574      2.12015     18.97096         0.006617      0.002097      0.002301
     -0.00658      5.49357      6.92737        -0.002008      0.004675     -0.003065
     -0.00444      5.50521     13.81238        -0.003593      0.001909     -0.004087
     -0.02502      5.49771      0.00986         0.004225     -0.001566      0.001392
      4.78201      2.76726      6.92217         0.003362     -0.001960      0.003654
      4.78416      2.77888     13.80719         0.002277     -0.004419      0.002748
      4.80255      2.77474     20.72473        -0.004158      0.001407     -0.002031
      4.75815      2.70816      3.47237        -0.007413      0.000522     -0.002034
      4.77574      2.74741     10.40389        -0.002450     -0.006463     -0.001830
      4.76723      2.73967     17.27451        -0.004219      0.002642      0.001392
      0.01029      5.53272      3.46000         0.004137     -0.002567     -0.000383
      0.00178      5.52510     10.33067         0.002297      0.006342      0.001599
      0.01936      5.56433     17.26215         0.007552     -0.000269      0.002164
      3.66796      0.24681      1.72736        -0.013361      0.004577     -0.007775
      3.67685      0.24749      8.63751         0.007160      0.005359     -0.002560
      3.66465      0.25113     15.55429        -0.007107     -0.007782     -0.013937
      1.11292      8.02125      5.18031         0.006018      0.017197      0.016022
      1.10063      8.02485     12.09707        -0.006631      0.004397      0.000915
      1.10962      8.02544     19.00713         0.012280      0.010828      0.008778
      7.50846      3.04112      1.73262        -0.003632     -0.007375      0.000520
      7.49881      3.05800      8.64591        -0.012832     -0.008056      0.001614
      7.49976      3.06317     15.55279        -0.004257      0.001937     -0.019190
     -2.72201      5.20930      5.18176        -0.005142     -0.008084      0.019528
     -2.72126      5.21449     12.08869         0.006703      0.004112     -0.003983
     -2.73082      5.23146     19.00189        -0.008098     -0.001141     -0.000091
      3.16124      4.97375      1.71162         0.005642     -0.003018     -0.007798
      3.15484      4.97027      8.63678         0.019934      0.000366     -0.009584
      3.15233      4.95282     15.53472         0.001535     -0.006445     -0.011507
      1.62513      3.31964      5.19981         0.009702      0.000947      0.011902
      1.62257      3.30220     12.09783        -0.011973     -0.004766      0.006654
      1.61610      3.29871     19.02296         0.007744     -0.001556      0.007095
      0.04998      0.00746      3.95853         0.001575      0.001844      0.005216
     -4.77859      8.26931     13.44677        -0.003885      0.002234     -0.001095
      9.10441     -0.03562     20.02346         0.000913     -0.000418     -0.008032
      0.44739      0.03540      0.71048        -0.001155      0.000557      0.008618
      0.00392      0.00309      7.28782         0.003844     -0.002199      0.003495
     -4.82473      8.26496     16.77604        -0.001642     -0.001862     -0.005526
 -----------------------------------------------------------------------------------
    total drift:                                0.000630     -0.000332      0.001447


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -934.63142286 eV

  energy  without entropy=     -934.63142286  energy(sigma->0) =     -934.63142286
 
 d Force = 0.1996384E-03[ 0.987E-04, 0.301E-03]  d Energy = 0.2050238E-03-0.539E-05
 d Force =-0.1886617E+00[-0.188E+00,-0.190E+00]  d Ewald  =-0.1886605E+00-0.116E-05


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.04: real time    0.04


--------------------------------------------------------------------------------------------------------


 stress matrix after NEB project (eV)
    -46.82581      0.52825      0.05675
      0.52825    -43.87240     -0.23190
      0.05675     -0.23190    -45.69682
  FORCES: max atom, RMS     0.025788    0.010868
  FORCE total and by dimension    0.124869    0.019934
  Stress total and by dimension   78.780170   46.825809


--------------------------------------------------------------------------------------------------------


    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   :      61334.72 KBytes
  max/ min on nodes  :       5749.85       4788.43

    ORTHCH:  cpu time    0.24: real time    0.25
     LOOP+:  cpu time   12.26: real time   12.33


----------------------------------------- Iteration   83(   1)  ---------------------------------------


    POTLOK:  cpu time    0.03: real time    0.03
    SETDIJ:  cpu time    0.01: real time    0.01
     EDDAV:  cpu time    1.76: real time    1.77
       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    1.85: real time    1.86

 eigenvalue-minimisations  :  4248
 total energy-change (2. order) : 0.2416364E-03  (-0.1262903E-01)
 number of electron     863.9999978 magnetization 
 augmentation part      122.8608051 magnetization 

 Broyden mixing:
  rms(total) = 0.71664E-02    rms(broyden)= 0.71299E-02
  rms(prec ) = 0.73032E-02
  weight for this iteration     100.00

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      3158.96111844
  Ewald energy   TEWEN  =    -49542.29814637
  -Hartree energ DENC   =    -17289.42047906
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      3631.59645947
  PAW double counting   =    101760.86236703  -101757.11666515
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -8039.90211969
  atomic energy  EATOM  =     67142.68628395
  ---------------------------------------------------
  free energy    TOTEN  =      -934.63118138 eV

  energy without entropy =     -934.63118138  energy(sigma->0) =     -934.63118138


--------------------------------------------------------------------------------------------------------




----------------------------------------- Iteration   83(   2)  ---------------------------------------


    POTLOK:  cpu time    0.03: real time    0.03
    SETDIJ:  cpu time    0.01: real time    0.01
    EDDIAG:  cpu time    0.34: real time    0.34
  RMM-DIIS:  cpu time    0.72: real time    0.73
    ORTHCH:  cpu time    0.12: real time    0.12
       DOS:  cpu time    0.00: real time    0.00
    CHARGE:  cpu time    0.04: real time    0.05
    MIXING:  cpu time    0.00: real time    0.00
    --------------------------------------------
      LOOP:  cpu time    1.26: real time    1.28

 eigenvalue-minimisations  :  4176
 total energy-change (2. order) :-0.2996328E-03  (-0.3366848E-03)
 number of electron     863.9999978 magnetization 
 augmentation part      122.8607670 magnetization 

 Broyden mixing:
  rms(total) = 0.29015E-02    rms(broyden)= 0.28900E-02
  rms(prec ) = 0.30472E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.9561
  0.9561

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      3158.96111844
  Ewald energy   TEWEN  =    -49542.29814637
  -Hartree energ DENC   =    -17289.43197937
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      3631.59728607
  PAW double counting   =    101762.69910327  -101758.95363468
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -8039.89151232
  atomic energy  EATOM  =     67142.68628395
  ---------------------------------------------------
  free energy    TOTEN  =      -934.63148102 eV

  energy without entropy =     -934.63148102  energy(sigma->0) =     -934.63148102


--------------------------------------------------------------------------------------------------------




----------------------------------------- Iteration   83(   3)  ---------------------------------------


    POTLOK:  cpu time    0.03: real time    0.03
    SETDIJ:  cpu time    0.01: real time    0.01
    EDDIAG:  cpu time    0.34: real time    0.34
  RMM-DIIS:  cpu time    0.88: real time    0.88
    ORTHCH:  cpu time    0.12: real time    0.12
       DOS:  cpu time    0.00: real time    0.00
    CHARGE:  cpu time    0.04: real time    0.04
    MIXING:  cpu time    0.00: real time    0.00
    --------------------------------------------
      LOOP:  cpu time    1.42: real time    1.43

 eigenvalue-minimisations  :  5060
 total energy-change (2. order) : 0.2211513E-04  (-0.1100944E-04)
 number of electron     863.9999978 magnetization 
 augmentation part      122.8607915 magnetization 

 Broyden mixing:
  rms(total) = 0.18508E-02    rms(broyden)= 0.18493E-02
  rms(prec ) = 0.19559E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.6659
  1.0516  2.2802

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      3158.96111844
  Ewald energy   TEWEN  =    -49542.29814637
  -Hartree energ DENC   =    -17289.43318268
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      3631.59730316
  PAW double counting   =    101763.03908091  -101759.29402298
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -8039.88989332
  atomic energy  EATOM  =     67142.68628395
  ---------------------------------------------------
  free energy    TOTEN  =      -934.63145890 eV

  energy without entropy =     -934.63145890  energy(sigma->0) =     -934.63145890


--------------------------------------------------------------------------------------------------------




----------------------------------------- Iteration   83(   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    0.79
    ORTHCH:  cpu time    0.12: real time    0.12
       DOS:  cpu time    0.00: real time    0.00
    CHARGE:  cpu time    0.05: real time    0.05
    MIXING:  cpu time    0.00: real time    0.00
    --------------------------------------------
      LOOP:  cpu time    1.33: real time    1.34

 eigenvalue-minimisations  :  4344
 total energy-change (2. order) : 0.5607828E-05  (-0.5821760E-05)
 number of electron     863.9999978 magnetization 
 augmentation part      122.8608470 magnetization 

 Broyden mixing:
  rms(total) = 0.62074E-03    rms(broyden)= 0.62006E-03
  rms(prec ) = 0.65746E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.3151
  2.2506  0.9777  0.7170

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      3158.96111844
  Ewald energy   TEWEN  =    -49542.29814637
  -Hartree energ DENC   =    -17289.43338962
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      3631.59726689
  PAW double counting   =    101763.58704045  -101759.84268457
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -8039.88894245
  atomic energy  EATOM  =     67142.68628395
  ---------------------------------------------------
  free energy    TOTEN  =      -934.63145329 eV

  energy without entropy =     -934.63145329  energy(sigma->0) =     -934.63145329


--------------------------------------------------------------------------------------------------------




----------------------------------------- Iteration   83(   5)  ---------------------------------------


    POTLOK:  cpu time    0.03: real time    0.03
    SETDIJ:  cpu time    0.01: real time    0.01
    EDDIAG:  cpu time    0.42: real time    0.42
  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
    CHARGE:  cpu time    0.05: real time    0.05
    MIXING:  cpu time    0.00: real time    0.00
    --------------------------------------------
      LOOP:  cpu time    1.21: real time    1.22

 eigenvalue-minimisations  :  2998
 total energy-change (2. order) : 0.1119348E-05  (-0.3232158E-06)
 number of electron     863.9999978 magnetization 
 augmentation part      122.8608425 magnetization 

 Broyden mixing:
  rms(total) = 0.38808E-03    rms(broyden)= 0.38804E-03
  rms(prec ) = 0.41047E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.4471
  2.1868  0.9066  1.3475  1.3475

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      3158.96111844
  Ewald energy   TEWEN  =    -49542.29814637
  -Hartree energ DENC   =    -17289.43352578
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      3631.59731239
  PAW double counting   =    101763.63717540  -101759.89283004
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -8039.88884016
  atomic energy  EATOM  =     67142.68628395
  ---------------------------------------------------
  free energy    TOTEN  =      -934.63145217 eV

  energy without entropy =     -934.63145217  energy(sigma->0) =     -934.63145217


--------------------------------------------------------------------------------------------------------




----------------------------------------- Iteration   83(   6)  ---------------------------------------


    POTLOK:  cpu time    0.03: real time    0.03
    SETDIJ:  cpu time    0.01: real time    0.01
    EDDIAG:  cpu time    0.34: real time    0.34
  RMM-DIIS:  cpu time    0.78: real time    0.79
    ORTHCH:  cpu time    0.12: real time    0.12
       DOS:  cpu time    0.00: real time    0.00
    --------------------------------------------
      LOOP:  cpu time    1.28: real time    1.29

 eigenvalue-minimisations  :  4056
 total energy-change (2. order) :-0.1913140E-06  (-0.7332284E-06)
 number of electron     863.9999978 magnetization 
 augmentation part      122.8608425 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      3158.96111844
  Ewald energy   TEWEN  =    -49542.29814637
  -Hartree energ DENC   =    -17289.43360941
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      3631.59739331
  PAW double counting   =    101763.77343269  -101760.02910324
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -8039.88882173
  atomic energy  EATOM  =     67142.68628395
  ---------------------------------------------------
  free energy    TOTEN  =      -934.63145237 eV

  energy without entropy =     -934.63145237  energy(sigma->0) =     -934.63145237


--------------------------------------------------------------------------------------------------------




 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 -71.5093       2 -71.4683       3 -71.4792       4 -71.4794       5 -71.4696
       6 -71.5103       7 -71.5046       8 -71.4609       9 -71.4877      10 -71.4881
      11 -71.4620      12 -71.5059      13 -71.4928      14 -71.4574      15 -71.5072
      16 -71.5075      17 -71.4589      18 -71.4941      19 -71.4771      20 -71.4898
      21 -71.5027      22 -71.5017      23 -71.4893      24 -71.4763      25 -71.4911
      26 -71.4908      27 -71.5344      28 -71.5330      29 -71.4905      30 -71.4905
      31 -71.5070      32 -71.4850      33 -71.5113      34 -71.5101      35 -71.4846
      36 -71.5064      37 -71.7528      38 -71.7379      39 -71.6934      40 -71.6908
      41 -71.7364      42 -71.7500      43 -71.7352      44 -71.7348      45 -71.7095
      46 -71.7066      47 -71.7333      48 -71.7323      49 -71.7130      50 -71.7304
      51 -71.7079      52 -71.7055      53 -71.7286      54 -71.7097      55 -71.6982
      56 -71.6943      57 -71.6974      58 -71.6981      59 -71.6958      60 -71.6997
      61 -71.7513      62 -71.6922      63 -71.6918      64 -71.6928      65 -71.6934
      66 -71.7533      67 -71.7368      68 -71.6921      69 -71.6969      70 -71.6979
      71 -71.6936      72 -71.7383      73 -71.3075      74 -71.0898      75 -71.1483
      76 -71.1482      77 -71.0898      78 -71.3080      79 -44.6560      80 -44.5925
      81 -44.6206      82 -44.6201      83 -44.5927      84 -44.6559      85 -44.7044
      86 -44.6026      87 -44.6122      88 -44.6117      89 -44.6029      90 -44.7047
      91 -44.6173      92 -44.5834      93 -44.6302      94 -44.6300      95 -44.5833
      96 -44.6171      97 -44.7957      98 -44.9517      99 -44.8794     100 -44.9494
     101 -44.7942     102 -44.8769     103 -44.8314     104 -44.8668     105 -44.9019
     106 -44.9039     107 -44.8685     108 -44.8338     109 -86.5560     110 -86.5416
     111 -86.5382     112 -86.5380     113 -86.5419     114 -86.5558     115 -86.5791
     116 -86.5417     117 -86.5348     118 -86.5346     119 -86.5419     120 -86.5797
     121 -86.5646     122 -86.5403     123 -86.5475     124 -86.5473     125 -86.5410
     126 -86.5647     127 -35.7931     128 -35.7668     129 -36.1946     130 -36.1930
     131 -35.7657     132 -35.7927
 
 
 
 E-fermi :   2.0546     XC(G=0): -10.0061     alpha+bet :-11.5698


 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -36.0585      2.00000
      2     -36.0562      2.00000
      3     -36.0188      2.00000
      4     -36.0167      2.00000
      5     -35.9943      2.00000
      6     -35.9919      2.00000
      7     -35.9896      2.00000
      8     -35.9880      2.00000
      9     -35.9521      2.00000
     10     -35.9497      2.00000
     11     -35.9179      2.00000
     12     -35.9164      2.00000
     13     -35.8236      2.00000
     14     -35.8233      2.00000
     15     -35.7840      2.00000
     16     -35.7840      2.00000
     17     -35.7531      2.00000
     18     -35.7528      2.00000
     19     -35.7471      2.00000
     20     -35.7469      2.00000
     21     -35.7433      2.00000
     22     -35.7429      2.00000
     23     -35.7367      2.00000
     24     -35.7363      2.00000
     25     -35.7257      2.00000
     26     -35.7250      2.00000
     27     -35.7162      2.00000
     28     -35.7160      2.00000
     29     -35.7073      2.00000
     30     -35.7068      2.00000
     31     -18.3207      2.00000
     32     -18.3002      2.00000
     33     -18.2952      2.00000
     34     -18.2843      2.00000
     35     -18.2709      2.00000
     36     -18.2588      2.00000
     37     -18.2556      2.00000
     38     -18.2474      2.00000
     39     -18.2469      2.00000
     40     -18.2238      2.00000
     41     -18.2217      2.00000
     42     -18.1712      2.00000
     43     -18.1679      2.00000
     44     -18.1577      2.00000
     45     -18.1515      2.00000
     46     -18.1510      2.00000
     47     -18.0735      2.00000
     48     -18.0640      2.00000
     49     -17.5645      2.00000
     50     -17.4517      2.00000
     51     -17.4440      2.00000
     52     -17.3005      2.00000
     53     -17.2935      2.00000
     54     -17.2743      2.00000
     55     -17.2448      2.00000
     56     -17.2419      2.00000
     57     -17.2342      2.00000
     58     -17.2340      2.00000
     59     -17.2295      2.00000
     60     -17.2294      2.00000
     61     -17.2100      2.00000
     62     -17.1838      2.00000
     63     -17.1835      2.00000
     64     -17.1807      2.00000
     65     -17.1798      2.00000
     66     -17.1744      2.00000
     67     -17.1602      2.00000
     68     -17.1478      2.00000
     69     -17.1317      2.00000
     70     -17.1132      2.00000
     71     -17.1074      2.00000
     72     -17.1034      2.00000
     73     -17.0879      2.00000
     74     -17.0844      2.00000
     75     -17.0817      2.00000
     76     -17.0794      2.00000
     77     -17.0765      2.00000
     78     -17.0721      2.00000
     79     -17.0712      2.00000
     80     -17.0553      2.00000
     81     -17.0521      2.00000
     82     -17.0461      2.00000
     83     -17.0451      2.00000
     84     -17.0384      2.00000
     85     -17.0365      2.00000
     86     -17.0287      2.00000
     87     -17.0273      2.00000
     88     -17.0036      2.00000
     89     -16.9921      2.00000
     90     -16.9624      2.00000
     91     -16.9610      2.00000
     92     -16.9511      2.00000
     93     -16.9343      2.00000
     94     -16.9290      2.00000
     95     -16.9216      2.00000
     96     -16.9210      2.00000
     97     -16.9102      2.00000
     98     -16.8975      2.00000
     99     -16.8935      2.00000
    100     -16.8897      2.00000
    101     -16.8869      2.00000
    102     -16.8829      2.00000
    103     -16.8804      2.00000
    104     -16.8774      2.00000
    105     -16.8740      2.00000
    106     -16.8672      2.00000
    107     -16.8630      2.00000
    108     -16.8625      2.00000
    109     -16.8573      2.00000
    110     -16.8515      2.00000
    111     -16.8513      2.00000
    112     -16.8463      2.00000
    113     -16.8439      2.00000
    114     -16.8402      2.00000
    115     -16.8364      2.00000
    116     -16.8044      2.00000
    117     -16.8031      2.00000
    118     -16.7912      2.00000
    119     -16.7825      2.00000
    120     -16.7770      2.00000
    121     -16.7709      2.00000
    122     -16.7369      2.00000
    123     -16.7301      2.00000
    124     -16.6993      2.00000
    125     -16.6961      2.00000
    126     -16.6951      2.00000
    127     -16.6880      2.00000
    128     -16.6841      2.00000
    129     -16.6827      2.00000
    130     -16.6757      2.00000
    131     -16.6451      2.00000
    132     -16.6441      2.00000
    133     -16.6395      2.00000
    134     -16.6300      2.00000
    135     -16.6141      2.00000
    136     -16.6131      2.00000
    137     -16.5975      2.00000
    138     -16.5928      2.00000
    139     -15.5867      2.00000
    140     -15.4445      2.00000
    141     -15.4434      2.00000
    142     -15.4340      2.00000
    143     -15.4231      2.00000
    144     -15.3913      2.00000
    145     -15.3815      2.00000
    146     -15.3813      2.00000
    147     -15.3722      2.00000
    148     -15.3577      2.00000
    149     -15.3522      2.00000
    150     -15.3473      2.00000
    151     -15.3247      2.00000
    152     -15.3184      2.00000
    153     -15.3144      2.00000
    154     -15.3055      2.00000
    155     -15.2505      2.00000
    156     -15.2455      2.00000
    157     -15.2382      2.00000
    158     -15.2353      2.00000
    159     -15.2291      2.00000
    160     -15.2244      2.00000
    161     -15.2189      2.00000
    162     -15.2054      2.00000
    163     -15.2035      2.00000
    164     -15.1927      2.00000
    165     -15.1891      2.00000
    166     -15.1878      2.00000
    167     -15.1800      2.00000
    168     -15.1793      2.00000
    169     -15.1717      2.00000
    170     -15.1701      2.00000
    171     -15.1675      2.00000
    172     -15.1632      2.00000
    173     -15.1445      2.00000
    174     -15.1413      2.00000
    175     -15.1097      2.00000
    176     -15.1007      2.00000
    177     -15.0932      2.00000
    178     -15.0879      2.00000
    179     -15.0837      2.00000
    180     -15.0834      2.00000
    181     -15.0800      2.00000
    182     -15.0577      2.00000
    183     -15.0550      2.00000
    184     -15.0436      2.00000
    185     -15.0409      2.00000
    186     -15.0351      2.00000
    187     -15.0340      2.00000
    188     -15.0153      2.00000
    189     -15.0118      2.00000
    190     -14.9618      2.00000
    191     -14.9510      2.00000
    192     -14.9490      2.00000
    193     -14.9318      2.00000
    194     -14.7972      2.00000
    195     -14.7421      2.00000
    196     -14.7176      2.00000
    197     -14.6537      2.00000
    198     -14.6405      2.00000
    199      -5.3276      2.00000
    200      -5.1834      2.00000
    201      -5.1759      2.00000
    202      -5.0004      2.00000
    203      -4.9966      2.00000
    204      -4.9344      2.00000
    205      -4.9251      2.00000
    206      -4.9145      2.00000
    207      -4.9064      2.00000
    208      -4.9045      2.00000
    209      -4.8941      2.00000
    210      -4.8520      2.00000
    211      -4.8458      2.00000
    212      -4.8267      2.00000
    213      -4.8206      2.00000
    214      -4.8205      2.00000
    215      -4.8180      2.00000
    216      -4.8148      2.00000
    217      -3.2837      2.00000
    218      -3.1325      2.00000
    219      -3.0808      2.00000
    220      -3.0741      2.00000
    221      -3.0357      2.00000
    222      -3.0214      2.00000
    223      -3.0190      2.00000
    224      -3.0187      2.00000
    225      -3.0021      2.00000
    226      -2.9943      2.00000
    227      -2.9939      2.00000
    228      -2.9785      2.00000
    229      -2.9781      2.00000
    230      -2.9724      2.00000
    231      -2.9648      2.00000
    232      -2.9333      2.00000
    233      -2.9290      2.00000
    234      -2.9273      2.00000
    235      -2.8658      2.00000
    236      -2.8419      2.00000
    237      -2.8163      2.00000
    238      -2.7798      2.00000
    239      -2.7734      2.00000
    240      -2.7532      2.00000
    241      -2.7490      2.00000
    242      -2.7192      2.00000
    243      -2.6911      2.00000
    244      -2.6597      2.00000
    245      -2.6515      2.00000
    246      -2.6409      2.00000
    247      -2.6396      2.00000
    248      -2.6331      2.00000
    249      -2.6050      2.00000
    250      -2.6015      2.00000
    251      -2.5739      2.00000
    252      -2.5594      2.00000
    253      -2.5529      2.00000
    254      -2.5487      2.00000
    255      -2.5451      2.00000
    256      -2.5443      2.00000
    257      -2.4886      2.00000
    258      -2.4808      2.00000
    259      -2.4710      2.00000
    260      -2.4649      2.00000
    261      -2.4610      2.00000
    262      -2.4532      2.00000
    263      -2.4410      2.00000
    264      -2.4360      2.00000
    265      -2.4198      2.00000
    266      -2.4196      2.00000
    267      -2.4147      2.00000
    268      -2.4122      2.00000
    269      -2.4018      2.00000
    270      -2.3561      2.00000
    271      -2.3387      2.00000
    272      -2.3176      2.00000
    273      -2.3147      2.00000
    274      -2.1495      2.00000
    275      -1.8714      2.00000
    276      -1.7603      2.00000
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    507       9.5845      0.00000
    508       9.6134      0.00000
    509       9.6416      0.00000
    510       9.6508      0.00000
    511       9.6724      0.00000
    512       9.6912      0.00000
    513       9.7079      0.00000
    514       9.7120      0.00000
    515       9.7359      0.00000
    516       9.7515      0.00000
    517       9.7608      0.00000
    518       9.7854      0.00000
    519       9.8089      0.00000
    520       9.8370      0.00000
    521       9.8410      0.00000
    522       9.8688      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
 12.377 -15.075   0.024  -0.065  -0.044  -0.030   0.081   0.055
-15.075  18.381  -0.030   0.082   0.056   0.038  -0.104  -0.070
  0.024  -0.030  -8.568   0.026   0.021  10.309  -0.034  -0.027
 -0.065   0.082   0.026  -8.642  -0.054  -0.034  10.409   0.073
 -0.044   0.056   0.021  -0.054  -8.601  -0.027   0.073  10.353
 -0.030   0.038  10.309  -0.034  -0.027 -12.256   0.046   0.037
  0.081  -0.104  -0.034  10.409   0.073   0.046 -12.390  -0.098
  0.055  -0.070  -0.027   0.073  10.353   0.037  -0.098 -12.315
 total augmentation occupancy for first ion, spin component:           1
  2.916   0.520  -0.089   0.245   0.169  -0.038   0.108   0.074
  0.520   0.137  -0.084   0.229   0.156  -0.021   0.060   0.041
 -0.089  -0.084   2.209  -0.037  -0.044   0.262  -0.036  -0.031
  0.245   0.229  -0.037   2.371   0.111  -0.036   0.374   0.081
  0.169   0.156  -0.044   0.111   2.263  -0.031   0.081   0.308
 -0.038  -0.021   0.262  -0.036  -0.031   0.035  -0.011  -0.009
  0.108   0.060  -0.036   0.374   0.081  -0.011   0.069   0.024
  0.074   0.041  -0.031   0.081   0.308  -0.009   0.024   0.049


------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.05: real time    0.05
    FORLOC:  cpu time    0.01: real time    0.01
    FORNL :  cpu time    0.44: real time    0.44
    STRESS:  cpu time    1.38: real time    1.39
    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  3158.96112  3158.96112  3158.96112
  Ewald  -16825.78100-16859.48679-15857.49917    19.59927    36.33775   -48.76481
  Hartree  5624.84028  5607.09113  6057.49944     9.60390    20.10975    -9.56777
  E(xc)   -4053.14120 -4053.28657 -4048.55874     0.06163     0.02647    -0.27410
  Local   -2060.05713 -2014.81997 -3382.67867   -28.19149   -56.42839    41.27883
  n-local -2180.08270 -2181.05180 -2195.66608    -0.06385     0.50073     0.72130
  augment  1163.89548  1164.40143  1164.16853    -0.01549    -0.04263     1.00557
  Kinetic 15124.55752 15134.31224 15058.09303    -0.45564    -0.71476    15.62356
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total     -46.80763   -43.87920   -45.68054     0.53833    -0.21109     0.02257
  in kB     -45.77192   -42.90829   -44.66977     0.52642    -0.20642     0.02207
  external pressure =      -44.45 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
 -----------------------------------------------------------------------------------------------
   0.859E+02 -.114E+01 0.100E+03   -.104E+03 0.109E+02 -.127E+03   0.178E+02 -.977E+01 0.263E+02   0.669E-04 -.268E-03 -.100E-03
   0.844E+02 -.243E+01 0.912E+02   -.100E+03 0.136E+02 -.119E+03   0.157E+02 -.112E+02 0.275E+02   0.825E-04 0.674E-04 -.562E-03
   0.936E+02 0.571E+01 0.112E+03   -.112E+03 0.311E+01 -.139E+03   0.182E+02 -.883E+01 0.268E+02   0.188E-03 -.790E-05 0.235E-03
   -.936E+02 -.572E+01 -.112E+03   0.112E+03 -.310E+01 0.139E+03   -.182E+02 0.882E+01 -.268E+02   -.211E-03 -.212E-04 -.247E-03
   -.844E+02 0.243E+01 -.912E+02   0.100E+03 -.136E+02 0.119E+03   -.157E+02 0.112E+02 -.275E+02   -.955E-04 -.985E-04 0.575E-03
   -.859E+02 0.111E+01 -.100E+03   0.104E+03 -.109E+02 0.127E+03   -.178E+02 0.976E+01 -.264E+02   -.831E-04 0.233E-03 0.980E-04
   -.440E+02 0.736E+02 0.997E+02   0.434E+02 -.926E+02 -.128E+03   0.574E+00 0.190E+02 0.278E+02   0.736E-04 -.417E-03 -.470E-03
   -.402E+02 0.735E+02 0.928E+02   0.384E+02 -.923E+02 -.121E+03   0.178E+01 0.188E+02 0.278E+02   0.691E-04 -.272E-03 -.621E-03
   -.510E+02 0.772E+02 0.111E+03   0.517E+02 -.968E+02 -.138E+03   -.719E+00 0.196E+02 0.271E+02   -.540E-04 -.110E-03 0.618E-03
   0.510E+02 -.772E+02 -.111E+03   -.517E+02 0.968E+02 0.138E+03   0.728E+00 -.196E+02 -.271E+02   0.908E-04 0.129E-03 -.607E-03
   0.401E+02 -.735E+02 -.928E+02   -.384E+02 0.923E+02 0.121E+03   -.178E+01 -.188E+02 -.278E+02   -.342E-04 0.284E-03 0.647E-03
   0.440E+02 -.736E+02 -.998E+02   -.434E+02 0.926E+02 0.128E+03   -.560E+00 -.190E+02 -.278E+02   -.318E-04 0.418E-03 0.448E-03
   -.425E+02 -.771E+02 0.990E+02   0.599E+02 0.863E+02 -.126E+03   -.174E+02 -.914E+01 0.274E+02   0.114E-03 0.210E-03 0.454E-04
   -.434E+02 -.720E+02 0.928E+02   0.607E+02 0.797E+02 -.121E+03   -.174E+02 -.771E+01 0.277E+02   -.268E-03 -.126E-03 0.194E-03
   -.420E+02 -.843E+02 0.112E+03   0.590E+02 0.947E+02 -.139E+03   -.170E+02 -.103E+02 0.270E+02   -.170E-03 -.557E-05 0.580E-03
   0.419E+02 0.844E+02 -.112E+03   -.590E+02 -.947E+02 0.139E+03   0.170E+02 0.103E+02 -.270E+02   0.159E-03 0.281E-04 -.580E-03
   0.433E+02 0.720E+02 -.928E+02   -.607E+02 -.797E+02 0.121E+03   0.174E+02 0.772E+01 -.277E+02   0.260E-03 0.154E-03 -.189E-03
   0.425E+02 0.772E+02 -.991E+02   -.599E+02 -.863E+02 0.127E+03   0.174E+02 0.915E+01 -.275E+02   -.138E-03 -.192E-03 -.353E-04
   -.858E+02 -.163E+01 0.968E+02   0.102E+03 -.892E+01 -.124E+03   -.158E+02 0.105E+02 0.276E+02   -.338E-04 0.938E-04 -.167E-03
   -.103E+03 -.827E+01 0.106E+03   0.122E+03 -.647E+00 -.133E+03   -.181E+02 0.891E+01 0.267E+02   0.222E-03 -.454E-04 0.303E-03
   -.885E+02 -.428E+01 0.107E+03   0.104E+03 -.612E+01 -.134E+03   -.158E+02 0.104E+02 0.275E+02   0.957E-04 0.133E-03 0.220E-03
   0.885E+02 0.427E+01 -.107E+03   -.104E+03 0.613E+01 0.134E+03   0.158E+02 -.104E+02 -.275E+02   -.103E-03 -.163E-03 -.257E-03
   0.103E+03 0.826E+01 -.106E+03   -.122E+03 0.668E+00 0.133E+03   0.181E+02 -.892E+01 -.267E+02   -.228E-03 0.117E-04 -.257E-03
   0.858E+02 0.163E+01 -.968E+02   -.102E+03 0.893E+01 0.124E+03   0.158E+02 -.106E+02 -.276E+02   0.110E-04 -.133E-03 0.135E-03
   0.443E+02 -.773E+02 0.911E+02   -.431E+02 0.972E+02 -.118E+03   -.114E+01 -.198E+02 0.269E+02   0.765E-04 0.194E-03 -.801E-03
   0.591E+02 -.876E+02 0.105E+03   -.605E+02 0.108E+03 -.132E+03   0.135E+01 -.204E+02 0.265E+02   0.918E-04 -.280E-03 0.197E-03
   0.475E+02 -.799E+02 0.108E+03   -.484E+02 0.100E+03 -.135E+03   0.931E+00 -.203E+02 0.268E+02   0.111E-03 -.815E-04 0.456E-03
   -.475E+02 0.798E+02 -.108E+03   0.484E+02 -.100E+03 0.135E+03   -.918E+00 0.203E+02 -.268E+02   -.774E-04 0.897E-04 -.494E-03
   -.591E+02 0.876E+02 -.105E+03   0.605E+02 -.108E+03 0.132E+03   -.134E+01 0.204E+02 -.265E+02   -.545E-04 0.284E-03 -.139E-03
   -.442E+02 0.773E+02 -.910E+02   0.431E+02 -.972E+02 0.118E+03   0.115E+01 0.198E+02 -.269E+02   -.377E-04 -.186E-03 0.766E-03
   0.436E+02 0.761E+02 0.898E+02   -.611E+02 -.851E+02 -.117E+03   0.175E+02 0.902E+01 0.268E+02   -.426E-04 -.902E-04 -.620E-03
   0.453E+02 0.944E+02 0.106E+03   -.621E+02 -.106E+03 -.132E+03   0.168E+02 0.116E+02 0.265E+02   -.622E-04 0.929E-04 -.254E-03
   0.405E+02 0.813E+02 0.108E+03   -.571E+02 -.923E+02 -.135E+03   0.165E+02 0.110E+02 0.270E+02   -.234E-03 -.107E-03 0.716E-04
   -.406E+02 -.813E+02 -.108E+03   0.571E+02 0.923E+02 0.135E+03   -.165E+02 -.109E+02 -.270E+02   0.211E-03 0.122E-03 -.113E-03
   -.454E+02 -.944E+02 -.106E+03   0.621E+02 0.106E+03 0.132E+03   -.168E+02 -.116E+02 -.265E+02   0.480E-04 -.576E-04 0.327E-03
   -.436E+02 -.761E+02 -.898E+02   0.611E+02 0.851E+02 0.117E+03   -.175E+02 -.901E+01 -.268E+02   0.409E-04 0.119E-03 0.591E-03
   -.608E+02 -.285E+02 -.625E+01   0.861E+02 0.484E+02 0.661E+01   -.254E+02 -.199E+02 -.350E+00   -.834E-04 0.964E-05 -.289E-03
   -.645E+02 -.213E+02 -.895E+01   0.903E+02 0.402E+02 0.878E+01   -.257E+02 -.189E+02 0.177E+00   0.158E-04 0.820E-05 -.118E-03
   -.646E+02 -.279E+02 0.389E+01   0.905E+02 0.474E+02 -.327E+01   -.259E+02 -.196E+02 -.614E+00   0.487E-04 0.749E-04 0.628E-03
   0.645E+02 0.278E+02 -.389E+01   -.904E+02 -.474E+02 0.327E+01   0.259E+02 0.196E+02 0.615E+00   -.270E-04 -.401E-04 -.646E-03
   0.645E+02 0.213E+02 0.895E+01   -.902E+02 -.402E+02 -.879E+01   0.257E+02 0.189E+02 -.172E+00   0.153E-04 0.315E-04 0.165E-03
   0.607E+02 0.285E+02 0.625E+01   -.860E+02 -.483E+02 -.661E+01   0.254E+02 0.198E+02 0.349E+00   0.113E-03 0.331E-04 0.262E-03
   0.558E+02 -.448E+02 -.127E+01   -.857E+02 0.570E+02 0.101E+01   0.299E+02 -.122E+02 0.256E+00   -.798E-04 0.372E-04 -.167E-03
   0.515E+02 -.461E+02 -.611E+01   -.808E+02 0.590E+02 0.558E+01   0.292E+02 -.129E+02 0.533E+00   0.181E-04 -.872E-04 -.472E-04
   0.545E+02 -.399E+02 0.101E+02   -.843E+02 0.526E+02 -.101E+02   0.298E+02 -.127E+02 0.199E-01   -.119E-03 0.105E-03 0.499E-03
   -.544E+02 0.399E+02 -.101E+02   0.842E+02 -.526E+02 0.101E+02   -.298E+02 0.127E+02 -.227E-01   0.779E-04 -.108E-03 -.521E-03
   -.515E+02 0.461E+02 0.612E+01   0.807E+02 -.590E+02 -.558E+01   -.292E+02 0.129E+02 -.532E+00   -.701E-04 0.927E-04 0.939E-04
   -.557E+02 0.448E+02 0.127E+01   0.856E+02 -.569E+02 -.101E+01   -.299E+02 0.122E+02 -.258E+00   0.407E-04 -.367E-04 0.144E-03
   0.539E+01 0.661E+02 -.185E+01   -.169E+01 -.982E+02 0.201E+01   -.370E+01 0.321E+02 -.169E+00   -.125E-03 -.202E-03 -.300E-03
   0.125E+02 0.662E+02 -.528E+01   -.908E+01 -.980E+02 0.470E+01   -.342E+01 0.318E+02 0.580E+00   0.396E-04 -.227E-03 -.391E-03
   0.112E+02 0.684E+02 0.109E+02   -.712E+01 -.100E+03 -.111E+02   -.411E+01 0.319E+02 0.187E+00   0.856E-04 0.320E-04 0.326E-03
   -.112E+02 -.684E+02 -.109E+02   0.713E+01 0.100E+03 0.111E+02   0.411E+01 -.319E+02 -.186E+00   -.805E-04 -.703E-04 -.346E-03
   -.125E+02 -.661E+02 0.529E+01   0.910E+01 0.979E+02 -.472E+01   0.342E+01 -.318E+02 -.577E+00   -.294E-04 0.186E-03 0.430E-03
   -.540E+01 -.661E+02 0.184E+01   0.170E+01 0.981E+02 -.200E+01   0.370E+01 -.321E+02 0.167E+00   0.135E-03 0.176E-03 0.277E-03
   -.884E+02 0.141E+02 0.571E+01   0.117E+03 0.463E+00 -.715E+01   -.286E+02 -.145E+02 0.143E+01   0.207E-03 -.534E-04 -.303E-03
   -.885E+02 0.127E+02 -.107E+02   0.117E+03 0.195E+01 0.121E+02   -.287E+02 -.147E+02 -.141E+01   -.356E-03 -.147E-03 -.141E-03
   -.837E+02 0.114E+02 0.162E+02   0.112E+03 0.364E+01 -.176E+02   -.282E+02 -.150E+02 0.145E+01   0.159E-03 -.104E-04 0.435E-03
   0.837E+02 -.114E+02 -.162E+02   -.112E+03 -.365E+01 0.176E+02   0.282E+02 0.150E+02 -.145E+01   -.170E-03 -.260E-04 -.454E-03
   0.885E+02 -.127E+02 0.107E+02   -.117E+03 -.195E+01 -.121E+02   0.287E+02 0.147E+02 0.141E+01   0.364E-03 0.110E-03 0.184E-03
   0.884E+02 -.141E+02 -.573E+01   -.117E+03 -.449E+00 0.717E+01   0.286E+02 0.145E+02 -.144E+01   -.228E-03 0.803E-05 0.291E-03
   0.353E+02 -.742E+02 -.120E+02   -.626E+02 0.907E+02 0.132E+02   0.273E+02 -.164E+02 -.121E+01   0.297E-04 0.411E-04 -.388E-03
   0.341E+02 -.822E+02 -.136E+02   -.611E+02 0.997E+02 0.152E+02   0.270E+02 -.175E+02 -.165E+01   -.160E-03 0.148E-03 -.266E-03
   0.310E+02 -.803E+02 0.777E+01   -.581E+02 0.974E+02 -.808E+01   0.272E+02 -.171E+02 0.311E+00   0.747E-04 -.118E-03 0.313E-03
   -.310E+02 0.803E+02 -.779E+01   0.582E+02 -.974E+02 0.810E+01   -.272E+02 0.171E+02 -.314E+00   -.494E-04 0.157E-03 -.334E-03
   -.341E+02 0.822E+02 0.136E+02   0.611E+02 -.997E+02 -.152E+02   -.270E+02 0.175E+02 0.165E+01   0.202E-03 -.127E-03 0.306E-03
   -.353E+02 0.742E+02 0.120E+02   0.626E+02 -.907E+02 -.132E+02   -.273E+02 0.164E+02 0.121E+01   -.225E-04 0.103E-05 0.369E-03
   0.456E+02 0.665E+02 -.477E+01   -.461E+02 -.983E+02 0.554E+01   0.568E+00 0.318E+02 -.763E+00   0.250E-05 0.333E-03 -.161E-03
   0.541E+02 0.703E+02 -.146E+02   -.557E+02 -.102E+03 0.164E+02   0.161E+01 0.321E+02 -.182E+01   -.764E-04 -.214E-03 -.602E-06
   0.544E+02 0.696E+02 0.897E+01   -.557E+02 -.102E+03 -.936E+01   0.129E+01 0.322E+02 0.393E+00   -.182E-04 -.188E-04 0.509E-03
   -.544E+02 -.697E+02 -.897E+01   0.557E+02 0.102E+03 0.936E+01   -.130E+01 -.322E+02 -.392E+00   -.173E-04 0.271E-04 -.534E-03
   -.541E+02 -.703E+02 0.146E+02   0.557E+02 0.102E+03 -.164E+02   -.162E+01 -.321E+02 0.182E+01   0.372E-04 0.205E-03 0.410E-04
   -.456E+02 -.665E+02 0.477E+01   0.461E+02 0.983E+02 -.554E+01   -.576E+00 -.318E+02 0.762E+00   -.389E-04 -.323E-03 0.144E-03
   0.212E+02 0.191E+01 -.459E+02   -.345E+02 -.298E+01 0.766E+02   0.133E+02 0.107E+01 -.307E+02   0.122E-03 -.650E-04 -.267E-03
   -.317E+00 -.288E+00 -.487E+02   0.307E+00 0.230E+00 0.813E+02   0.948E-02 0.628E-01 -.326E+02   -.111E-04 0.248E-04 -.184E-03
   -.161E+01 -.510E+00 0.361E+02   0.275E+01 0.641E+00 -.684E+02   -.114E+01 -.126E+00 0.323E+02   -.957E-04 -.527E-05 0.490E-03
   0.160E+01 0.508E+00 -.361E+02   -.274E+01 -.640E+00 0.684E+02   0.113E+01 0.127E+00 -.323E+02   0.104E-03 0.492E-05 -.503E-03
   0.306E+00 0.284E+00 0.487E+02   -.296E+00 -.225E+00 -.814E+02   -.842E-02 -.635E-01 0.326E+02   0.175E-04 -.240E-04 0.203E-03
   -.213E+02 -.192E+01 0.458E+02   0.347E+02 0.300E+01 -.765E+02   -.134E+02 -.108E+01 0.307E+02   -.112E-03 0.646E-04 0.243E-03
   0.100E+03 0.500E+02 -.963E+01   -.983E+02 -.503E+02 0.984E+01   -.202E+01 0.228E+00 -.205E+00   -.369E-03 -.152E-03 -.170E-03
   0.111E+03 0.520E+02 -.258E+02   -.109E+03 -.531E+02 0.256E+02   -.190E+01 0.101E+01 0.162E+00   0.345E-03 0.218E-03 0.201E-03
   0.106E+03 0.479E+02 0.158E+02   -.104E+03 -.486E+02 -.158E+02   -.199E+01 0.685E+00 -.376E-01   0.371E-04 -.370E-04 0.150E-02
   -.106E+03 -.479E+02 -.158E+02   0.104E+03 0.486E+02 0.158E+02   0.199E+01 -.684E+00 0.377E-01   -.811E-04 0.765E-04 -.154E-02
   -.111E+03 -.520E+02 0.258E+02   0.109E+03 0.531E+02 -.257E+02   0.190E+01 -.101E+01 -.162E+00   -.389E-03 -.156E-03 -.139E-03
   -.100E+03 -.500E+02 0.963E+01   0.983E+02 0.503E+02 -.984E+01   0.201E+01 -.224E+00 0.205E+00   0.326E-03 0.222E-03 0.101E-03
   -.883E+02 0.685E+02 -.101E+02   0.878E+02 -.664E+02 0.101E+02   0.495E+00 -.208E+01 0.696E-01   0.327E-04 0.283E-03 -.100E-02
   -.977E+02 0.700E+02 -.248E+02   0.976E+02 -.678E+02 0.246E+02   0.316E-01 -.216E+01 0.171E+00   0.185E-03 -.271E-03 -.751E-03
   -.980E+02 0.658E+02 0.188E+02   0.975E+02 -.638E+02 -.187E+02   0.452E+00 -.196E+01 -.714E-01   -.222E-03 0.112E-04 0.928E-03
   0.980E+02 -.658E+02 -.188E+02   -.975E+02 0.638E+02 0.187E+02   -.452E+00 0.196E+01 0.716E-01   0.221E-03 -.106E-03 -.948E-03
   0.977E+02 -.700E+02 0.248E+02   -.976E+02 0.679E+02 -.246E+02   -.315E-01 0.216E+01 -.170E+00   -.217E-03 0.207E-03 0.859E-03
   0.883E+02 -.685E+02 0.102E+02   -.878E+02 0.664E+02 -.101E+02   -.497E+00 0.207E+01 -.724E-01   -.573E-04 -.375E-03 0.959E-03
   -.880E+01 -.111E+03 -.852E+01   0.738E+01 0.109E+03 0.894E+01   0.141E+01 0.154E+01 -.424E+00   0.230E-03 0.273E-03 -.312E-03
   -.111E+02 -.122E+03 -.251E+02   0.927E+01 0.121E+03 0.250E+02   0.184E+01 0.114E+01 0.149E+00   0.369E-04 -.131E-03 -.187E-03
   -.127E+02 -.116E+03 0.185E+02   0.112E+02 0.115E+03 -.183E+02   0.157E+01 0.134E+01 -.163E+00   0.186E-03 0.135E-03 0.488E-03
   0.127E+02 0.116E+03 -.185E+02   -.112E+02 -.115E+03 0.183E+02   -.157E+01 -.134E+01 0.163E+00   -.102E-03 -.119E-03 -.507E-03
   0.111E+02 0.122E+03 0.252E+02   -.927E+01 -.121E+03 -.250E+02   -.184E+01 -.114E+01 -.150E+00   0.584E-04 0.157E-03 0.249E-03
   0.882E+01 0.111E+03 0.848E+01   -.741E+01 -.110E+03 -.891E+01   -.140E+01 -.153E+01 0.425E+00   -.115E-03 -.249E-03 0.276E-03
   -.973E+00 -.446E+01 -.686E+02   0.948E+00 0.443E+01 0.686E+02   0.227E-01 0.370E-01 -.561E-01   0.161E-03 0.602E-03 -.608E-03
   0.175E+01 -.166E+01 -.307E+02   -.173E+01 0.159E+01 0.312E+02   -.266E-01 0.785E-01 -.477E+00   0.267E-03 0.194E-03 0.796E-03
   -.556E+01 -.675E+01 -.498E+02   0.543E+01 0.674E+01 0.500E+02   0.137E+00 0.652E-02 -.208E+00   -.446E-03 0.454E-03 0.243E-03
   -.174E+01 0.165E+01 0.307E+02   0.172E+01 -.157E+01 -.312E+02   0.270E-01 -.783E-01 0.480E+00   -.281E-03 -.204E-03 -.753E-03
   0.969E+00 0.446E+01 0.686E+02   -.945E+00 -.443E+01 -.686E+02   -.221E-01 -.366E-01 0.570E-01   -.178E-03 -.594E-03 0.642E-03
   0.557E+01 0.676E+01 0.498E+02   -.543E+01 -.675E+01 -.500E+02   -.138E+00 -.714E-02 0.210E+00   0.440E-03 -.446E-03 -.217E-03
   -.833E+01 -.583E+01 -.587E+02   0.810E+01 0.569E+01 0.591E+02   0.222E+00 0.132E+00 -.344E+00   0.127E-03 -.607E-04 -.480E-03
   0.166E+01 -.111E+00 -.494E+02   -.162E+01 0.103E+00 0.493E+02   -.351E-01 0.459E-03 0.380E-01   -.435E-04 0.493E-03 0.637E-04
   0.220E+01 0.334E+00 -.435E+02   -.218E+01 -.457E+00 0.436E+02   -.276E-01 0.126E+00 -.164E+00   0.335E-03 -.596E-04 0.662E-03
   -.222E+01 -.324E+00 0.435E+02   0.219E+01 0.446E+00 -.437E+02   0.278E-01 -.126E+00 0.162E+00   -.332E-03 0.712E-04 -.760E-03
   -.162E+01 0.139E+00 0.494E+02   0.159E+01 -.131E+00 -.494E+02   0.343E-01 -.709E-03 -.391E-01   0.324E-04 -.500E-03 0.194E-04
   0.835E+01 0.582E+01 0.587E+02   -.812E+01 -.569E+01 -.591E+02   -.222E+00 -.133E+00 0.342E+00   -.152E-03 0.646E-04 0.375E-03
   0.792E+01 0.397E+02 0.717E+00   -.881E+01 -.391E+02 -.571E+00   0.864E+00 -.588E+00 -.161E+00   0.145E-03 -.345E-03 -.134E-03
   0.865E+01 0.405E+02 -.678E+01   -.974E+01 -.396E+02 0.665E+01   0.110E+01 -.833E+00 0.122E+00   -.402E-03 -.428E-03 -.535E-03
   0.106E+02 0.403E+02 0.917E+01   -.117E+02 -.396E+02 -.909E+01   0.109E+01 -.653E+00 -.100E+00   0.276E-03 -.332E-04 -.152E-03
   -.106E+02 -.403E+02 -.919E+01   0.117E+02 0.397E+02 0.911E+01   -.109E+01 0.671E+00 0.104E+00   -.302E-03 -.158E-04 0.127E-03
   -.864E+01 -.405E+02 0.678E+01   0.973E+01 0.397E+02 -.665E+01   -.110E+01 0.850E+00 -.122E+00   0.413E-03 0.384E-03 0.554E-03
   -.792E+01 -.398E+02 -.734E+00   0.880E+01 0.392E+02 0.586E+00   -.865E+00 0.614E+00 0.165E+00   -.169E-03 0.303E-03 0.118E-03
   -.379E+02 -.105E+02 -.559E+01   0.379E+02 0.923E+01 0.543E+01   -.253E-02 0.130E+01 0.159E+00   -.102E-03 -.340E-03 -.855E-03
   -.395E+02 -.114E+02 -.778E+01   0.393E+02 0.100E+02 0.758E+01   0.169E+00 0.136E+01 0.200E+00   -.250E-03 0.659E-04 -.762E-03
   -.414E+02 -.134E+02 0.867E+01   0.414E+02 0.122E+02 -.855E+01   0.596E-01 0.121E+01 -.144E+00   0.103E-03 -.220E-03 0.886E-03
   0.415E+02 0.134E+02 -.867E+01   -.415E+02 -.122E+02 0.856E+01   -.748E-01 -.122E+01 0.143E+00   -.697E-04 0.262E-03 -.890E-03
   0.395E+02 0.114E+02 0.780E+01   -.393E+02 -.100E+02 -.760E+01   -.178E+00 -.137E+01 -.204E+00   0.309E-03 -.354E-04 0.801E-03
   0.379E+02 0.106E+02 0.559E+01   -.379E+02 -.929E+01 -.543E+01   -.140E-01 -.132E+01 -.159E+00   0.124E-03 0.380E-03 0.819E-03
   0.301E+02 -.293E+02 -.371E+01   -.289E+02 0.299E+02 0.360E+01   -.118E+01 -.664E+00 0.942E-01   0.136E-03 0.577E-03 0.145E-03
   0.304E+02 -.279E+02 -.765E+01   -.291E+02 0.285E+02 0.751E+01   -.128E+01 -.529E+00 0.132E+00   -.239E-04 -.351E-03 0.786E-03
   0.315E+02 -.294E+02 0.924E+01   -.305E+02 0.299E+02 -.914E+01   -.104E+01 -.504E+00 -.118E+00   -.182E-03 0.411E-04 0.847E-03
   -.316E+02 0.294E+02 -.925E+01   0.305E+02 -.299E+02 0.914E+01   0.107E+01 0.493E+00 0.120E+00   0.158E-03 -.232E-04 -.861E-03
   -.305E+02 0.279E+02 0.768E+01   0.292E+02 -.285E+02 -.753E+01   0.129E+01 0.524E+00 -.138E+00   0.469E-06 0.367E-03 -.748E-03
   -.301E+02 0.293E+02 0.372E+01   0.290E+02 -.300E+02 -.361E+01   0.120E+01 0.658E+00 -.988E-01   -.184E-03 -.568E-03 -.153E-03
   -.167E+01 -.688E-01 0.721E+02   0.194E+01 0.907E-01 -.800E+02   -.261E+00 -.202E-01 0.784E+01   0.246E-04 -.131E-04 -.128E-03
   0.175E+00 0.119E+00 -.706E+02   -.183E+00 -.126E+00 0.785E+02   0.438E-02 0.877E-02 -.789E+01   0.707E-05 -.165E-04 0.719E-04
   0.217E+02 0.115E+01 -.648E+02   -.249E+02 -.141E+01 0.719E+02   0.319E+01 0.262E+00 -.711E+01   -.237E-05 0.190E-04 0.206E-04
   -.216E+02 -.114E+01 0.649E+02   0.248E+02 0.141E+01 -.720E+02   -.317E+01 -.260E+00 0.711E+01   0.512E-05 -.179E-04 -.321E-04
   -.179E+00 -.118E+00 0.706E+02   0.187E+00 0.124E+00 -.785E+02   -.464E-02 -.860E-02 0.789E+01   -.503E-05 0.166E-04 -.823E-04
   0.168E+01 0.672E-01 -.721E+02   -.194E+01 -.888E-01 0.800E+02   0.263E+00 0.199E-01 -.784E+01   -.232E-04 0.127E-04 0.130E-03
 -----------------------------------------------------------------------------------------------
   0.621E-02 -.323E-02 0.206E-01   0.320E-12 -.255E-12 0.995E-13   -.566E-02 0.324E-02 -.201E-01   0.151E-04 0.341E-04 -.618E-04
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      2.80770      0.68464      0.50797         0.013643     -0.005333      0.010468
      2.94011      0.74419      7.36430         0.003338     -0.004676      0.004060
      2.79812      0.65907     14.33191         0.002870     -0.003698      0.008108
      1.97930      7.61329      6.40278        -0.002544      0.002908     -0.008295
      1.83740      7.52825     13.37022        -0.002928      0.002352     -0.001280
      1.97000      7.58782     20.22641        -0.011485      0.002538     -0.006832
      7.49567      2.16302      0.45277        -0.000221     -0.012139     -0.006397
      7.43756      2.18729      7.36230         0.003893     -0.007479     -0.001672
      7.54436      2.13594     14.30622        -0.005067      0.009751      0.013840
     -2.76676      6.13646      6.42827         0.006168     -0.007478     -0.011239
     -2.66012      6.08511     13.37224        -0.002582      0.009879      0.005125
     -2.71822      6.10943     20.28176         0.002640      0.014201      0.008384
      3.95525      5.39802      0.44619        -0.009705     -0.004529     -0.005396
      3.95049      5.34357      7.35571        -0.010801     -0.004075      0.006153
      3.94645      5.44710     14.29410        -0.000409      0.001609     -0.011245
      0.83113      2.82534      6.44043        -0.001884     -0.001447      0.012955
      0.82704      2.92882     13.37884         0.008488      0.004594     -0.003298
      0.82231      2.87437     20.28828         0.004733      0.003577      0.011353
      1.85354      7.54581      3.90006         0.000203     -0.006442     -0.003716
      1.96279      7.60774     10.87402         0.003888     -0.007902     -0.015906
      1.84617      7.54277     17.72523         0.017437     -0.016281     -0.023749
      2.93118      0.72961      3.00924        -0.014994      0.012345      0.018913
      2.81464      0.66467      9.86057        -0.003080      0.006106      0.014549
      2.92411      0.72668     16.83465         0.001270      0.004252      0.000686
     -2.69158      6.12672      3.92962        -0.001317      0.023410     -0.028210
     -2.79624      6.18111     10.87454        -0.001394     -0.003675      0.012980
     -2.78478      6.18589     17.77785        -0.003952      0.005604     -0.004675
      7.56223      2.08663      2.95672         0.005831     -0.003517      0.002661
      7.57362      2.09136      9.86007         0.003020      0.004368     -0.013379
      7.46935      2.14564     16.80494         0.002187     -0.020996      0.024791
      0.82871      2.88303      3.94102         0.001625     -0.002336     -0.015749
      0.83055      2.74279     10.88439         0.006903      0.000164     -0.002002
      0.83648      2.77294     17.78750         0.000017     -0.001915     -0.021273
      3.94108      5.49942      2.94711        -0.002958      0.001694      0.018090
      3.94696      5.52953      9.85018        -0.007254      0.001189      0.003419
      3.94889      5.38932     16.79356        -0.004656      0.002040      0.012303
     -0.85284      4.03278      1.73953        -0.000020      0.011524      0.008730
     -0.84012      4.02373      8.63615         0.012069      0.008154      0.004434
     -0.84854      4.03763     15.57776         0.005469      0.003043      0.001760
      5.62609      4.23472      5.15674         0.003134      0.004195     -0.001504
      5.61757      4.24867     12.09835        -0.006558     -0.004053     -0.003649
      5.63024      4.23961     18.99500         0.011483     -0.002082     -0.008951
      1.70684      5.51029      1.69791        -0.001755      0.000423     -0.003614
      1.71212      5.53999      8.61485        -0.012204      0.005324     -0.004091
      1.70780      5.50910     15.54262         0.001559     -0.003543      0.002460
      3.06990      2.76322      5.19198        -0.014159      0.008203     -0.002798
      3.06551      2.73247     12.11975         0.002535     -0.001780      0.004316
      3.07078      2.76220     19.03672        -0.009740      0.003656      0.003030
     -0.87790      6.98718      1.73819         0.002750     -0.016113     -0.005457
     -0.87283      6.98603      8.61859         0.003505     -0.002786      0.004401
     -0.85625      6.99453     15.56573        -0.001408      0.014567     -0.000265
      5.63374      1.27802      5.16884         0.003786     -0.024330      0.000532
      5.65039      1.28651     12.11595        -0.002297     -0.006412     -0.003846
      5.65554      1.28536     18.99629        -0.000463      0.003304      0.005453
      5.02816      1.01411      1.66550         0.012636      0.000107     -0.005074
      5.03518      1.01673      8.70808        -0.003358     -0.003357     -0.007508
      5.01183      1.04126     15.49060         0.001299     -0.007388      0.002979
     -0.23421      7.23125      5.24386        -0.005619      0.003184     -0.002912
     -0.25769      7.25580     12.02647        -0.000119     -0.000165      0.008057
     -0.25053      7.25842     19.06917        -0.018218     -0.005669      0.005335
      6.14633      3.80639      1.77961        -0.006115      0.015462      0.002452
      6.15232      3.84664      8.72393         0.005582     -0.001166      0.009506
      6.14537      3.84208     15.52897        -0.001369      0.006945     -0.000524
     -1.36776      4.43032      5.20566         0.005633     -0.007634      0.000163
     -1.37484      4.42586     12.01066        -0.002207      0.000372     -0.009611
     -1.36881      4.46611     18.95486         0.009868     -0.014775     -0.002420
      3.17570      3.41055      1.75838         0.001964      0.012630      0.000412
      3.14389      3.41076      8.72591        -0.003009     -0.003561      0.002846
      3.15212      3.39071     15.51720         0.002998      0.007870      0.002120
      1.62546      4.88163      5.21725        -0.004515     -0.002787     -0.001956
      1.63354      4.86168     12.00860         0.001545      0.004974     -0.002230
      1.60171      4.86180     18.97621        -0.004060     -0.007485     -0.000941
      0.05301      0.00331      1.60513         0.002660      0.003151     -0.003366
      0.00370      0.00174      8.26603        -0.001083      0.004484     -0.005284
     -4.79171      8.26764     15.79643        -0.000092      0.005215      0.008932
      0.01712      0.00474      4.93814        -0.000121     -0.005220     -0.007717
     -4.77842      8.27069     12.46864         0.001377     -0.004368      0.001209
     -0.05184     -0.00334     19.12952        -0.001811     -0.003094      0.001718
      1.20769      2.13586      1.77842        -0.011260     -0.000523      0.005183
      1.18749      2.04333      8.65215         0.003149     -0.004508      0.003637
      1.18530      2.07169     15.55112        -0.007435     -0.001527     -0.001128
      3.59218      6.20078      5.18348         0.008752      0.000319      0.001221
      3.58998      6.22912     12.08242        -0.001908      0.003895     -0.003994
      3.56978      6.13627     18.95606         0.012986     -0.000800     -0.005055
      7.18727     -0.00925      1.72170         0.003393      0.003953     -0.009748
      7.19548      0.00128      8.64296        -0.003228      0.002463     -0.003820
      7.14213      0.00271     15.53315        -0.002234      0.007013      0.006007
      2.41149     -0.00269      5.20134         0.002777     -0.005446     -0.005762
     -2.41799      8.27116     12.09158         0.002781     -0.001259      0.003889
      2.36616      0.00923     19.01299        -0.003120     -0.001892      0.009747
     -3.55891      6.15249      1.76340        -0.008154     -0.002913     -0.000571
      5.95400      6.22521      8.64602         0.004004      0.001740     -0.001704
     -3.58121      6.20505     15.54001         0.001711     -0.000299     -0.003742
     -1.19338      2.06744      5.19453        -0.003072     -0.000574      0.003792
     -1.17646      2.04728     12.08857        -0.005421     -0.002518      0.001278
     -1.21572      2.12013     18.97113         0.005908      0.001593      0.000865
     -0.00713      5.49321      6.92726        -0.001819      0.005765     -0.002069
     -0.00481      5.50505     13.81240        -0.003734      0.001755     -0.004696
     -0.02513      5.49748      0.00969         0.003670     -0.001273      0.002287
      4.78238      2.76743      6.92215         0.003486     -0.001761      0.004055
      4.78470      2.77924     13.80731         0.002067     -0.005527      0.001769
      4.80266      2.77497     20.72489        -0.003593      0.001102     -0.002988
      4.75780      2.70832      3.47229        -0.006727     -0.000586      0.001299
      4.77520      2.74708     10.40390        -0.002205     -0.006729     -0.002297
      4.76689      2.73927     17.27474        -0.003938      0.003280     -0.000401
      0.01062      5.53312      3.45977         0.003821     -0.003227      0.001789
      0.00231      5.52543     10.33067         0.002072      0.006526      0.001962
      0.01971      5.56417     17.26224         0.006913      0.000797     -0.001004
      3.66791      0.24682      1.72746        -0.017288      0.009313     -0.015825
      3.67699      0.24763      8.63763         0.006943      0.007051     -0.005963
      3.66454      0.25113     15.55446        -0.004835     -0.010489     -0.022276
      1.11303      8.02118      5.18013         0.004102      0.025975      0.025015
      1.10049      8.02466     12.09696        -0.005937      0.008654      0.003760
      1.10968      8.02533     19.00702         0.015479      0.014743      0.017390
      7.50849      3.04128      1.73281        -0.003633     -0.011877      0.000953
      7.49899      3.05802      8.64612        -0.020447     -0.010765      0.002003
      7.49971      3.06322     15.55283        -0.005156      0.001912     -0.027108
     -2.72191      5.20929      5.18172        -0.009154     -0.012045      0.027167
     -2.72141      5.21449     12.08850         0.010407      0.004897     -0.005406
     -2.73078      5.23135     19.00171        -0.014371     -0.001407     -0.000444
      3.16116      4.97356      1.71158         0.009431     -0.001871     -0.012888
      3.15473      4.97040      8.63654         0.027788     -0.000541     -0.012669
      3.15238      4.95286     15.53459         0.000194     -0.010242     -0.013623
      1.62501      3.31963      5.19994         0.018070      0.001065      0.014592
      1.62263      3.30210     12.09809        -0.014845     -0.005834      0.008171
      1.61610      3.29892     19.02301         0.011832     -0.005181      0.011218
      0.05035      0.00744      3.95847         0.001406      0.001689      0.008363
     -4.77902      8.26940     13.44678        -0.003814      0.002246     -0.001611
      9.10436     -0.03579     20.02345         0.000896     -0.000259     -0.007492
      0.44744      0.03556      0.71048        -0.001490      0.000374      0.008941
      0.00434      0.00301      7.28780         0.003762     -0.002206      0.005621
     -4.82510      8.26498     16.77611        -0.001453     -0.001715     -0.009342
 -----------------------------------------------------------------------------------
    total drift:                                0.000565      0.000041      0.000444


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -934.63145237 eV

  energy  without entropy=     -934.63145237  energy(sigma->0) =     -934.63145237
 
 d Force = 0.2391205E-04[-0.421E-06, 0.482E-04]  d Energy = 0.2950840E-04-0.560E-05
 d Force =-0.9140949E-01[-0.911E-01,-0.917E-01]  d Ewald  =-0.9140880E-01-0.687E-06


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.04: real time    0.04


--------------------------------------------------------------------------------------------------------


 stress matrix after NEB project (eV)
    -46.80763      0.53833      0.02257
      0.53833    -43.87920     -0.21109
      0.02257     -0.21109    -45.68054
  FORCES: max atom, RMS     0.036682    0.014021
  FORCE total and by dimension    0.161094    0.028210
  Stress total and by dimension   78.763702   46.807633


--------------------------------------------------------------------------------------------------------


    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   :      61333.43 KBytes
  max/ min on nodes  :       5750.05       4787.74

    ORTHCH:  cpu time    0.24: real time    0.24
     LOOP+:  cpu time   10.68: real time   10.73


----------------------------------------- Iteration   84(   1)  ---------------------------------------


    POTLOK:  cpu time    0.03: real time    0.03
    SETDIJ:  cpu time    0.01: real time    0.01
     EDDAV:  cpu time    1.74: real time    1.75
       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    1.83: real time    1.83

 eigenvalue-minimisations  :  4176
 total energy-change (2. order) : 0.1187263E-03  (-0.1349197E-01)
 number of electron     863.9999977 magnetization 
 augmentation part      122.8607727 magnetization 

 Broyden mixing:
  rms(total) = 0.69510E-02    rms(broyden)= 0.69111E-02
  rms(prec ) = 0.70967E-02
  weight for this iteration     100.00

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      3158.96111844
  Ewald energy   TEWEN  =    -49542.41001859
  -Hartree energ DENC   =    -17289.34168069
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      3631.59645552
  PAW double counting   =    101763.76400514  -101760.01966844
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -8039.86782877
  atomic energy  EATOM  =     67142.68628395
  ---------------------------------------------------
  free energy    TOTEN  =      -934.63133345 eV

  energy without entropy =     -934.63133345  energy(sigma->0) =     -934.63133345


--------------------------------------------------------------------------------------------------------




----------------------------------------- Iteration   84(   2)  ---------------------------------------


    POTLOK:  cpu time    0.03: real time    0.03
    SETDIJ:  cpu time    0.01: real time    0.01
    EDDIAG:  cpu time    0.34: real time    0.34
  RMM-DIIS:  cpu time    0.73: real time    0.73
    ORTHCH:  cpu time    0.12: real time    0.12
       DOS:  cpu time    0.00: real time    0.00
    CHARGE:  cpu time    0.04: real time    0.05
    MIXING:  cpu time    0.00: real time    0.00
    --------------------------------------------
      LOOP:  cpu time    1.26: real time    1.28

 eigenvalue-minimisations  :  4176
 total energy-change (2. order) :-0.3171197E-03  (-0.3552334E-03)
 number of electron     863.9999977 magnetization 
 augmentation part      122.8608232 magnetization 

 Broyden mixing:
  rms(total) = 0.29768E-02    rms(broyden)= 0.29653E-02
  rms(prec ) = 0.31210E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.9537
  0.9537

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      3158.96111844
  Ewald energy   TEWEN  =    -49542.41001859
  -Hartree energ DENC   =    -17289.32632082
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      3631.59548693
  PAW double counting   =    101762.38822822  -101758.64416000
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -8039.88226869
  atomic energy  EATOM  =     67142.68628395
  ---------------------------------------------------
  free energy    TOTEN  =      -934.63165057 eV

  energy without entropy =     -934.63165057  energy(sigma->0) =     -934.63165057


--------------------------------------------------------------------------------------------------------




----------------------------------------- Iteration   84(   3)  ---------------------------------------


    POTLOK:  cpu time    0.03: real time    0.03
    SETDIJ:  cpu time    0.01: real time    0.01
    EDDIAG:  cpu time    0.34: real time    0.34
  RMM-DIIS:  cpu time    0.88: real time    0.89
    ORTHCH:  cpu time    0.12: real time    0.12
       DOS:  cpu time    0.00: real time    0.00
    CHARGE:  cpu time    0.04: real time    0.05
    MIXING:  cpu time    0.00: real time    0.00
    --------------------------------------------
      LOOP:  cpu time    1.43: real time    1.44

 eigenvalue-minimisations  :  5056
 total energy-change (2. order) : 0.2231686E-04  (-0.1148566E-04)
 number of electron     863.9999977 magnetization 
 augmentation part      122.8607976 magnetization 

 Broyden mixing:
  rms(total) = 0.19021E-02    rms(broyden)= 0.19006E-02
  rms(prec ) = 0.20051E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.6812
  1.0478  2.3147

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      3158.96111844
  Ewald energy   TEWEN  =    -49542.41001859
  -Hartree energ DENC   =    -17289.32590957
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      3631.59558871
  PAW double counting   =    101762.07803598  -101758.33392523
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -8039.88280194
  atomic energy  EATOM  =     67142.68628395
  ---------------------------------------------------
  free energy    TOTEN  =      -934.63162825 eV

  energy without entropy =     -934.63162825  energy(sigma->0) =     -934.63162825


--------------------------------------------------------------------------------------------------------




----------------------------------------- Iteration   84(   4)  ---------------------------------------


    POTLOK:  cpu time    0.03: real time    0.03
    SETDIJ:  cpu time    0.01: real time    0.01
    EDDIAG:  cpu time    0.34: real time    0.34
  RMM-DIIS:  cpu time    0.79: real time    0.80
    ORTHCH:  cpu time    0.12: real time    0.12
       DOS:  cpu time    0.00: real time    0.00
    CHARGE:  cpu time    0.05: real time    0.05
    MIXING:  cpu time    0.00: real time    0.00
    --------------------------------------------
      LOOP:  cpu time    1.34: real time    1.35

 eigenvalue-minimisations  :  4338
 total energy-change (2. order) : 0.5666647E-05  (-0.5766730E-05)
 number of electron     863.9999977 magnetization 
 augmentation part      122.8607423 magnetization 

 Broyden mixing:
  rms(total) = 0.60095E-03    rms(broyden)= 0.60026E-03
  rms(prec ) = 0.63488E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.3377
  2.2755  0.9368  0.8009

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      3158.96111844
  Ewald energy   TEWEN  =    -49542.41001859
  -Hartree energ DENC   =    -17289.32560218
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      3631.59575176
  PAW double counting   =    101761.56208023  -101757.81773351
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -8039.88350269
  atomic energy  EATOM  =     67142.68628395
  ---------------------------------------------------
  free energy    TOTEN  =      -934.63162258 eV

  energy without entropy =     -934.63162258  energy(sigma->0) =     -934.63162258


--------------------------------------------------------------------------------------------------------




----------------------------------------- Iteration   84(   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    0.60: real time    0.60
    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    1.14: real time    1.15

 eigenvalue-minimisations  :  3011
 total energy-change (2. order) : 0.1033506E-05  (-0.3478479E-06)
 number of electron     863.9999977 magnetization 
 augmentation part      122.8607390 magnetization 

 Broyden mixing:
  rms(total) = 0.36096E-03    rms(broyden)= 0.36093E-03
  rms(prec ) = 0.37991E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.4509
  2.2002  0.9026  1.3505  1.3505

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      3158.96111844
  Ewald energy   TEWEN  =    -49542.41001859
  -Hartree energ DENC   =    -17289.32437584
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      3631.59565300
  PAW double counting   =    101761.52097825  -101757.77657559
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -8039.88468517
  atomic energy  EATOM  =     67142.68628395
  ---------------------------------------------------
  free energy    TOTEN  =      -934.63162155 eV

  energy without entropy =     -934.63162155  energy(sigma->0) =     -934.63162155


--------------------------------------------------------------------------------------------------------




----------------------------------------- Iteration   84(   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    0.71
    ORTHCH:  cpu time    0.12: real time    0.12
       DOS:  cpu time    0.00: real time    0.00
    --------------------------------------------
      LOOP:  cpu time    1.20: real time    1.21

 eigenvalue-minimisations  :  3816
 total energy-change (2. order) :-0.2661691E-06  (-0.6228882E-06)
 number of electron     863.9999977 magnetization 
 augmentation part      122.8607390 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      3158.96111844
  Ewald energy   TEWEN  =    -49542.41001859
  -Hartree energ DENC   =    -17289.32318974
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      3631.59554442
  PAW double counting   =    101761.41314476  -101757.66858260
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -8039.88592245
  atomic energy  EATOM  =     67142.68628395
  ---------------------------------------------------
  free energy    TOTEN  =      -934.63162182 eV

  energy without entropy =     -934.63162182  energy(sigma->0) =     -934.63162182


--------------------------------------------------------------------------------------------------------




 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 -71.5106       2 -71.4680       3 -71.4790       4 -71.4792       5 -71.4689
       6 -71.5114       7 -71.5054       8 -71.4606       9 -71.4893      10 -71.4895
      11 -71.4612      12 -71.5063      13 -71.4942      14 -71.4582      15 -71.5073
      16 -71.5074      17 -71.4592      18 -71.4951      19 -71.4763      20 -71.4889
      21 -71.5027      22 -71.5019      23 -71.4887      24 -71.4759      25 -71.4894
      26 -71.4909      27 -71.5348      28 -71.5338      29 -71.4907      30 -71.4891
      31 -71.5061      32 -71.4845      33 -71.5117      34 -71.5108      35 -71.4841
      36 -71.5059      37 -71.7528      38 -71.7364      39 -71.6935      40 -71.6918
      41 -71.7355      42 -71.7511      43 -71.7356      44 -71.7330      45 -71.7090
      46 -71.7070      47 -71.7320      48 -71.7338      49 -71.7128      50 -71.7298
      51 -71.7076      52 -71.7060      53 -71.7287      54 -71.7106      55 -71.6985
      56 -71.6947      57 -71.6964      58 -71.6969      59 -71.6959      60 -71.6994
      61 -71.7521      62 -71.6923      63 -71.6922      64 -71.6927      65 -71.6931
      66 -71.7535      67 -71.7383      68 -71.6915      69 -71.6969      70 -71.6974
      71 -71.6925      72 -71.7394      73 -71.3082      74 -71.0894      75 -71.1482
      76 -71.1482      77 -71.0894      78 -71.3088      79 -44.6568      80 -44.5919
      81 -44.6203      82 -44.6200      83 -44.5921      84 -44.6569      85 -44.7043
      86 -44.6022      87 -44.6119      88 -44.6116      89 -44.6025      90 -44.7046
      91 -44.6184      92 -44.5834      93 -44.6299      94 -44.6297      95 -44.5833
      96 -44.6183      97 -44.7950      98 -44.9513      99 -44.8795     100 -44.9497
     101 -44.7940     102 -44.8779     103 -44.8321     104 -44.8664     105 -44.9022
     106 -44.9034     107 -44.8676     108 -44.8337     109 -86.5565     110 -86.5413
     111 -86.5376     112 -86.5375     113 -86.5415     114 -86.5564     115 -86.5798
     116 -86.5413     117 -86.5351     118 -86.5349     119 -86.5415     120 -86.5803
     121 -86.5656     122 -86.5398     123 -86.5473     124 -86.5471     125 -86.5403
     126 -86.5656     127 -35.7936     128 -35.7666     129 -36.1962     130 -36.1947
     131 -35.7659     132 -35.7932
 
 
 
 E-fermi :   2.0548     XC(G=0): -10.0062     alpha+bet :-11.5698


 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -36.0581      2.00000
      2     -36.0565      2.00000
      3     -36.0182      2.00000
      4     -36.0170      2.00000
      5     -35.9944      2.00000
      6     -35.9928      2.00000
      7     -35.9887      2.00000
      8     -35.9876      2.00000
      9     -35.9520      2.00000
     10     -35.9504      2.00000
     11     -35.9173      2.00000
     12     -35.9163      2.00000
     13     -35.8237      2.00000
     14     -35.8233      2.00000
     15     -35.7849      2.00000
     16     -35.7848      2.00000
     17     -35.7528      2.00000
     18     -35.7526      2.00000
     19     -35.7481      2.00000
     20     -35.7480      2.00000
     21     -35.7432      2.00000
     22     -35.7428      2.00000
     23     -35.7365      2.00000
     24     -35.7361      2.00000
     25     -35.7253      2.00000
     26     -35.7246      2.00000
     27     -35.7156      2.00000
     28     -35.7154      2.00000
     29     -35.7072      2.00000
     30     -35.7068      2.00000
     31     -18.3209      2.00000
     32     -18.3000      2.00000
     33     -18.2949      2.00000
     34     -18.2848      2.00000
     35     -18.2710      2.00000
     36     -18.2587      2.00000
     37     -18.2552      2.00000
     38     -18.2472      2.00000
     39     -18.2467      2.00000
     40     -18.2235      2.00000
     41     -18.2216      2.00000
     42     -18.1710      2.00000
     43     -18.1681      2.00000
     44     -18.1575      2.00000
     45     -18.1515      2.00000
     46     -18.1508      2.00000
     47     -18.0734      2.00000
     48     -18.0638      2.00000
     49     -17.5644      2.00000
     50     -17.4517      2.00000
     51     -17.4439      2.00000
     52     -17.3006      2.00000
     53     -17.2939      2.00000
     54     -17.2739      2.00000
     55     -17.2448      2.00000
     56     -17.2420      2.00000
     57     -17.2341      2.00000
     58     -17.2339      2.00000
     59     -17.2295      2.00000
     60     -17.2293      2.00000
     61     -17.2103      2.00000
     62     -17.1839      2.00000
     63     -17.1837      2.00000
     64     -17.1808      2.00000
     65     -17.1798      2.00000
     66     -17.1745      2.00000
     67     -17.1602      2.00000
     68     -17.1477      2.00000
     69     -17.1318      2.00000
     70     -17.1132      2.00000
     71     -17.1074      2.00000
     72     -17.1035      2.00000
     73     -17.0880      2.00000
     74     -17.0844      2.00000
     75     -17.0818      2.00000
     76     -17.0792      2.00000
     77     -17.0763      2.00000
     78     -17.0721      2.00000
     79     -17.0710      2.00000
     80     -17.0552      2.00000
     81     -17.0521      2.00000
     82     -17.0462      2.00000
     83     -17.0452      2.00000
     84     -17.0384      2.00000
     85     -17.0366      2.00000
     86     -17.0287      2.00000
     87     -17.0274      2.00000
     88     -17.0037      2.00000
     89     -16.9920      2.00000
     90     -16.9625      2.00000
     91     -16.9611      2.00000
     92     -16.9512      2.00000
     93     -16.9344      2.00000
     94     -16.9292      2.00000
     95     -16.9221      2.00000
     96     -16.9214      2.00000
     97     -16.9106      2.00000
     98     -16.8972      2.00000
     99     -16.8935      2.00000
    100     -16.8899      2.00000
    101     -16.8868      2.00000
    102     -16.8827      2.00000
    103     -16.8805      2.00000
    104     -16.8772      2.00000
    105     -16.8738      2.00000
    106     -16.8671      2.00000
    107     -16.8630      2.00000
    108     -16.8625      2.00000
    109     -16.8574      2.00000
    110     -16.8516      2.00000
    111     -16.8511      2.00000
    112     -16.8462      2.00000
    113     -16.8437      2.00000
    114     -16.8401      2.00000
    115     -16.8364      2.00000
    116     -16.8044      2.00000
    117     -16.8029      2.00000
    118     -16.7912      2.00000
    119     -16.7824      2.00000
    120     -16.7767      2.00000
    121     -16.7708      2.00000
    122     -16.7371      2.00000
    123     -16.7305      2.00000
    124     -16.6993      2.00000
    125     -16.6963      2.00000
    126     -16.6952      2.00000
    127     -16.6881      2.00000
    128     -16.6839      2.00000
    129     -16.6825      2.00000
    130     -16.6758      2.00000
    131     -16.6448      2.00000
    132     -16.6441      2.00000
    133     -16.6396      2.00000
    134     -16.6305      2.00000
    135     -16.6140      2.00000
    136     -16.6130      2.00000
    137     -16.5972      2.00000
    138     -16.5924      2.00000
    139     -15.5867      2.00000
    140     -15.4446      2.00000
    141     -15.4433      2.00000
    142     -15.4341      2.00000
    143     -15.4233      2.00000
    144     -15.3907      2.00000
    145     -15.3817      2.00000
    146     -15.3812      2.00000
    147     -15.3720      2.00000
    148     -15.3578      2.00000
    149     -15.3524      2.00000
    150     -15.3474      2.00000
    151     -15.3243      2.00000
    152     -15.3184      2.00000
    153     -15.3145      2.00000
    154     -15.3056      2.00000
    155     -15.2508      2.00000
    156     -15.2456      2.00000
    157     -15.2385      2.00000
    158     -15.2355      2.00000
    159     -15.2291      2.00000
    160     -15.2243      2.00000
    161     -15.2191      2.00000
    162     -15.2052      2.00000
    163     -15.2036      2.00000
    164     -15.1927      2.00000
    165     -15.1890      2.00000
    166     -15.1879      2.00000
    167     -15.1805      2.00000
    168     -15.1789      2.00000
    169     -15.1714      2.00000
    170     -15.1700      2.00000
    171     -15.1676      2.00000
    172     -15.1630      2.00000
    173     -15.1446      2.00000
    174     -15.1412      2.00000
    175     -15.1096      2.00000
    176     -15.1005      2.00000
    177     -15.0932      2.00000
    178     -15.0878      2.00000
    179     -15.0837      2.00000
    180     -15.0834      2.00000
    181     -15.0801      2.00000
    182     -15.0577      2.00000
    183     -15.0548      2.00000
    184     -15.0434      2.00000
    185     -15.0406      2.00000
    186     -15.0353      2.00000
    187     -15.0337      2.00000
    188     -15.0156      2.00000
    189     -15.0115      2.00000
    190     -14.9624      2.00000
    191     -14.9508      2.00000
    192     -14.9491      2.00000
    193     -14.9318      2.00000
    194     -14.7980      2.00000
    195     -14.7421      2.00000
    196     -14.7178      2.00000
    197     -14.6536      2.00000
    198     -14.6404      2.00000
    199      -5.3276      2.00000
    200      -5.1834      2.00000
    201      -5.1759      2.00000
    202      -5.0007      2.00000
    203      -4.9967      2.00000
    204      -4.9345      2.00000
    205      -4.9250      2.00000
    206      -4.9145      2.00000
    207      -4.9065      2.00000
    208      -4.9046      2.00000
    209      -4.8941      2.00000
    210      -4.8525      2.00000
    211      -4.8459      2.00000
    212      -4.8266      2.00000
    213      -4.8205      2.00000
    214      -4.8204      2.00000
    215      -4.8177      2.00000
    216      -4.8146      2.00000
    217      -3.2841      2.00000
    218      -3.1325      2.00000
    219      -3.0810      2.00000
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    443       8.5196      0.00000
    444       8.5519      0.00000
    445       8.5525      0.00000
    446       8.6045      0.00000
    447       8.6323      0.00000
    448       8.6530      0.00000
    449       8.6622      0.00000
    450       8.7612      0.00000
    451       8.7726      0.00000
    452       8.7887      0.00000
    453       8.8257      0.00000
    454       8.8489      0.00000
    455       8.8670      0.00000
    456       8.8692      0.00000
    457       8.8936      0.00000
    458       8.9049      0.00000
    459       8.9214      0.00000
    460       8.9301      0.00000
    461       8.9408      0.00000
    462       8.9754      0.00000
    463       8.9786      0.00000
    464       8.9893      0.00000
    465       9.0275      0.00000
    466       9.0751      0.00000
    467       9.0756      0.00000
    468       9.0901      0.00000
    469       9.1285      0.00000
    470       9.1467      0.00000
    471       9.1469      0.00000
    472       9.1598      0.00000
    473       9.1620      0.00000
    474       9.1757      0.00000
    475       9.2167      0.00000
    476       9.2262      0.00000
    477       9.2322      0.00000
    478       9.2459      0.00000
    479       9.2605      0.00000
    480       9.2786      0.00000
    481       9.3040      0.00000
    482       9.3230      0.00000
    483       9.3258      0.00000
    484       9.3461      0.00000
    485       9.3542      0.00000
    486       9.3545      0.00000
    487       9.3667      0.00000
    488       9.3766      0.00000
    489       9.3894      0.00000
    490       9.4048      0.00000
    491       9.4093      0.00000
    492       9.4146      0.00000
    493       9.4343      0.00000
    494       9.4379      0.00000
    495       9.4432      0.00000
    496       9.4450      0.00000
    497       9.4587      0.00000
    498       9.4646      0.00000
    499       9.4784      0.00000
    500       9.4860      0.00000
    501       9.4910      0.00000
    502       9.5000      0.00000
    503       9.5166      0.00000
    504       9.5490      0.00000
    505       9.5563      0.00000
    506       9.5792      0.00000
    507       9.5844      0.00000
    508       9.6134      0.00000
    509       9.6416      0.00000
    510       9.6507      0.00000
    511       9.6725      0.00000
    512       9.6910      0.00000
    513       9.7077      0.00000
    514       9.7122      0.00000
    515       9.7358      0.00000
    516       9.7514      0.00000
    517       9.7612      0.00000
    518       9.7853      0.00000
    519       9.8087      0.00000
    520       9.8371      0.00000
    521       9.8412      0.00000
    522       9.8689      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
 12.377 -15.075   0.024  -0.065  -0.044  -0.030   0.081   0.055
-15.075  18.382  -0.030   0.082   0.056   0.038  -0.104  -0.070
  0.024  -0.030  -8.568   0.026   0.021  10.310  -0.034  -0.027
 -0.065   0.082   0.026  -8.643  -0.054  -0.034  10.410   0.073
 -0.044   0.056   0.021  -0.054  -8.601  -0.027   0.073  10.354
 -0.030   0.038  10.310  -0.034  -0.027 -12.256   0.046   0.037
  0.081  -0.104  -0.034  10.410   0.073   0.046 -12.391  -0.098
  0.055  -0.070  -0.027   0.073  10.354   0.037  -0.098 -12.316
 total augmentation occupancy for first ion, spin component:           1
  2.916   0.520  -0.089   0.245   0.169  -0.038   0.108   0.074
  0.520   0.137  -0.084   0.229   0.156  -0.021   0.060   0.041
 -0.089  -0.084   2.209  -0.037  -0.044   0.262  -0.036  -0.031
  0.245   0.229  -0.037   2.371   0.111  -0.036   0.374   0.081
  0.169   0.156  -0.044   0.111   2.263  -0.031   0.081   0.308
 -0.038  -0.021   0.262  -0.036  -0.031   0.035  -0.011  -0.009
  0.108   0.060  -0.036   0.374   0.081  -0.011   0.069   0.024
  0.074   0.041  -0.031   0.081   0.308  -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    0.44: real time    0.44
    STRESS:  cpu time    1.33: real time    1.34
    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  3158.96112  3158.96112  3158.96112
  Ewald  -16825.92617-16859.14181-15857.81084    19.18556    36.63621   -48.57650
  Hartree  5624.91331  5607.09510  6057.31656     9.46743    20.35344    -9.54188
  E(xc)   -4053.13920 -4053.28364 -4048.55703     0.06141     0.02666    -0.27473
  Local   -2059.99719 -2015.13590 -3382.19386   -27.67011   -56.96608    41.04883
  n-local -2180.09977 -2181.03806 -2195.67382    -0.08485     0.49781     0.73814
  augment  1163.89652  1164.39961  1164.16923    -0.01296    -0.04362     1.00516
  Kinetic 15124.57006 15134.26050 15058.10236    -0.41048    -0.71370    15.60794
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total     -46.82132   -43.88307   -45.68630     0.53599    -0.20928     0.00696
  in kB     -45.78531   -42.91207   -44.67540     0.52413    -0.20465     0.00681
  external pressure =      -44.46 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
 -----------------------------------------------------------------------------------------------
   0.859E+02 -.112E+01 0.100E+03   -.104E+03 0.109E+02 -.127E+03   0.178E+02 -.977E+01 0.263E+02   0.723E-04 -.156E-03 -.141E-03
   0.844E+02 -.241E+01 0.912E+02   -.100E+03 0.136E+02 -.119E+03   0.157E+02 -.112E+02 0.275E+02   0.455E-04 0.294E-04 -.328E-03
   0.936E+02 0.568E+01 0.112E+03   -.112E+03 0.314E+01 -.139E+03   0.182E+02 -.882E+01 0.268E+02   0.145E-03 -.166E-04 0.415E-04
   -.936E+02 -.568E+01 -.112E+03   0.112E+03 -.314E+01 0.139E+03   -.182E+02 0.882E+01 -.268E+02   -.130E-03 0.416E-04 -.118E-04
   -.844E+02 0.241E+01 -.912E+02   0.100E+03 -.136E+02 0.119E+03   -.157E+02 0.112E+02 -.275E+02   -.345E-04 -.657E-05 0.333E-03
   -.859E+02 0.110E+01 -.100E+03   0.104E+03 -.109E+02 0.127E+03   -.179E+02 0.976E+01 -.264E+02   -.638E-04 0.183E-03 0.102E-03
   -.439E+02 0.736E+02 0.998E+02   0.434E+02 -.926E+02 -.128E+03   0.582E+00 0.190E+02 0.278E+02   0.250E-04 -.275E-03 -.294E-03
   -.402E+02 0.735E+02 0.928E+02   0.384E+02 -.923E+02 -.121E+03   0.178E+01 0.188E+02 0.278E+02   0.660E-05 -.159E-03 -.248E-03
   -.509E+02 0.772E+02 0.111E+03   0.516E+02 -.968E+02 -.138E+03   -.712E+00 0.196E+02 0.271E+02   -.405E-04 -.113E-03 0.287E-03
   0.510E+02 -.772E+02 -.111E+03   -.517E+02 0.968E+02 0.139E+03   0.718E+00 -.196E+02 -.271E+02   0.105E-04 0.116E-03 -.249E-03
   0.402E+02 -.735E+02 -.928E+02   -.384E+02 0.923E+02 0.121E+03   -.178E+01 -.188E+02 -.278E+02   -.325E-04 0.153E-03 0.249E-03
   0.440E+02 -.735E+02 -.998E+02   -.434E+02 0.926E+02 0.128E+03   -.572E+00 -.190E+02 -.278E+02   -.533E-04 0.274E-03 0.259E-03
   -.425E+02 -.772E+02 0.990E+02   0.599E+02 0.863E+02 -.126E+03   -.174E+02 -.914E+01 0.274E+02   0.523E-04 0.138E-03 0.537E-04
   -.434E+02 -.720E+02 0.928E+02   0.607E+02 0.797E+02 -.121E+03   -.174E+02 -.770E+01 0.277E+02   -.128E-03 -.118E-03 0.323E-03
   -.420E+02 -.843E+02 0.112E+03   0.590E+02 0.947E+02 -.139E+03   -.170E+02 -.103E+02 0.270E+02   -.172E-03 -.145E-04 0.430E-03
   0.420E+02 0.844E+02 -.112E+03   -.590E+02 -.947E+02 0.139E+03   0.170E+02 0.103E+02 -.270E+02   0.184E-03 -.658E-05 -.396E-03
   0.434E+02 0.720E+02 -.928E+02   -.607E+02 -.797E+02 0.121E+03   0.174E+02 0.771E+01 -.277E+02   0.146E-03 0.996E-04 -.321E-03
   0.425E+02 0.772E+02 -.991E+02   -.599E+02 -.863E+02 0.127E+03   0.174E+02 0.914E+01 -.275E+02   -.404E-04 -.162E-03 -.916E-04
   -.857E+02 -.165E+01 0.968E+02   0.102E+03 -.891E+01 -.124E+03   -.158E+02 0.106E+02 0.276E+02   -.359E-04 0.722E-04 -.140E-03
   -.103E+03 -.831E+01 0.106E+03   0.121E+03 -.626E+00 -.133E+03   -.181E+02 0.893E+01 0.267E+02   0.171E-03 0.649E-04 0.276E-03
   -.885E+02 -.430E+01 0.107E+03   0.104E+03 -.610E+01 -.134E+03   -.157E+02 0.104E+02 0.275E+02   -.737E-04 0.140E-03 0.405E-03
   0.885E+02 0.430E+01 -.107E+03   -.104E+03 0.610E+01 0.134E+03   0.157E+02 -.104E+02 -.275E+02   0.838E-04 -.112E-03 -.380E-03
   0.103E+03 0.830E+01 -.106E+03   -.121E+03 0.639E+00 0.133E+03   0.180E+02 -.893E+01 -.267E+02   -.161E-03 -.410E-04 -.338E-03
   0.857E+02 0.165E+01 -.968E+02   -.102E+03 0.892E+01 0.124E+03   0.158E+02 -.106E+02 -.276E+02   0.463E-04 -.515E-04 0.185E-03
   0.443E+02 -.773E+02 0.911E+02   -.431E+02 0.972E+02 -.118E+03   -.113E+01 -.198E+02 0.269E+02   0.513E-04 0.986E-05 -.382E-03
   0.592E+02 -.876E+02 0.105E+03   -.605E+02 0.108E+03 -.132E+03   0.136E+01 -.204E+02 0.265E+02   0.122E-04 -.235E-03 0.825E-05
   0.474E+02 -.799E+02 0.108E+03   -.484E+02 0.100E+03 -.135E+03   0.939E+00 -.203E+02 0.268E+02   0.101E-03 -.137E-03 0.451E-03
   -.474E+02 0.799E+02 -.108E+03   0.484E+02 -.100E+03 0.135E+03   -.930E+00 0.203E+02 -.268E+02   -.130E-03 0.147E-03 -.446E-03
   -.592E+02 0.876E+02 -.105E+03   0.605E+02 -.108E+03 0.132E+03   -.135E+01 0.204E+02 -.265E+02   -.380E-04 0.231E-03 -.697E-04
   -.442E+02 0.773E+02 -.910E+02   0.431E+02 -.972E+02 0.118E+03   0.114E+01 0.198E+02 -.268E+02   -.771E-04 -.130E-04 0.426E-03
   0.435E+02 0.760E+02 0.898E+02   -.610E+02 -.850E+02 -.117E+03   0.175E+02 0.901E+01 0.268E+02   -.180E-04 -.379E-04 -.443E-03
   0.453E+02 0.944E+02 0.106E+03   -.621E+02 -.106E+03 -.132E+03   0.168E+02 0.116E+02 0.265E+02   -.114E-03 0.207E-04 -.314E-03
   0.406E+02 0.814E+02 0.108E+03   -.571E+02 -.923E+02 -.135E+03   0.165E+02 0.110E+02 0.270E+02   -.108E-03 -.376E-04 0.166E-03
   -.406E+02 -.813E+02 -.108E+03   0.571E+02 0.923E+02 0.135E+03   -.165E+02 -.110E+02 -.270E+02   0.117E-03 0.114E-04 -.151E-03
   -.453E+02 -.944E+02 -.106E+03   0.621E+02 0.106E+03 0.132E+03   -.168E+02 -.116E+02 -.265E+02   0.129E-03 -.407E-04 0.251E-03
   -.435E+02 -.760E+02 -.897E+02   0.611E+02 0.850E+02 0.117E+03   -.175E+02 -.901E+01 -.268E+02   0.384E-04 0.166E-04 0.486E-03
   -.607E+02 -.286E+02 -.629E+01   0.861E+02 0.484E+02 0.665E+01   -.254E+02 -.199E+02 -.351E+00   -.104E-03 -.594E-04 -.262E-03
   -.645E+02 -.213E+02 -.902E+01   0.902E+02 0.402E+02 0.885E+01   -.257E+02 -.189E+02 0.175E+00   -.116E-03 -.215E-04 0.453E-04
   -.646E+02 -.279E+02 0.385E+01   0.905E+02 0.474E+02 -.323E+01   -.259E+02 -.196E+02 -.620E+00   -.270E-04 0.355E-04 0.397E-03
   0.645E+02 0.278E+02 -.385E+01   -.904E+02 -.474E+02 0.323E+01   0.259E+02 0.196E+02 0.622E+00   0.107E-04 -.605E-04 -.351E-03
   0.645E+02 0.213E+02 0.902E+01   -.902E+02 -.402E+02 -.886E+01   0.257E+02 0.189E+02 -.171E+00   0.107E-03 0.585E-05 -.792E-04
   0.607E+02 0.285E+02 0.629E+01   -.860E+02 -.484E+02 -.665E+01   0.254E+02 0.199E+02 0.350E+00   0.888E-04 0.358E-04 0.246E-03
   0.558E+02 -.448E+02 -.124E+01   -.857E+02 0.570E+02 0.975E+00   0.299E+02 -.122E+02 0.263E+00   -.435E-04 0.524E-04 -.182E-03
   0.515E+02 -.461E+02 -.604E+01   -.808E+02 0.590E+02 0.549E+01   0.292E+02 -.129E+02 0.539E+00   0.679E-04 -.926E-04 0.524E-04
   0.545E+02 -.400E+02 0.101E+02   -.843E+02 0.526E+02 -.101E+02   0.298E+02 -.127E+02 0.233E-01   -.126E-03 0.921E-04 0.319E-03
   -.545E+02 0.400E+02 -.101E+02   0.842E+02 -.526E+02 0.101E+02   -.298E+02 0.127E+02 -.259E-01   0.157E-03 -.916E-04 -.274E-03
   -.515E+02 0.461E+02 0.604E+01   0.807E+02 -.590E+02 -.550E+01   -.292E+02 0.129E+02 -.539E+00   -.273E-04 0.828E-04 -.865E-04
   -.558E+02 0.448E+02 0.124E+01   0.856E+02 -.570E+02 -.975E+00   -.299E+02 0.122E+02 -.265E+00   0.639E-04 -.520E-04 0.170E-03
   0.541E+01 0.661E+02 -.182E+01   -.170E+01 -.982E+02 0.199E+01   -.371E+01 0.321E+02 -.171E+00   -.772E-04 -.553E-04 -.292E-03
   0.125E+02 0.662E+02 -.527E+01   -.912E+01 -.980E+02 0.470E+01   -.342E+01 0.318E+02 0.572E+00   -.650E-04 -.167E-03 -.232E-03
   0.112E+02 0.685E+02 0.109E+02   -.708E+01 -.100E+03 -.111E+02   -.412E+01 0.319E+02 0.183E+00   0.924E-04 -.524E-04 0.194E-03
   -.112E+02 -.684E+02 -.109E+02   0.709E+01 0.100E+03 0.111E+02   0.412E+01 -.319E+02 -.182E+00   -.105E-03 0.756E-04 -.146E-03
   -.125E+02 -.661E+02 0.528E+01   0.912E+01 0.979E+02 -.471E+01   0.341E+01 -.318E+02 -.569E+00   0.494E-04 0.191E-03 0.197E-03
   -.541E+01 -.661E+02 0.181E+01   0.171E+01 0.981E+02 -.198E+01   0.371E+01 -.321E+02 0.169E+00   0.649E-04 0.718E-04 0.282E-03
   -.883E+02 0.141E+02 0.572E+01   0.117E+03 0.435E+00 -.716E+01   -.286E+02 -.145E+02 0.143E+01   0.109E-03 -.384E-04 -.300E-03
   -.885E+02 0.127E+02 -.106E+02   0.117E+03 0.195E+01 0.120E+02   -.287E+02 -.147E+02 -.139E+01   -.302E-03 -.628E-04 -.638E-04
   -.837E+02 0.114E+02 0.163E+02   0.112E+03 0.362E+01 -.177E+02   -.282E+02 -.150E+02 0.146E+01   0.193E-03 0.492E-04 0.246E-03
   0.837E+02 -.114E+02 -.163E+02   -.112E+03 -.363E+01 0.177E+02   0.282E+02 0.150E+02 -.146E+01   -.199E-03 -.195E-04 -.200E-03
   0.885E+02 -.127E+02 0.106E+02   -.117E+03 -.195E+01 -.120E+02   0.287E+02 0.147E+02 0.139E+01   0.298E-03 0.933E-04 0.316E-04
   0.884E+02 -.141E+02 -.573E+01   -.117E+03 -.417E+00 0.718E+01   0.286E+02 0.145E+02 -.144E+01   -.115E-03 0.671E-04 0.281E-03
   0.353E+02 -.742E+02 -.121E+02   -.626E+02 0.906E+02 0.133E+02   0.273E+02 -.164E+02 -.122E+01   0.660E-04 -.598E-04 -.344E-03
   0.341E+02 -.822E+02 -.137E+02   -.611E+02 0.997E+02 0.153E+02   0.270E+02 -.175E+02 -.167E+01   -.676E-04 0.120E-03 -.157E-03
   0.310E+02 -.803E+02 0.765E+01   -.582E+02 0.974E+02 -.793E+01   0.272E+02 -.171E+02 0.282E+00   0.135E-03 -.183E-03 0.191E-03
   -.310E+02 0.803E+02 -.766E+01   0.582E+02 -.974E+02 0.795E+01   -.272E+02 0.171E+02 -.285E+00   -.159E-03 0.166E-03 -.142E-03
   -.341E+02 0.822E+02 0.137E+02   0.612E+02 -.997E+02 -.154E+02   -.270E+02 0.175E+02 0.167E+01   0.484E-04 -.145E-03 0.122E-03
   -.353E+02 0.742E+02 0.121E+02   0.626E+02 -.906E+02 -.133E+02   -.273E+02 0.164E+02 0.123E+01   -.865E-04 0.365E-04 0.332E-03
   0.456E+02 0.665E+02 -.479E+01   -.462E+02 -.983E+02 0.556E+01   0.566E+00 0.318E+02 -.768E+00   0.315E-04 0.211E-03 -.183E-03
   0.541E+02 0.703E+02 -.146E+02   -.557E+02 -.102E+03 0.164E+02   0.162E+01 0.321E+02 -.182E+01   0.147E-04 -.149E-03 0.649E-04
   0.544E+02 0.697E+02 0.901E+01   -.557E+02 -.102E+03 -.940E+01   0.129E+01 0.322E+02 0.393E+00   -.454E-05 -.176E-04 0.386E-03
   -.544E+02 -.697E+02 -.901E+01   0.557E+02 0.102E+03 0.940E+01   -.130E+01 -.322E+02 -.391E+00   0.348E-04 0.144E-04 -.341E-03
   -.541E+02 -.703E+02 0.146E+02   0.557E+02 0.102E+03 -.164E+02   -.162E+01 -.321E+02 0.182E+01   0.181E-04 0.144E-03 -.975E-04
   -.456E+02 -.665E+02 0.479E+01   0.462E+02 0.983E+02 -.556E+01   -.571E+00 -.318E+02 0.767E+00   -.439E-05 -.218E-03 0.172E-03
   0.212E+02 0.199E+01 -.459E+02   -.345E+02 -.306E+01 0.766E+02   0.133E+02 0.108E+01 -.307E+02   0.935E-04 -.648E-04 -.291E-03
   -.288E+00 -.279E+00 -.487E+02   0.269E+00 0.224E+00 0.814E+02   0.175E-01 0.587E-01 -.326E+02   0.913E-05 0.175E-04 -.150E-04
   -.161E+01 -.508E+00 0.361E+02   0.277E+01 0.643E+00 -.684E+02   -.116E+01 -.130E+00 0.323E+02   -.101E-03 0.103E-04 0.273E-03
   0.161E+01 0.506E+00 -.361E+02   -.275E+01 -.641E+00 0.684E+02   0.115E+01 0.131E+00 -.323E+02   0.988E-04 -.777E-05 -.229E-03
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   0.883E+02 -.685E+02 0.101E+02   -.878E+02 0.664E+02 -.100E+02   -.495E+00 0.208E+01 -.696E-01   0.326E-04 -.147E-03 0.905E-03
   -.880E+01 -.111E+03 -.855E+01   0.739E+01 0.110E+03 0.897E+01   0.140E+01 0.154E+01 -.424E+00   0.701E-04 0.225E-03 -.442E-03
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   0.881E+01 0.111E+03 0.851E+01   -.741E+01 -.110E+03 -.894E+01   -.140E+01 -.154E+01 0.425E+00   -.132E-03 -.252E-03 0.421E-03
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   -.551E+01 -.681E+01 -.499E+02   0.538E+01 0.681E+01 0.501E+02   0.137E+00 0.640E-02 -.208E+00   -.247E-03 0.395E-03 0.125E-03
   -.168E+01 0.166E+01 0.307E+02   0.166E+01 -.159E+01 -.312E+02   0.246E-01 -.776E-01 0.478E+00   -.206E-03 -.136E-03 -.425E-03
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   0.158E+01 -.194E+00 -.494E+02   -.155E+01 0.186E+00 0.493E+02   -.325E-01 0.953E-03 0.365E-01   0.162E-03 0.458E-03 -.213E-04
   0.214E+01 0.313E+00 -.434E+02   -.211E+01 -.437E+00 0.436E+02   -.267E-01 0.128E+00 -.164E+00   0.227E-03 0.571E-05 0.574E-03
   -.215E+01 -.301E+00 0.434E+02   0.213E+01 0.425E+00 -.435E+02   0.270E-01 -.128E+00 0.163E+00   -.214E-03 -.376E-05 -.489E-03
   -.155E+01 0.222E+00 0.494E+02   0.152E+01 -.214E+00 -.494E+02   0.318E-01 -.122E-02 -.374E-01   -.172E-03 -.467E-03 -.826E-04
   0.841E+01 0.575E+01 0.589E+02   -.818E+01 -.562E+01 -.592E+02   -.224E+00 -.132E+00 0.339E+00   -.185E-03 0.537E-04 0.221E-03
   0.790E+01 0.397E+02 0.707E+00   -.878E+01 -.391E+02 -.561E+00   0.872E+00 -.588E+00 -.156E+00   0.209E-03 -.239E-03 -.375E-03
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   -.789E+01 -.398E+02 -.723E+00   0.878E+01 0.392E+02 0.576E+00   -.873E+00 0.606E+00 0.159E+00   -.218E-03 0.273E-03 0.360E-03
   -.379E+02 -.106E+02 -.564E+01   0.379E+02 0.924E+01 0.548E+01   -.301E-02 0.130E+01 0.162E+00   -.938E-04 -.254E-03 -.708E-03
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   0.379E+02 0.106E+02 0.563E+01   -.379E+02 -.928E+01 -.547E+01   -.698E-02 -.132E+01 -.161E+00   0.618E-04 0.249E-03 0.677E-03
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   -.301E+02 0.293E+02 0.374E+01   0.289E+02 -.300E+02 -.363E+01   0.119E+01 0.656E+00 -.103E+00   -.710E-05 -.378E-03 -.103E-03
   -.170E+01 -.740E-01 0.721E+02   0.196E+01 0.965E-01 -.800E+02   -.264E+00 -.211E-01 0.784E+01   0.122E-04 -.440E-05 -.620E-04
   0.184E+00 0.112E+00 -.706E+02   -.194E+00 -.118E+00 0.785E+02   0.614E-02 0.799E-02 -.789E+01   -.258E-05 -.323E-05 0.993E-05
   0.217E+02 0.114E+01 -.648E+02   -.249E+02 -.140E+01 0.719E+02   0.319E+01 0.262E+00 -.711E+01   -.884E-05 0.150E-04 0.236E-04
   -.217E+02 -.114E+01 0.649E+02   0.248E+02 0.140E+01 -.720E+02   -.318E+01 -.261E+00 0.711E+01   0.955E-05 -.148E-04 -.264E-04
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   0.170E+01 0.719E-01 -.721E+02   -.197E+01 -.940E-01 0.800E+02   0.266E+00 0.207E-01 -.784E+01   -.122E-04 0.478E-05 0.668E-04
 -----------------------------------------------------------------------------------------------
   0.914E-02 -.128E-02 0.174E-01   0.401E-12 0.575E-12 0.995E-13   -.851E-02 0.163E-02 -.168E-01   0.113E-04 0.112E-04 0.710E-05
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      2.80739      0.68456      0.50813         0.011934     -0.004818      0.007963
      2.93955      0.74407      7.36472         0.003884     -0.005185      0.003468
      2.79750      0.65870     14.33232         0.001326     -0.002908      0.005434
      1.97992      7.61366      6.40238        -0.001173      0.002550     -0.005948
      1.83796      7.52836     13.36982        -0.003837      0.003787     -0.001819
      1.97032      7.58788     20.22625        -0.010345      0.002941     -0.005398
      7.49533      2.16351      0.45269        -0.000261     -0.012423     -0.007222
      7.43737      2.18778      7.36215         0.003382     -0.007802     -0.001768
      7.54384      2.13635     14.30592        -0.005702      0.008685      0.010597
     -2.76623      6.13606      6.42857         0.006319     -0.006937     -0.008359
     -2.65993      6.08463     13.37241        -0.002488      0.009375      0.004133
     -2.71788      6.10895     20.28185         0.002114      0.013652      0.008482
      3.95521      5.39753      0.44599        -0.007270     -0.003943     -0.005766
      3.95061      5.34345      7.35549        -0.007550     -0.002981      0.002905
      3.94656      5.44706     14.29392         0.000416      0.001055     -0.010287
      0.83101      2.82537      6.44062        -0.002058     -0.001033      0.011506
      0.82690      2.92895     13.37908         0.006080      0.003449     -0.001071
      0.82234      2.87486     20.28850         0.003470      0.003135      0.010410
      1.85312      7.54536      3.89980        -0.000595     -0.004382     -0.002043
      1.96185      7.60705     10.87346         0.002373     -0.006863     -0.013405
      1.84622      7.54275     17.72508         0.015861     -0.015386     -0.020275
      2.93112      0.72961      3.00937        -0.013826      0.012561      0.016669
      2.81558      0.66537      9.86113        -0.001778      0.005474      0.012244
      2.92454      0.72712     16.83489         0.001642      0.003050      0.000473
     -2.69187      6.12711      3.92986        -0.002297      0.019320     -0.022767
     -2.79690      6.18156     10.87478        -0.001245     -0.002631      0.011492
     -2.78525      6.18636     17.77810        -0.003841      0.002704     -0.003635
      7.56271      2.08615      2.95647         0.005098     -0.001408      0.002295
      7.57427      2.09091      9.85984         0.002569      0.002932     -0.011890
      7.46965      2.14525     16.80469         0.002655     -0.017760      0.020550
      0.82886      2.88292      3.94105         0.003033     -0.001424     -0.011979
      0.83081      2.74243     10.88464         0.005695     -0.000071     -0.001450
      0.83668      2.77287     17.78753         0.000809     -0.000233     -0.016487
      3.94087      5.49949      2.94707        -0.002622      0.000051      0.014344
      3.94670      5.52988      9.84994        -0.005974      0.001130      0.002510
      3.94873      5.38943     16.79352        -0.004867      0.001075      0.009744
     -0.85289      4.03299      1.73969        -0.000781      0.009236      0.008762
     -0.84009      4.02389      8.63631         0.009013      0.005260      0.005096
     -0.84853      4.03760     15.57770         0.004732      0.002115      0.001148
      5.62611      4.23477      5.15679         0.000925      0.002596     -0.000904
      5.61755      4.24852     12.09820        -0.005370     -0.002700     -0.004400
      5.63033      4.23943     18.99485         0.008641     -0.003005     -0.008976
      1.70693      5.51037      1.69755        -0.001598     -0.001562     -0.003593
      1.71207      5.54014      8.61431        -0.007691      0.003661     -0.004727
      1.70792      5.50924     15.54232         0.000168     -0.004524      0.002331
      3.06975      2.76310      5.19227        -0.008984      0.007633     -0.002642
      3.06553      2.73234     12.12029         0.000991     -0.001294      0.004789
      3.07066      2.76213     19.03707        -0.005760      0.004242      0.002948
     -0.87783      6.98722      1.73827         0.001821     -0.013152     -0.006774
     -0.87285      6.98615      8.61904         0.003303     -0.000941      0.003214
     -0.85638      6.99454     15.56595        -0.001106      0.011232      0.000503
      5.63387      1.27797      5.16862         0.002936     -0.017874     -0.000320
      5.65041      1.28637     12.11549        -0.002645     -0.005211     -0.002563
      5.65549      1.28527     18.99621        -0.000378      0.004979      0.006670
      5.02808      1.01426      1.66536         0.008872     -0.000919     -0.004985
      5.03536      1.01685      8.70725        -0.000783     -0.002203     -0.007040
      5.01183      1.04111     15.49018        -0.001582     -0.008003      0.002388
     -0.23421      7.23138      5.24427        -0.001969      0.004746     -0.002176
     -0.25788      7.25567     12.02729        -0.001525     -0.000204      0.007579
     -0.25046      7.25826     19.06931        -0.012879     -0.003000      0.005237
      6.14639      3.80657      1.78027        -0.006090      0.013240      0.002962
      6.15244      3.84659      8.72470         0.003795     -0.001437      0.009378
      6.14535      3.84225     15.52969        -0.001611      0.006168     -0.002215
     -1.36772      4.43015      5.20493         0.004132     -0.006446      0.001948
     -1.37496      4.42591     12.00989        -0.001268      0.000814     -0.009751
     -1.36885      4.46593     18.95420         0.007958     -0.012361     -0.002714
      3.17583      3.41044      1.75853        -0.000578      0.010430      0.000059
      3.14384      3.41088      8.72587        -0.002145     -0.002856      0.002215
      3.15221      3.39072     15.51709         0.002502      0.007035      0.002034
      1.62538      4.88163      5.21736        -0.003608     -0.003459     -0.001840
      1.63357      4.86157     12.00865         0.001148      0.003162     -0.001730
      1.60158      4.86193     18.97606        -0.000878     -0.006769     -0.000608
      0.05265      0.00345      1.60493         0.002445      0.002138     -0.000432
      0.00394      0.00174      8.26601        -0.001806      0.004025     -0.003669
     -4.79171      8.26775     15.79649        -0.000261      0.004846      0.006955
      0.01712      0.00462      4.93808         0.000016     -0.004782     -0.005793
     -4.77865      8.27069     12.46864         0.001955     -0.003885      0.000770
     -0.05148     -0.00348     19.12972        -0.001693     -0.002021     -0.001015
      1.20741      2.13575      1.77847        -0.010488      0.000584      0.006327
      1.18744      2.04335      8.65232         0.003729     -0.004275      0.003974
      1.18513      2.07179     15.55144        -0.006272     -0.001835     -0.002101
      3.59236      6.20068      5.18317         0.007118      0.001001      0.002115
      3.59004      6.22909     12.08225        -0.002924      0.003877     -0.004292
      3.57008      6.13638     18.95600         0.011626     -0.001465     -0.006217
      7.18711     -0.00918      1.72168         0.003189      0.003220     -0.009501
      7.19555      0.00127      8.64272        -0.002729      0.001382     -0.003701
      7.14214      0.00275     15.53294        -0.002806      0.006477      0.006496
      2.41149     -0.00273      5.20156         0.003188     -0.005551     -0.006383
     -2.41806      8.27117     12.09184         0.002302     -0.000578      0.003882
      2.36632      0.00916     19.01300        -0.003017     -0.001894      0.009580
     -3.55898      6.15251      1.76322        -0.007242     -0.002545      0.001833
      5.95403      6.22509      8.64605         0.004287      0.002269     -0.000768
     -3.58140      6.20511     15.54025         0.002472      0.000123     -0.005220
     -1.19320      2.06737      5.19429        -0.003290     -0.000775      0.005238
     -1.17650      2.04738     12.08854        -0.005297     -0.002755      0.000358
     -1.21565      2.12011     18.97131         0.005741      0.001527     -0.001517
     -0.00770      5.49289      6.92714        -0.000954      0.006402     -0.000909
     -0.00522      5.50489     13.81239        -0.003236      0.001905     -0.004630
     -0.02521      5.49723      0.00953         0.002566     -0.000876      0.003072
      4.78278      2.76759      6.92216         0.003006     -0.001902      0.004207
      4.78527      2.77956     13.80743         0.001188     -0.006235      0.000617
      4.80275      2.77522     20.72504        -0.002562      0.000761     -0.003333
      4.75740      2.70848      3.47222        -0.006073     -0.001829      0.003283
      4.77464      2.74670     10.40389        -0.002924     -0.006526     -0.001527
      4.76652      2.73888     17.27497        -0.003449      0.003170     -0.002617
      0.01099      5.53351      3.45954         0.003313     -0.003176      0.003679
      0.00286      5.52581     10.33068         0.002846      0.006402      0.001223
      0.02011      5.56401     17.26232         0.006308      0.002024     -0.003081
      3.66775      0.24690      1.72744        -0.011929      0.006756     -0.010832
      3.67717      0.24782      8.63771         0.002075      0.004416     -0.003614
      3.66439      0.25106     15.55447        -0.000748     -0.006721     -0.018611
      1.11317      8.02130      5.18013         0.000647      0.016999      0.020183
      1.10030      8.02452     12.09687        -0.001054      0.006136      0.002148
      1.10984      8.02534     19.00704         0.010700      0.009628      0.012139
      7.50850      3.04135      1.73301        -0.002104     -0.009815      0.000416
      7.49902      3.05796      8.64634        -0.014424     -0.006027     -0.000811
      7.49962      3.06328     15.55267        -0.003826      0.000944     -0.014460
     -2.72187      5.20919      5.18188        -0.005210     -0.007681      0.013856
     -2.72148      5.21452     12.08826         0.007850      0.002564     -0.001451
     -2.73085      5.23123     19.00151        -0.009617      0.000945     -0.000036
      3.16115      4.97336      1.71145         0.008311      0.003333     -0.010165
      3.15482      4.97052      8.63620         0.018102     -0.000869     -0.008186
      3.15242      4.95282     15.53435         0.000360     -0.007451     -0.010233
      1.62501      3.31964      5.20018         0.012011      0.001066      0.010786
      1.62257      3.30195     12.09841        -0.009327     -0.002990      0.005212
      1.61619      3.29910     19.02314         0.005852     -0.007932      0.008600
      0.05073      0.00743      3.95847         0.001438      0.001401      0.006426
     -4.77949      8.26951     13.44677        -0.003655      0.001996     -0.001146
      9.10432     -0.03595     20.02338        -0.000221     -0.000166     -0.004028
      0.44749      0.03573      0.71055        -0.000311      0.000276      0.005286
      0.00479      0.00291      7.28782         0.003636     -0.001968      0.004027
     -4.82548      8.26499     16.77612        -0.001468     -0.001439     -0.007361
 -----------------------------------------------------------------------------------
    total drift:                                0.000643      0.000363      0.000634


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -934.63162182 eV

  energy  without entropy=     -934.63162182  energy(sigma->0) =     -934.63162182
 
 d Force = 0.1645820E-03[ 0.143E-03, 0.187E-03]  d Energy = 0.1694512E-03-0.487E-05
 d Force = 0.1118725E+00[ 0.112E+00, 0.112E+00]  d Ewald  = 0.1118722E+00 0.234E-06


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.04: real time    0.04


--------------------------------------------------------------------------------------------------------


 stress matrix after NEB project (eV)
    -46.82132      0.53599      0.00696
      0.53599    -43.88307     -0.20928
      0.00696     -0.20928    -45.68630
  FORCES: max atom, RMS     0.029989    0.011169
  FORCE total and by dimension    0.128325    0.022767
  Stress total and by dimension   78.777283   46.821323
 Conjugate gradient step on ions:
 trial-energy change:   -0.000169  1 .order   -0.000165   -0.000187   -0.000143
  (g-gl).g = 0.539E-03      g.g   = 0.501E-03  gl.gl    = 0.283E-03
 g(Force)  = 0.501E-03   g(Stress)= 0.000E+00 ortho     =-0.600E-06
 gamma     =   1.90603
 trial     =   0.37340
 opt step  =   0.85401  (harmonic =   1.58437) maximal distance =0.00215500
 next E    =  -934.631724   (d E  =  -0.00027)


--------------------------------------------------------------------------------------------------------


    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   :      61331.68 KBytes
  max/ min on nodes  :       5750.05       4787.48

    ORTHCH:  cpu time    0.24: real time    0.24
     LOOP+:  cpu time   10.48: real time   10.53


----------------------------------------- Iteration   85(   1)  ---------------------------------------


    POTLOK:  cpu time    0.03: real time    0.03
    SETDIJ:  cpu time    0.01: real time    0.01
     EDDAV:  cpu time    1.74: real time    1.75
       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    1.82: real time    1.83

 eigenvalue-minimisations  :  4176
 total energy-change (2. order) : 0.3181877E-03  (-0.2235126E-01)
 number of electron     863.9999975 magnetization 
 augmentation part      122.8606990 magnetization 

 Broyden mixing:
  rms(total) = 0.89441E-02    rms(broyden)= 0.88928E-02
  rms(prec ) = 0.91319E-02
  weight for this iteration     100.00

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      3158.96111844
  Ewald energy   TEWEN  =    -49542.55508460
  -Hartree energ DENC   =    -17289.20606161
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      3631.59443732
  PAW double counting   =    101761.41596618  -101757.67140695
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -8039.85655610
  atomic energy  EATOM  =     67142.68628395
  ---------------------------------------------------
  free energy    TOTEN  =      -934.63130336 eV

  energy without entropy =     -934.63130336  energy(sigma->0) =     -934.63130336


--------------------------------------------------------------------------------------------------------




----------------------------------------- Iteration   85(   2)  ---------------------------------------


    POTLOK:  cpu time    0.03: real time    0.03
    SETDIJ:  cpu time    0.01: real time    0.01
    EDDIAG:  cpu time    0.34: real time    0.34
  RMM-DIIS:  cpu time    0.72: real time    0.73
    ORTHCH:  cpu time    0.12: real time    0.12
       DOS:  cpu time    0.00: real time    0.00
    CHARGE:  cpu time    0.04: real time    0.04
    MIXING:  cpu time    0.00: real time    0.00
    --------------------------------------------
      LOOP:  cpu time    1.27: real time    1.28

 eigenvalue-minimisations  :  4176
 total energy-change (2. order) :-0.5248165E-03  (-0.5881989E-03)
 number of electron     863.9999975 magnetization 
 augmentation part      122.8607677 magnetization 

 Broyden mixing:
  rms(total) = 0.38298E-02    rms(broyden)= 0.38150E-02
  rms(prec ) = 0.40153E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.9523
  0.9523

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      3158.96111844
  Ewald energy   TEWEN  =    -49542.55508460
  -Hartree energ DENC   =    -17289.18527310
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      3631.59310991
  PAW double counting   =    101759.62907986  -101755.88490033
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -8039.87616231
  atomic energy  EATOM  =     67142.68628395
  ---------------------------------------------------
  free energy    TOTEN  =      -934.63182818 eV

  energy without entropy =     -934.63182818  energy(sigma->0) =     -934.63182818


--------------------------------------------------------------------------------------------------------




----------------------------------------- Iteration   85(   3)  ---------------------------------------


    POTLOK:  cpu time    0.03: real time    0.03
    SETDIJ:  cpu time    0.01: real time    0.01
    EDDIAG:  cpu time    0.34: real time    0.34
  RMM-DIIS:  cpu time    0.89: real time    0.89
    ORTHCH:  cpu time    0.12: real time    0.12
       DOS:  cpu time    0.00: real time    0.00
    CHARGE:  cpu time    0.04: real time    0.04
    MIXING:  cpu time    0.00: real time    0.00
    --------------------------------------------
      LOOP:  cpu time    1.43: real time    1.44

 eigenvalue-minimisations  :  5068
 total energy-change (2. order) : 0.3654476E-04  (-0.1891782E-04)
 number of electron     863.9999975 magnetization 
 augmentation part      122.8607311 magnetization 

 Broyden mixing:
  rms(total) = 0.24505E-02    rms(broyden)= 0.24486E-02
  rms(prec ) = 0.25832E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.6805
  1.0478  2.3133

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      3158.96111844
  Ewald energy   TEWEN  =    -49542.55508460
  -Hartree energ DENC   =    -17289.18552988
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      3631.59328767
  PAW double counting   =    101759.20768883  -101755.46344180
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -8039.87611424
  atomic energy  EATOM  =     67142.68628395
  ---------------------------------------------------
  free energy    TOTEN  =      -934.63179163 eV

  energy without entropy =     -934.63179163  energy(sigma->0) =     -934.63179163


--------------------------------------------------------------------------------------------------------




----------------------------------------- Iteration   85(   4)  ---------------------------------------


    POTLOK:  cpu time    0.03: real time    0.03
    SETDIJ:  cpu time    0.01: real time    0.01
    EDDIAG:  cpu time    0.34: real time    0.34
  RMM-DIIS:  cpu time    0.79: real time    0.79
    ORTHCH:  cpu time    0.12: real time    0.12
       DOS:  cpu time    0.00: real time    0.00
    CHARGE:  cpu time    0.04: real time    0.05
    MIXING:  cpu time    0.00: real time    0.00
    --------------------------------------------
      LOOP:  cpu time    1.33: real time    1.34

 eigenvalue-minimisations  :  4376
 total energy-change (2. order) : 0.9384938E-05  (-0.9612811E-05)
 number of electron     863.9999975 magnetization 
 augmentation part      122.8606519 magnetization 

 Broyden mixing:
  rms(total) = 0.78610E-03    rms(broyden)= 0.78522E-03
  rms(prec ) = 0.83075E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.3346
  2.2731  0.9411  0.7895

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      3158.96111844
  Ewald energy   TEWEN  =    -49542.55508460
  -Hartree energ DENC   =    -17289.18595283
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      3631.59354249
  PAW double counting   =    101758.50520825  -101754.76059631
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -8039.87630165
  atomic energy  EATOM  =     67142.68628395
  ---------------------------------------------------
  free energy    TOTEN  =      -934.63178225 eV

  energy without entropy =     -934.63178225  energy(sigma->0) =     -934.63178225


--------------------------------------------------------------------------------------------------------




----------------------------------------- Iteration   85(   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    0.77: 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  :  3987
 total energy-change (2. order) : 0.1637760E-05  (-0.7152684E-06)
 number of electron     863.9999975 magnetization 
 augmentation part      122.8606503 magnetization 

 Broyden mixing:
  rms(total) = 0.46885E-03    rms(broyden)= 0.46880E-03
  rms(prec ) = 0.49327E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.4386
  2.2209  0.8932  1.3200  1.3200

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      3158.96111844
  Ewald energy   TEWEN  =    -49542.55508460
  -Hartree energ DENC   =    -17289.18418864
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      3631.59340187
  PAW double counting   =    101758.45184992  -101754.70715186
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -8039.87800969
  atomic energy  EATOM  =     67142.68628395
  ---------------------------------------------------
  free energy    TOTEN  =      -934.63178061 eV

  energy without entropy =     -934.63178061  energy(sigma->0) =     -934.63178061


--------------------------------------------------------------------------------------------------------




----------------------------------------- Iteration   85(   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    0.83: 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    1.32: real time    1.33

 eigenvalue-minimisations  :  4404
 total energy-change (2. order) :-0.2780871E-06  (-0.8437013E-06)
 number of electron     863.9999975 magnetization 
 augmentation part      122.8606503 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      3158.96111844
  Ewald energy   TEWEN  =    -49542.55508460
  -Hartree energ DENC   =    -17289.18260589
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      3631.59325651
  PAW double counting   =    101758.31542061  -101754.57049993
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -8039.87966998
  atomic energy  EATOM  =     67142.68628395
  ---------------------------------------------------
  free energy    TOTEN  =      -934.63178089 eV

  energy without entropy =     -934.63178089  energy(sigma->0) =     -934.63178089


--------------------------------------------------------------------------------------------------------




 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 -71.5123       2 -71.4675       3 -71.4786       4 -71.4788       5 -71.4679
       6 -71.5128       7 -71.5061       8 -71.4600       9 -71.4913      10 -71.4914
      11 -71.4602      12 -71.5066      13 -71.4958      14 -71.4593      15 -71.5073
      16 -71.5073      17 -71.4597      18 -71.4963      19 -71.4756      20 -71.4878
      21 -71.5024      22 -71.5021      23 -71.4878      24 -71.4756      25 -71.4871
      26 -71.4912      27 -71.5354      28 -71.5348      29 -71.4911      30 -71.4873
      31 -71.5050      32 -71.4838      33 -71.5120      34 -71.5116      35 -71.4835
      36 -71.5051      37 -71.7528      38 -71.7347      39 -71.6937      40 -71.6930
      41 -71.7345      42 -71.7524      43 -71.7361      44 -71.7308      45 -71.7084
      46 -71.7075      47 -71.7305      48 -71.7356      49 -71.7125      50 -71.7290
      51 -71.7071      52 -71.7065      53 -71.7286      54 -71.7117      55 -71.6988
      56 -71.6954      57 -71.6952      58 -71.6953      59 -71.6960      60 -71.6990
      61 -71.7530      62 -71.6924      63 -71.6926      64 -71.6926      65 -71.6928
      66 -71.7538      67 -71.7403      68 -71.6907      69 -71.6968      70 -71.6969
      71 -71.6911      72 -71.7409      73 -71.3091      74 -71.0891      75 -71.1482
      76 -71.1482      77 -71.0890      78 -71.3096      79 -44.6578      80 -44.5913
      81 -44.6200      82 -44.6198      83 -44.5914      84 -44.6581      85 -44.7041
      86 -44.6018      87 -44.6115      88 -44.6113      89 -44.6020      90 -44.7046
      91 -44.6198      92 -44.5835      93 -44.6295      94 -44.6294      95 -44.5833
      96 -44.6198      97 -44.7942      98 -44.9509      99 -44.8797     100 -44.9502
     101 -44.7939     102 -44.8791     103 -44.8330     104 -44.8660     105 -44.9024
     106 -44.9026     107 -44.8664     108 -44.8336     109 -86.5572     110 -86.5410
     111 -86.5370     112 -86.5368     113 -86.5411     114 -86.5571     115 -86.5806
     116 -86.5410     117 -86.5354     118 -86.5352     119 -86.5410     120 -86.5811
     121 -86.5668     122 -86.5392     123 -86.5470     124 -86.5468     125 -86.5395
     126 -86.5668     127 -35.7943     128 -35.7664     129 -36.1981     130 -36.1967
     131 -35.7661     132 -35.7939
 
 
 
 E-fermi :   2.0550     XC(G=0): -10.0062     alpha+bet :-11.5698


 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -36.0576      2.00000
      2     -36.0570      2.00000
      3     -36.0175      2.00000
      4     -36.0173      2.00000
      5     -35.9944      2.00000
      6     -35.9939      2.00000
      7     -35.9876      2.00000
      8     -35.9872      2.00000
      9     -35.9519      2.00000
     10     -35.9513      2.00000
     11     -35.9164      2.00000
     12     -35.9161      2.00000
     13     -35.8236      2.00000
     14     -35.8232      2.00000
     15     -35.7860      2.00000
     16     -35.7858      2.00000
     17     -35.7524      2.00000
     18     -35.7523      2.00000
     19     -35.7494      2.00000
     20     -35.7493      2.00000
     21     -35.7429      2.00000
     22     -35.7427      2.00000
     23     -35.7361      2.00000
     24     -35.7359      2.00000
     25     -35.7249      2.00000
     26     -35.7242      2.00000
     27     -35.7149      2.00000
     28     -35.7148      2.00000
     29     -35.7073      2.00000
     30     -35.7068      2.00000
     31     -18.3213      2.00000
     32     -18.2999      2.00000
     33     -18.2946      2.00000
     34     -18.2854      2.00000
     35     -18.2712      2.00000
     36     -18.2587      2.00000
     37     -18.2547      2.00000
     38     -18.2471      2.00000
     39     -18.2466      2.00000
     40     -18.2230      2.00000
     41     -18.2215      2.00000
     42     -18.1706      2.00000
     43     -18.1683      2.00000
     44     -18.1572      2.00000
     45     -18.1514      2.00000
     46     -18.1505      2.00000
     47     -18.0732      2.00000
     48     -18.0635      2.00000
     49     -17.5643      2.00000
     50     -17.4516      2.00000
     51     -17.4438      2.00000
     52     -17.3008      2.00000
     53     -17.2945      2.00000
     54     -17.2735      2.00000
     55     -17.2449      2.00000
     56     -17.2421      2.00000
     57     -17.2338      2.00000
     58     -17.2337      2.00000
     59     -17.2294      2.00000
     60     -17.2291      2.00000
     61     -17.2106      2.00000
     62     -17.1840      2.00000
     63     -17.1838      2.00000
     64     -17.1809      2.00000
     65     -17.1798      2.00000
     66     -17.1747      2.00000
     67     -17.1602      2.00000
     68     -17.1476      2.00000
     69     -17.1319      2.00000
     70     -17.1131      2.00000
     71     -17.1074      2.00000
     72     -17.1036      2.00000
     73     -17.0880      2.00000
     74     -17.0844      2.00000
     75     -17.0819      2.00000
     76     -17.0790      2.00000
     77     -17.0761      2.00000
     78     -17.0721      2.00000
     79     -17.0707      2.00000
     80     -17.0551      2.00000
     81     -17.0520      2.00000
     82     -17.0463      2.00000
     83     -17.0452      2.00000
     84     -17.0383      2.00000
     85     -17.0367      2.00000
     86     -17.0287      2.00000
     87     -17.0275      2.00000
     88     -17.0038      2.00000
     89     -16.9918      2.00000
     90     -16.9625      2.00000
     91     -16.9612      2.00000
     92     -16.9513      2.00000
     93     -16.9344      2.00000
     94     -16.9295      2.00000
     95     -16.9228      2.00000
     96     -16.9218      2.00000
     97     -16.9112      2.00000
     98     -16.8970      2.00000
     99     -16.8935      2.00000
    100     -16.8900      2.00000
    101     -16.8865      2.00000
    102     -16.8824      2.00000
    103     -16.8806      2.00000
    104     -16.8769      2.00000
    105     -16.8735      2.00000
    106     -16.8669      2.00000
    107     -16.8630      2.00000
    108     -16.8625      2.00000
    109     -16.8575      2.00000
    110     -16.8518      2.00000
    111     -16.8508      2.00000
    112     -16.8460      2.00000
    113     -16.8435      2.00000
    114     -16.8400      2.00000
    115     -16.8364      2.00000
    116     -16.8044      2.00000
    117     -16.8025      2.00000
    118     -16.7913      2.00000
    119     -16.7823      2.00000
    120     -16.7764      2.00000
    121     -16.7707      2.00000
    122     -16.7373      2.00000
    123     -16.7309      2.00000
    124     -16.6992      2.00000
    125     -16.6966      2.00000
    126     -16.6954      2.00000
    127     -16.6881      2.00000
    128     -16.6837      2.00000
    129     -16.6822      2.00000
    130     -16.6759      2.00000
    131     -16.6444      2.00000
    132     -16.6441      2.00000
    133     -16.6397      2.00000
    134     -16.6311      2.00000
    135     -16.6139      2.00000
    136     -16.6128      2.00000
    137     -16.5968      2.00000
    138     -16.5920      2.00000
    139     -15.5867      2.00000
    140     -15.4448      2.00000
    141     -15.4432      2.00000
    142     -15.4341      2.00000
    143     -15.4236      2.00000
    144     -15.3900      2.00000
    145     -15.3820      2.00000
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    365       0.5180      2.00000
    366       0.5636      2.00000
    367       0.8333      2.00000
    368       0.8774      2.00000
    369       0.9174      2.00000
    370       0.9277      2.00000
    371       0.9398      2.00000
    372       0.9593      2.00000
    373       0.9919      2.00000
    374       1.0369      2.00000
    375       1.0652      2.00000
    376       1.0679      2.00000
    377       1.0927      2.00000
    378       1.1032      2.00000
    379       1.1411      2.00000
    380       1.1492      2.00000
    381       1.1522      2.00000
    382       1.1700      2.00000
    383       1.1792      2.00000
    384       1.1813      2.00000
    385       1.1866      2.00000
    386       1.2124      2.00000
    387       1.2268      2.00000
    388       1.2306      2.00000
    389       1.2431      2.00000
    390       1.2438      2.00000
    391       1.2580      2.00000
    392       1.2723      2.00000
    393       1.2944      2.00000
    394       1.2970      2.00000
    395       1.3089      2.00000
    396       1.3183      2.00000
    397       1.3344      2.00000
    398       1.3452      2.00000
    399       1.3495      2.00000
    400       1.3652      2.00000
    401       1.3771      2.00000
    402       1.3892      2.00000
    403       1.4067      2.00000
    404       1.4104      2.00000
    405       1.4356      2.00000
    406       1.4425      2.00000
    407       1.4712      2.00000
    408       1.4739      2.00000
    409       1.4828      2.00000
    410       1.4835      2.00000
    411       1.5078      2.00000
    412       1.5175      2.00000
    413       1.5468      2.00000
    414       1.5509      2.00000
    415       1.5550      2.00000
    416       1.5672      2.00000
    417       1.5701      2.00000
    418       1.5827      2.00000
    419       1.5972      2.00000
    420       1.6013      2.00000
    421       1.6123      2.00000
    422       1.6317      2.00000
    423       1.6368      2.00000
    424       1.6592      2.00000
    425       1.6693      2.00000
    426       1.7400      2.00000
    427       1.7671      2.00000
    428       1.7823      2.00000
    429       1.7950      2.00000
    430       1.8017      2.00000
    431       1.8088      2.00000
    432       1.8170      2.00000
    433       7.6547      0.00000
    434       8.1107      0.00000
    435       8.1525      0.00000
    436       8.1830      0.00000
    437       8.1914      0.00000
    438       8.4239      0.00000
    439       8.4392      0.00000
    440       8.4484      0.00000
    441       8.4670      0.00000
    442       8.4804      0.00000
    443       8.5194      0.00000
    444       8.5521      0.00000
    445       8.5525      0.00000
    446       8.6046      0.00000
    447       8.6324      0.00000
    448       8.6529      0.00000
    449       8.6623      0.00000
    450       8.7613      0.00000
    451       8.7726      0.00000
    452       8.7882      0.00000
    453       8.8258      0.00000
    454       8.8488      0.00000
    455       8.8669      0.00000
    456       8.8686      0.00000
    457       8.8933      0.00000
    458       8.9050      0.00000
    459       8.9213      0.00000
    460       8.9299      0.00000
    461       8.9409      0.00000
    462       8.9754      0.00000
    463       8.9788      0.00000
    464       8.9894      0.00000
    465       9.0278      0.00000
    466       9.0748      0.00000
    467       9.0757      0.00000
    468       9.0900      0.00000
    469       9.1288      0.00000
    470       9.1467      0.00000
    471       9.1471      0.00000
    472       9.1597      0.00000
    473       9.1616      0.00000
    474       9.1757      0.00000
    475       9.2166      0.00000
    476       9.2259      0.00000
    477       9.2323      0.00000
    478       9.2457      0.00000
    479       9.2606      0.00000
    480       9.2789      0.00000
    481       9.3042      0.00000
    482       9.3231      0.00000
    483       9.3261      0.00000
    484       9.3460      0.00000
    485       9.3542      0.00000
    486       9.3544      0.00000
    487       9.3668      0.00000
    488       9.3762      0.00000
    489       9.3892      0.00000
    490       9.4050      0.00000
    491       9.4096      0.00000
    492       9.4146      0.00000
    493       9.4345      0.00000
    494       9.4380      0.00000
    495       9.4434      0.00000
    496       9.4451      0.00000
    497       9.4585      0.00000
    498       9.4649      0.00000
    499       9.4784      0.00000
    500       9.4860      0.00000
    501       9.4910      0.00000
    502       9.5002      0.00000
    503       9.5167      0.00000
    504       9.5491      0.00000
    505       9.5561      0.00000
    506       9.5791      0.00000
    507       9.5842      0.00000
    508       9.6135      0.00000
    509       9.6417      0.00000
    510       9.6507      0.00000
    511       9.6727      0.00000
    512       9.6907      0.00000
    513       9.7075      0.00000
    514       9.7124      0.00000
    515       9.7357      0.00000
    516       9.7513      0.00000
    517       9.7617      0.00000
    518       9.7851      0.00000
    519       9.8085      0.00000
    520       9.8372      0.00000
    521       9.8415      0.00000
    522       9.8691      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
 12.377 -15.075   0.024  -0.065  -0.044  -0.030   0.081   0.055
-15.075  18.382  -0.030   0.082   0.056   0.038  -0.104  -0.070
  0.024  -0.030  -8.568   0.026   0.021  10.310  -0.034  -0.027
 -0.065   0.082   0.026  -8.643  -0.054  -0.034  10.410   0.073
 -0.044   0.056   0.021  -0.054  -8.601  -0.027   0.073  10.354
 -0.030   0.038  10.310  -0.034  -0.027 -12.257   0.046   0.037
  0.081  -0.104  -0.034  10.410   0.073   0.046 -12.391  -0.098
  0.055  -0.070  -0.027   0.073  10.354   0.037  -0.098 -12.316
 total augmentation occupancy for first ion, spin component:           1
  2.916   0.520  -0.089   0.245   0.169  -0.038   0.108   0.074
  0.520   0.138  -0.084   0.229   0.156  -0.021   0.060   0.041
 -0.089  -0.084   2.209  -0.037  -0.044   0.262  -0.036  -0.031
  0.245   0.229  -0.037   2.371   0.112  -0.036   0.374   0.081
  0.169   0.156  -0.044   0.112   2.263  -0.031   0.081   0.308
 -0.038  -0.021   0.262  -0.036  -0.031   0.035  -0.011  -0.009
  0.108   0.060  -0.036   0.374   0.081  -0.011   0.069   0.024
  0.074   0.041  -0.031   0.081   0.308  -0.009   0.024   0.049


------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.04: real time    0.05
    FORLOC:  cpu time    0.02: real time    0.01
    FORNL :  cpu time    0.50: real time    0.50
    STRESS:  cpu time    1.33: real time    1.34
    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  3158.96112  3158.96112  3158.96112
  Ewald  -16826.10947-16858.69751-15858.21706    18.65496    37.02077   -48.33383
  Hartree  5625.00869  5607.09916  6057.07714     9.29317    20.66685    -9.50807
  E(xc)   -4053.13671 -4053.27996 -4048.55494     0.06113     0.02690    -0.27553
  Local   -2059.92638 -2015.54284 -3381.56142   -27.00251   -57.65799    40.75205
  n-local -2180.12137 -2181.02026 -2195.68438    -0.11084     0.49498     0.76043
  augment  1163.89760  1164.39704  1164.16995    -0.00972    -0.04491     1.00466
  Kinetic 15124.58434 15134.19248 15058.11356    -0.35273    -0.71218    15.58793
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total     -46.84219   -43.89076   -45.69603     0.53345    -0.20559    -0.01236
  in kB     -45.80571   -42.91959   -44.68492     0.52165    -0.20104    -0.01209
  external pressure =      -44.47 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
 -----------------------------------------------------------------------------------------------
   0.859E+02 -.109E+01 0.100E+03   -.104E+03 0.109E+02 -.127E+03   0.179E+02 -.977E+01 0.264E+02   0.371E-04 -.182E-03 -.170E-03
   0.845E+02 -.238E+01 0.912E+02   -.100E+03 0.136E+02 -.119E+03   0.157E+02 -.112E+02 0.275E+02   -.288E-04 0.443E-04 -.368E-03
   0.936E+02 0.563E+01 0.112E+03   -.112E+03 0.318E+01 -.139E+03   0.183E+02 -.882E+01 0.268E+02   0.109E-03 -.755E-04 0.113E-03
   -.936E+02 -.564E+01 -.112E+03   0.112E+03 -.318E+01 0.139E+03   -.183E+02 0.882E+01 -.268E+02   -.816E-04 0.128E-03 -.687E-04
   -.845E+02 0.238E+01 -.912E+02   0.100E+03 -.136E+02 0.119E+03   -.157E+02 0.112E+02 -.275E+02   0.505E-04 0.816E-05 0.365E-03
   -.859E+02 0.108E+01 -.100E+03   0.104E+03 -.108E+02 0.127E+03   -.179E+02 0.977E+01 -.264E+02   -.176E-04 0.246E-03 0.112E-03
   -.439E+02 0.735E+02 0.998E+02   0.433E+02 -.925E+02 -.128E+03   0.592E+00 0.190E+02 0.278E+02   -.279E-04 -.278E-03 -.427E-03
   -.402E+02 0.734E+02 0.928E+02   0.384E+02 -.922E+02 -.121E+03   0.178E+01 0.188E+02 0.278E+02   -.556E-04 -.109E-03 -.320E-03
   -.509E+02 0.772E+02 0.111E+03   0.516E+02 -.968E+02 -.139E+03   -.702E+00 0.196E+02 0.271E+02   -.125E-03 -.785E-04 0.297E-03
   0.509E+02 -.772E+02 -.111E+03   -.516E+02 0.968E+02 0.139E+03   0.705E+00 -.196E+02 -.271E+02   0.635E-04 0.787E-04 -.245E-03
   0.402E+02 -.734E+02 -.928E+02   -.384E+02 0.922E+02 0.121E+03   -.178E+01 -.188E+02 -.278E+02   0.149E-06 0.916E-04 0.315E-03
   0.439E+02 -.735E+02 -.998E+02   -.433E+02 0.925E+02 0.128E+03   -.587E+00 -.190E+02 -.278E+02   -.394E-04 0.270E-03 0.368E-03
   -.425E+02 -.772E+02 0.990E+02   0.599E+02 0.863E+02 -.126E+03   -.174E+02 -.913E+01 0.274E+02   0.801E-04 0.882E-04 0.297E-06
   -.434E+02 -.720E+02 0.928E+02   0.608E+02 0.797E+02 -.121E+03   -.174E+02 -.770E+01 0.278E+02   -.997E-04 -.175E-03 0.359E-03
   -.420E+02 -.843E+02 0.112E+03   0.590E+02 0.947E+02 -.139E+03   -.170E+02 -.103E+02 0.270E+02   -.207E-03 -.224E-04 0.500E-03
   0.420E+02 0.843E+02 -.112E+03   -.590E+02 -.947E+02 0.139E+03   0.170E+02 0.103E+02 -.270E+02   0.240E-03 -.240E-04 -.453E-03
   0.434E+02 0.720E+02 -.928E+02   -.607E+02 -.797E+02 0.121E+03   0.174E+02 0.770E+01 -.278E+02   0.137E-03 0.137E-03 -.366E-03
   0.425E+02 0.772E+02 -.991E+02   -.599E+02 -.863E+02 0.127E+03   0.174E+02 0.913E+01 -.275E+02   -.439E-04 -.141E-03 -.561E-04
   -.857E+02 -.167E+01 0.967E+02   0.101E+03 -.890E+01 -.124E+03   -.158E+02 0.106E+02 0.276E+02   -.135E-03 0.454E-04 -.209E-03
   -.103E+03 -.835E+01 0.106E+03   0.121E+03 -.599E+00 -.133E+03   -.180E+02 0.894E+01 0.267E+02   0.575E-04 -.751E-05 0.274E-03
   -.885E+02 -.434E+01 0.107E+03   0.104E+03 -.606E+01 -.134E+03   -.157E+02 0.104E+02 0.275E+02   -.902E-04 0.198E-03 0.530E-03
   0.885E+02 0.433E+01 -.107E+03   -.104E+03 0.606E+01 0.134E+03   0.157E+02 -.104E+02 -.275E+02   0.112E-03 -.137E-03 -.484E-03
   0.103E+03 0.835E+01 -.106E+03   -.121E+03 0.602E+00 0.133E+03   0.180E+02 -.894E+01 -.267E+02   -.379E-04 0.600E-04 -.368E-03
   0.857E+02 0.167E+01 -.967E+02   -.101E+03 0.890E+01 0.124E+03   0.158E+02 -.106E+02 -.276E+02   0.155E-03 0.905E-05 0.282E-03
   0.443E+02 -.773E+02 0.911E+02   -.431E+02 0.972E+02 -.118E+03   -.113E+01 -.198E+02 0.268E+02   0.548E-05 0.743E-04 -.450E-03
   0.592E+02 -.877E+02 0.105E+03   -.605E+02 0.108E+03 -.132E+03   0.138E+01 -.204E+02 0.265E+02   -.107E-03 -.242E-03 0.221E-04
   0.474E+02 -.799E+02 0.108E+03   -.483E+02 0.100E+03 -.135E+03   0.949E+00 -.203E+02 0.268E+02   0.470E-04 -.122E-03 0.635E-03
   -.474E+02 0.799E+02 -.108E+03   0.483E+02 -.100E+03 0.135E+03   -.945E+00 0.203E+02 -.268E+02   -.107E-03 0.126E-03 -.617E-03
   -.592E+02 0.877E+02 -.105E+03   0.605E+02 -.108E+03 0.132E+03   -.137E+01 0.204E+02 -.265E+02   0.540E-04 0.235E-03 -.113E-03
   -.442E+02 0.773E+02 -.910E+02   0.431E+02 -.972E+02 0.118E+03   0.113E+01 0.198E+02 -.268E+02   -.662E-04 -.849E-04 0.525E-03
   0.435E+02 0.760E+02 0.897E+02   -.610E+02 -.850E+02 -.117E+03   0.175E+02 0.901E+01 0.268E+02   0.117E-04 -.932E-04 -.551E-03
   0.453E+02 0.944E+02 0.106E+03   -.621E+02 -.106E+03 -.132E+03   0.167E+02 0.116E+02 0.265E+02   -.133E-03 -.463E-04 -.331E-03
   0.406E+02 0.814E+02 0.108E+03   -.571E+02 -.924E+02 -.135E+03   0.165E+02 0.110E+02 0.270E+02   -.107E-03 -.499E-04 0.239E-03
   -.406E+02 -.814E+02 -.108E+03   0.571E+02 0.923E+02 0.135E+03   -.165E+02 -.110E+02 -.270E+02   0.137E-03 -.324E-05 -.211E-03
   -.453E+02 -.944E+02 -.106E+03   0.621E+02 0.106E+03 0.132E+03   -.167E+02 -.116E+02 -.265E+02   0.166E-03 0.736E-05 0.237E-03
   -.435E+02 -.760E+02 -.897E+02   0.610E+02 0.850E+02 0.117E+03   -.175E+02 -.901E+01 -.268E+02   0.349E-04 0.457E-04 0.624E-03
   -.607E+02 -.286E+02 -.633E+01   0.861E+02 0.484E+02 0.669E+01   -.254E+02 -.199E+02 -.353E+00   -.188E-03 -.809E-04 -.347E-03
   -.644E+02 -.213E+02 -.911E+01   0.902E+02 0.402E+02 0.895E+01   -.257E+02 -.189E+02 0.172E+00   -.188E-03 -.335E-04 0.629E-04
   -.645E+02 -.279E+02 0.381E+01   0.904E+02 0.475E+02 -.318E+01   -.259E+02 -.196E+02 -.629E+00   -.450E-04 0.261E-04 0.467E-03
   0.645E+02 0.278E+02 -.381E+01   -.904E+02 -.474E+02 0.318E+01   0.259E+02 0.196E+02 0.631E+00   -.132E-05 -.803E-04 -.399E-03
   0.644E+02 0.213E+02 0.911E+01   -.902E+02 -.402E+02 -.895E+01   0.257E+02 0.189E+02 -.169E+00   0.157E-03 -.103E-04 -.115E-03
   0.607E+02 0.286E+02 0.633E+01   -.860E+02 -.484E+02 -.669E+01   0.254E+02 0.199E+02 0.352E+00   0.143E-03 0.215E-04 0.330E-03
   0.558E+02 -.448E+02 -.120E+01   -.856E+02 0.570E+02 0.927E+00   0.299E+02 -.122E+02 0.272E+00   -.511E-05 0.683E-04 -.311E-03
   0.515E+02 -.460E+02 -.594E+01   -.807E+02 0.589E+02 0.539E+01   0.292E+02 -.129E+02 0.547E+00   0.110E-03 -.827E-04 -.190E-04
   0.546E+02 -.400E+02 0.102E+02   -.844E+02 0.527E+02 -.102E+02   0.298E+02 -.127E+02 0.278E-01   -.140E-03 0.132E-03 0.354E-03
   -.545E+02 0.400E+02 -.102E+02   0.843E+02 -.527E+02 0.102E+02   -.298E+02 0.127E+02 -.301E-01   0.213E-03 -.141E-03 -.286E-03
   -.515E+02 0.460E+02 0.595E+01   0.807E+02 -.589E+02 -.539E+01   -.292E+02 0.129E+02 -.548E+00   -.352E-04 0.661E-04 -.350E-04
   -.558E+02 0.448E+02 0.120E+01   0.856E+02 -.570E+02 -.926E+00   -.299E+02 0.122E+02 -.274E+00   0.679E-04 -.754E-04 0.296E-03
   0.543E+01 0.661E+02 -.179E+01   -.171E+01 -.981E+02 0.196E+01   -.372E+01 0.321E+02 -.173E+00   -.976E-04 -.372E-04 -.364E-03
   0.126E+02 0.662E+02 -.525E+01   -.916E+01 -.980E+02 0.469E+01   -.341E+01 0.318E+02 0.561E+00   -.862E-04 -.200E-03 -.215E-03
   0.112E+02 0.685E+02 0.108E+02   -.704E+01 -.100E+03 -.110E+02   -.412E+01 0.319E+02 0.177E+00   0.952E-04 -.545E-04 0.268E-03
   -.112E+02 -.685E+02 -.108E+02   0.704E+01 0.100E+03 0.110E+02   0.412E+01 -.319E+02 -.176E+00   -.123E-03 0.119E-03 -.196E-03
   -.126E+02 -.662E+02 0.526E+01   0.916E+01 0.980E+02 -.470E+01   0.341E+01 -.318E+02 -.558E+00   0.616E-04 0.257E-03 0.159E-03
   -.542E+01 -.661E+02 0.178E+01   0.171E+01 0.981E+02 -.195E+01   0.371E+01 -.321E+02 0.172E+00   0.733E-04 0.102E-03 0.353E-03
   -.883E+02 0.141E+02 0.572E+01   0.117E+03 0.397E+00 -.717E+01   -.286E+02 -.145E+02 0.144E+01   0.133E-03 0.169E-04 -.410E-03
   -.886E+02 0.127E+02 -.105E+02   0.117E+03 0.195E+01 0.118E+02   -.287E+02 -.147E+02 -.136E+01   -.379E-03 -.471E-04 -.203E-03
   -.836E+02 0.114E+02 0.164E+02   0.112E+03 0.360E+01 -.178E+02   -.282E+02 -.150E+02 0.147E+01   0.276E-03 0.557E-04 0.257E-03
   0.837E+02 -.114E+02 -.164E+02   -.112E+03 -.361E+01 0.178E+02   0.282E+02 0.150E+02 -.147E+01   -.282E-03 0.131E-04 -.187E-03
   0.886E+02 -.127E+02 0.105E+02   -.117E+03 -.194E+01 -.118E+02   0.287E+02 0.147E+02 0.136E+01   0.374E-03 0.111E-03 0.146E-03
   0.883E+02 -.141E+02 -.574E+01   -.117E+03 -.376E+00 0.719E+01   0.286E+02 0.145E+02 -.144E+01   -.143E-03 0.519E-04 0.385E-03
   0.353E+02 -.742E+02 -.122E+02   -.626E+02 0.906E+02 0.134E+02   0.273E+02 -.164E+02 -.124E+01   0.731E-04 -.201E-04 -.361E-03
   0.341E+02 -.822E+02 -.138E+02   -.612E+02 0.997E+02 0.155E+02   0.270E+02 -.175E+02 -.169E+01   -.804E-04 0.162E-03 -.957E-04
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   -.310E+02 0.803E+02 -.750E+01   0.582E+02 -.974E+02 0.775E+01   -.272E+02 0.171E+02 -.247E+00   -.243E-03 0.178E-03 -.258E-03
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   0.881E+01 0.111E+03 0.855E+01   -.740E+01 -.110E+03 -.898E+01   -.140E+01 -.154E+01 0.426E+00   -.203E-03 -.276E-03 0.589E-03
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   0.205E+01 0.285E+00 -.433E+02   -.203E+01 -.412E+00 0.434E+02   -.256E-01 0.130E+00 -.165E+00   0.334E-03 0.785E-05 0.698E-03
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   0.786E+01 0.397E+02 0.694E+00   -.875E+01 -.391E+02 -.549E+00   0.883E+00 -.588E+00 -.150E+00   0.219E-03 -.245E-03 -.482E-03
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   0.218E+02 0.113E+01 -.648E+02   -.250E+02 -.140E+01 0.719E+02   0.319E+01 0.262E+00 -.711E+01   -.941E-05 0.170E-04 0.327E-04
   -.217E+02 -.113E+01 0.649E+02   0.249E+02 0.139E+01 -.720E+02   -.318E+01 -.261E+00 0.711E+01   0.105E-04 -.162E-04 -.367E-04
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   0.173E+01 0.779E-01 -.721E+02   -.200E+01 -.101E+00 0.800E+02   0.269E+00 0.218E-01 -.784E+01   -.172E-04 0.655E-05 0.895E-04
 -----------------------------------------------------------------------------------------------
   0.129E-01 0.121E-02 0.134E-01   0.135E-12 0.489E-12 -.909E-12   -.117E-01 -.130E-02 -.128E-01   0.223E-04 0.339E-04 -.541E-05
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      2.80700      0.68447      0.50834         0.009796     -0.004198      0.004785
      2.93883      0.74391      7.36525         0.004549     -0.006024      0.002964
      2.79670      0.65823     14.33285        -0.000689     -0.001785      0.001929
      1.98072      7.61414      6.40186         0.000749      0.002195     -0.002753
      1.83869      7.52850     13.36930        -0.005111      0.005627     -0.002582
      1.97072      7.58797     20.22606        -0.008938      0.003484     -0.003459
      7.49490      2.16415      0.45258        -0.000349     -0.012904     -0.008561
      7.43713      2.18841      7.36195         0.002739     -0.008378     -0.001860
      7.54316      2.13688     14.30554        -0.006514      0.007321      0.006346
     -2.76554      6.13553      6.42896         0.006439     -0.006365     -0.004566
     -2.65968      6.08400     13.37262        -0.002372      0.008868      0.002837
     -2.71743      6.10833     20.28196         0.001540      0.012905      0.008604
      3.95516      5.39690      0.44573        -0.004089     -0.003254     -0.006557
      3.95078      5.34328      7.35519        -0.003356     -0.001544     -0.001191
      3.94670      5.44702     14.29368         0.001691      0.000453     -0.009258
      0.83086      2.82541      6.44086        -0.002231     -0.000524      0.009604
      0.82672      2.92912     13.37938         0.002990      0.001981      0.001706
      0.82239      2.87549     20.28879         0.001907      0.002589      0.009268
      1.85257      7.54479      3.89946        -0.001713     -0.001648      0.000151
      1.96065      7.60615     10.87273         0.000363     -0.005567     -0.010277
      1.84630      7.54273     17.72489         0.013937     -0.014288     -0.015954
      2.93105      0.72960      3.00955        -0.012541      0.012959      0.014024
      2.81680      0.66627      9.86185         0.000250      0.004738      0.009380
      2.92509      0.72769     16.83520         0.002154      0.001562      0.000042
     -2.69226      6.12762      3.93017        -0.003494      0.013982     -0.015817
     -2.79774      6.18215     10.87508        -0.001051     -0.001180      0.009744
     -2.78585      6.18697     17.77841        -0.003694     -0.001089     -0.002386
      7.56332      2.08554      2.95616         0.004055      0.001418      0.001805
      7.57511      2.09033      9.85954         0.001933      0.001188     -0.010071
      7.47003      2.14475     16.80436         0.003301     -0.013609      0.015166
      0.82905      2.88279      3.94108         0.004922     -0.000212     -0.007086
      0.83114      2.74197     10.88496         0.004077     -0.000510     -0.000863
      0.83694      2.77277     17.78757         0.001795      0.001900     -0.010364
      3.94061      5.49959      2.94702        -0.002235     -0.002063      0.009643
      3.94637      5.53033      9.84963        -0.004171      0.000986      0.001420
      3.94852      5.38956     16.79346        -0.005355     -0.000048      0.006428
     -0.85296      4.03326      1.73989        -0.001884      0.006246      0.008835
     -0.84004      4.02409      8.63651         0.004975      0.001479      0.005898
     -0.84851      4.03757     15.57763         0.003775      0.000919      0.000291
      5.62612      4.23485      5.15686        -0.002036      0.000484     -0.000070
      5.61752      4.24833     12.09801        -0.003810     -0.000925     -0.005409
      5.63045      4.23920     18.99465         0.004886     -0.004169     -0.008953
      1.70705      5.51048      1.69710        -0.001347     -0.004146     -0.003573
      1.71200      5.54032      8.61361        -0.001803      0.001472     -0.005407
      1.70807      5.50943     15.54194        -0.001625     -0.005692      0.002249
      3.06954      2.76295      5.19265        -0.002354      0.006906     -0.002638
      3.06555      2.73218     12.12099        -0.001065     -0.000417      0.005331
      3.07050      2.76205     19.03753        -0.000566      0.004953      0.002959
     -0.87773      6.98728      1.73838         0.000741     -0.009472     -0.008385
     -0.87287      6.98630      8.61962         0.003052      0.001518      0.001636
     -0.85656      6.99457     15.56623        -0.000747      0.007079      0.001535
      5.63405      1.27791      5.16835         0.001825     -0.009520     -0.001320
      5.65044      1.28618     12.11490        -0.003200     -0.003603     -0.000891
      5.65542      1.28516     18.99611        -0.000299      0.007221      0.008313
      5.02798      1.01446      1.66517         0.004028     -0.002137     -0.004911
      5.03559      1.01700      8.70620         0.002491     -0.000761     -0.006201
      5.01183      1.04093     15.48964        -0.005156     -0.008718      0.001689
     -0.23422      7.23156      5.24480         0.002746      0.006841     -0.001171
     -0.25813      7.25551     12.02835        -0.003325     -0.000089      0.006826
     -0.25038      7.25804     19.06949        -0.006062      0.000492      0.005039
      6.14647      3.80681      1.78111        -0.006323      0.010213      0.003517
      6.15259      3.84652      8.72569         0.001223     -0.001932      0.009226
      6.14532      3.84246     15.53062        -0.001813      0.005133     -0.004534
     -1.36767      4.42992      5.20400         0.002143     -0.004963      0.004333
     -1.37511      4.42599     12.00890         0.000119      0.001171     -0.009738
     -1.36890      4.46569     18.95336         0.005638     -0.009364     -0.003248
      3.17601      3.41030      1.75872        -0.003809      0.007609     -0.000379
      3.14378      3.41104      8.72581        -0.000953     -0.002008      0.001424
      3.15232      3.39073     15.51696         0.001861      0.005962      0.001966
      1.62527      4.88164      5.21750        -0.002412     -0.004360     -0.001666
      1.63361      4.86143     12.00871         0.000613      0.000898     -0.001087
      1.60140      4.86209     18.97587         0.003243     -0.005976     -0.000161
      0.05218      0.00363      1.60468         0.002101      0.000794      0.003289
      0.00424      0.00174      8.26599        -0.002615      0.003377     -0.001670
     -4.79171      8.26790     15.79656        -0.000472      0.004392      0.004466
      0.01713      0.00446      4.93801         0.000256     -0.004256     -0.003339
     -4.77895      8.27069     12.46865         0.002747     -0.003276      0.000168
     -0.05102     -0.00366     19.12997        -0.001481     -0.000765     -0.004558
      1.20704      2.13561      1.77854        -0.009512      0.001960      0.007723
      1.18737      2.04338      8.65255         0.004483     -0.003986      0.004336
      1.18490      2.07191     15.55185        -0.004770     -0.002255     -0.003487
      3.59259      6.20056      5.18276         0.005038      0.001857      0.003246
      3.59012      6.22906     12.08203        -0.004256      0.003875     -0.004636
      3.57046      6.13651     18.95594         0.009930     -0.002280     -0.007649
      7.18690     -0.00908      1.72165         0.002960      0.002282     -0.009237
      7.19563      0.00126      8.64240        -0.002130     -0.000018     -0.003538
      7.14215      0.00281     15.53265        -0.003543      0.005803      0.007068
      2.41149     -0.00278      5.20184         0.003744     -0.005619     -0.007047
     -2.41815      8.27118     12.09216         0.001698      0.000264      0.003891
      2.36654      0.00908     19.01302        -0.002877     -0.001846      0.009425
     -3.55907      6.15252      1.76298        -0.006158     -0.001995      0.004819
      5.95406      6.22494      8.64610         0.004614      0.002918      0.000430
     -3.58164      6.20519     15.54055         0.003437      0.000678     -0.007063
     -1.19297      2.06729      5.19399        -0.003593     -0.001045      0.007027
     -1.17655      2.04752     12.08850        -0.005134     -0.003110     -0.000780
     -1.21557      2.12010     18.97154         0.005525      0.001380     -0.004493
     -0.00843      5.49248      6.92698         0.000121      0.007245      0.000476
     -0.00574      5.50469     13.81237        -0.002629      0.002055     -0.004458
     -0.02531      5.49692      0.00932         0.001186     -0.000476      0.003969
      4.78330      2.76780      6.92217         0.002435     -0.002136      0.004348
      4.78600      2.77997     13.80759         0.000085     -0.007159     -0.000779
      4.80287      2.77553     20.72523        -0.001241      0.000339     -0.003786
      4.75688      2.70869      3.47212        -0.005298     -0.003376      0.005771
      4.77393      2.74621     10.40388        -0.003885     -0.006359     -0.000654
      4.76604      2.73839     17.27527        -0.002832      0.003169     -0.005537
      0.01147      5.53401      3.45925         0.002687     -0.003148      0.006056
      0.00356      5.52630     10.33069         0.003852      0.006249      0.000365
      0.02063      5.56380     17.26241         0.005521      0.003656     -0.005749
      3.66753      0.24700      1.72742        -0.005372      0.003515     -0.004527
      3.67741      0.24806      8.63782        -0.004111      0.001035     -0.000520
      3.66421      0.25097     15.55448         0.004365     -0.001821     -0.013834
      1.11335      8.02145      5.18013        -0.003767      0.005534      0.013891
      1.10006      8.02435     12.09676         0.005280      0.002877      0.000144
      1.11006      8.02534     19.00706         0.004522      0.002866      0.005396
      7.50851      3.04144      1.73327        -0.000085     -0.007161     -0.000322
      7.49907      3.05787      8.64663        -0.006720      0.000164     -0.004354
      7.49950      3.06336     15.55246        -0.002141     -0.000239      0.001797
     -2.72182      5.20907      5.18209        -0.000113     -0.002036     -0.003204
     -2.72158      5.21457     12.08795         0.004467     -0.000439      0.003551
     -2.73094      5.23108     19.00127        -0.003518      0.003985      0.000510
      3.16114      4.97310      1.71128         0.006889      0.010029     -0.006689
      3.15494      4.97068      8.63576         0.005627     -0.001425     -0.002200
      3.15249      4.95278     15.53404         0.000639     -0.003770     -0.005814
      1.62502      3.31964      5.20049         0.004239      0.001065      0.005807
      1.62250      3.30176     12.09882        -0.002280      0.000682      0.001497
      1.61631      3.29933     19.02330        -0.001495     -0.011522      0.005338
      0.05122      0.00741      3.95847         0.001468      0.001038      0.003957
     -4.78009      8.26964     13.44677        -0.003451      0.001690     -0.000571
      9.10426     -0.03617     20.02329        -0.001662     -0.000016      0.000427
      0.44755      0.03594      0.71064         0.001197      0.000162      0.000580
      0.00537      0.00278      7.28785         0.003466     -0.001639      0.001999
     -4.82597      8.26501     16.77612        -0.001491     -0.001078     -0.004841
 -----------------------------------------------------------------------------------
    total drift:                                0.001273     -0.000060      0.000518


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -934.63178089 eV

  energy  without entropy=     -934.63178089  energy(sigma->0) =     -934.63178089
 
 d Force = 0.1471118E-03[ 0.111E-03, 0.184E-03]  d Energy = 0.1590732E-03-0.120E-04
 d Force = 0.1450613E+00[ 0.146E+00, 0.144E+00]  d Ewald  = 0.1450660E+00-0.466E-05


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.05: real time    0.05


--------------------------------------------------------------------------------------------------------


 stress matrix after NEB project (eV)
    -46.84219      0.53345     -0.01236
      0.53345    -43.89076     -0.20559
     -0.01236     -0.20559    -45.69603
  FORCES: max atom, RMS     0.025552    0.008792
  FORCE total and by dimension    0.101018    0.015954
  Stress total and by dimension   78.799562   46.842190


--------------------------------------------------------------------------------------------------------


    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   :      61328.80 KBytes
  max/ min on nodes  :       5748.22       4788.20

    ORTHCH:  cpu time    0.25: real time    0.25
     LOOP+:  cpu time   10.83: real time   10.89


----------------------------------------- Iteration   86(   1)  ---------------------------------------


    POTLOK:  cpu time    0.03: real time    0.03
    SETDIJ:  cpu time    0.01: real time    0.01
     EDDAV:  cpu time    1.74: real time    1.75
       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    1.83: real time    1.83

 eigenvalue-minimisations  :  4176
 total energy-change (2. order) : 0.1818473E-02  (-0.8942137E-01)
 number of electron     863.9999972 magnetization 
 augmentation part      122.8606556 magnetization 

 Broyden mixing:
  rms(total) = 0.17874E-01    rms(broyden)= 0.17771E-01
  rms(prec ) = 0.18250E-01
  weight for this iteration     100.00

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      3158.96111844
  Ewald energy   TEWEN  =    -49542.84880408
  -Hartree energ DENC   =    -17288.94539071
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      3631.59081785
  PAW double counting   =    101758.31551289  -101754.57057116
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -8039.81892932
  atomic energy  EATOM  =     67142.68628395
  ---------------------------------------------------
  free energy    TOTEN  =      -934.62996214 eV

  energy without entropy =     -934.62996214  energy(sigma->0) =     -934.62996214


--------------------------------------------------------------------------------------------------------




----------------------------------------- Iteration   86(   2)  ---------------------------------------


    POTLOK:  cpu time    0.03: real time    0.03
    SETDIJ:  cpu time    0.01: real time    0.01
    EDDIAG:  cpu time    0.34: real time    0.34
  RMM-DIIS:  cpu time    0.72: real time    0.73
    ORTHCH:  cpu time    0.12: real time    0.12
       DOS:  cpu time    0.00: real time    0.00
    CHARGE:  cpu time    0.05: real time    0.04
    MIXING:  cpu time    0.00: real time    0.00
    --------------------------------------------
      LOOP:  cpu time    1.27: real time    1.28

 eigenvalue-minimisations  :  4176
 total energy-change (2. order) :-0.2094298E-02  (-0.2348554E-02)
 number of electron     863.9999972 magnetization 
 augmentation part      122.8608186 magnetization 

 Broyden mixing:
  rms(total) = 0.76741E-02    rms(broyden)= 0.76445E-02
  rms(prec ) = 0.80465E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.9501
  0.9501

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      3158.96111844
  Ewald energy   TEWEN  =    -49542.84880408
  -Hartree energ DENC   =    -17288.89320531
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      3631.58744935
  PAW double counting   =    101754.83236668  -101751.08879970
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -8039.86846576
  atomic energy  EATOM  =     67142.68628395
  ---------------------------------------------------
  free energy    TOTEN  =      -934.63205644 eV

  energy without entropy =     -934.63205644  energy(sigma->0) =     -934.63205644


--------------------------------------------------------------------------------------------------------




----------------------------------------- Iteration   86(   3)  ---------------------------------------


    POTLOK:  cpu time    0.03: real time    0.03
    SETDIJ:  cpu time    0.01: real time    0.01
    EDDIAG:  cpu time    0.34: real time    0.34
  RMM-DIIS:  cpu time    0.88: real time    0.88
    ORTHCH:  cpu time    0.12: real time    0.12
       DOS:  cpu time    0.00: real time    0.00
    CHARGE:  cpu time    0.04: real time    0.04
    MIXING:  cpu time    0.00: real time    0.00
    --------------------------------------------
      LOOP:  cpu time    1.42: real time    1.43

 eigenvalue-minimisations  :  5059
 total energy-change (2. order) : 0.1437327E-03  (-0.7457120E-04)
 number of electron     863.9999972 magnetization 
 augmentation part      122.8607005 magnetization 

 Broyden mixing:
  rms(total) = 0.49137E-02    rms(broyden)= 0.49098E-02
  rms(prec ) = 0.51799E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.6787
  1.0477  2.3096

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      3158.96111844
  Ewald energy   TEWEN  =    -49542.84880408
  -Hartree energ DENC   =    -17288.90020093
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      3631.58825297
  PAW double counting   =    101753.90648557  -101750.16292756
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -8039.86212106
  atomic energy  EATOM  =     67142.68628395
  ---------------------------------------------------
  free energy    TOTEN  =      -934.63191270 eV

  energy without entropy =     -934.63191270  energy(sigma->0) =     -934.63191270


--------------------------------------------------------------------------------------------------------




----------------------------------------- Iteration   86(   4)  ---------------------------------------


    POTLOK:  cpu time    0.03: real time    0.03
    SETDIJ:  cpu time    0.01: real time    0.01
    EDDIAG:  cpu time    0.34: real time    0.34
  RMM-DIIS:  cpu time    0.79: real time    0.79
    ORTHCH:  cpu time    0.12: real time    0.12
       DOS:  cpu time    0.00: real time    0.00
    CHARGE:  cpu time    0.04: real time    0.05
    MIXING:  cpu time    0.00: real time    0.00
    --------------------------------------------
      LOOP:  cpu time    1.34: real time    1.35

 eigenvalue-minimisations  :  4430
 total energy-change (2. order) : 0.3793408E-04  (-0.3865677E-04)
 number of electron     863.9999972 magnetization 
 augmentation part      122.8604690 magnetization 

 Broyden mixing:
  rms(total) = 0.15912E-02    rms(broyden)= 0.15894E-02
  rms(prec ) = 0.16819E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.3321
  2.2672  0.9402  0.7888

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      3158.96111844
  Ewald energy   TEWEN  =    -49542.84880408
  -Hartree energ DENC   =    -17288.90780636
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      3631.58922457
  PAW double counting   =    101752.33369684  -101748.58931181
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -8039.85627632
  atomic energy  EATOM  =     67142.68628395
  ---------------------------------------------------
  free energy    TOTEN  =      -934.63187477 eV

  energy without entropy =     -934.63187477  energy(sigma->0) =     -934.63187477


--------------------------------------------------------------------------------------------------------




----------------------------------------- Iteration   86(   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    1.12: real time    1.12
    ORTHCH:  cpu time    0.12: real time    0.12
       DOS:  cpu time    0.00: real time    0.00
    CHARGE:  cpu time    0.04: real time    0.04
    MIXING:  cpu time    0.00: real time    0.00
    --------------------------------------------
      LOOP:  cpu time    1.66: real time    1.67

 eigenvalue-minimisations  :  6284
 total energy-change (2. order) : 0.6403410E-05  (-0.3268382E-05)
 number of electron     863.9999972 magnetization 
 augmentation part      122.8604637 magnetization 

 Broyden mixing:
  rms(total) = 0.94085E-03    rms(broyden)= 0.94073E-03
  rms(prec ) = 0.98890E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.4288
  2.2551  0.8839  1.2882  1.2882

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      3158.96111844
  Ewald energy   TEWEN  =    -49542.84880408
  -Hartree energ DENC   =    -17288.90222597
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      3631.58879496
  PAW double counting   =    101752.21792041  -101748.47324877
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -8039.86170732
  atomic energy  EATOM  =     67142.68628395
  ---------------------------------------------------
  free energy    TOTEN  =      -934.63186837 eV

  energy without entropy =     -934.63186837  energy(sigma->0) =     -934.63186837


--------------------------------------------------------------------------------------------------------




----------------------------------------- Iteration   86(   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    1.00: real time    1.00
    ORTHCH:  cpu time    0.12: real time    0.12
       DOS:  cpu time    0.00: real time    0.00
    CHARGE:  cpu time    0.05: real time    0.05
    MIXING:  cpu time    0.00: real time    0.00
    --------------------------------------------
      LOOP:  cpu time    1.54: real time    1.55

 eigenvalue-minimisations  :  5511
 total energy-change (2. order) :-0.5196052E-06  (-0.2670150E-05)
 number of electron     863.9999972 magnetization 
 augmentation part      122.8605129 magnetization 

 Broyden mixing:
  rms(total) = 0.42866E-03    rms(broyden)= 0.42803E-03
  rms(prec ) = 0.45721E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.3998
  2.4410  1.0364  1.0364  1.2427  1.2427

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      3158.96111844
  Ewald energy   TEWEN  =    -49542.84880408
  -Hartree energ DENC   =    -17288.89736759
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      3631.58837448
  PAW double counting   =    101751.91615461  -101748.17078610
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -8039.86684259
  atomic energy  EATOM  =     67142.68628395
  ---------------------------------------------------
  free energy    TOTEN  =      -934.63186889 eV

  energy without entropy =     -934.63186889  energy(sigma->0) =     -934.63186889


--------------------------------------------------------------------------------------------------------




----------------------------------------- Iteration   86(   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
    --------------------------------------------
      LOOP:  cpu time    1.35: real time    1.35

 eigenvalue-minimisations  :  4340
 total energy-change (2. order) :-0.2313755E-07  (-0.7589394E-06)
 number of electron     863.9999972 magnetization 
 augmentation part      122.8605129 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      3158.96111844
  Ewald energy   TEWEN  =    -49542.84880408
  -Hartree energ DENC   =    -17288.90065483
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      3631.58862743
  PAW double counting   =    101751.92269658  -101748.17726504
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -8039.86387136
  atomic energy  EATOM  =     67142.68628395
  ---------------------------------------------------
  free energy    TOTEN  =      -934.63186891 eV

  energy without entropy =     -934.63186891  energy(sigma->0) =     -934.63186891


--------------------------------------------------------------------------------------------------------




 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 -71.5156       2 -71.4670       3 -71.4780       4 -71.4781       5 -71.4665
       6 -71.5155       7 -71.5082       8 -71.4593       9 -71.4953      10 -71.4950
      11 -71.4585      12 -71.5078      13 -71.4991      14 -71.4607      15 -71.5068
      16 -71.5063      17 -71.4599      18 -71.4986      19 -71.4735      20 -71.4853
      21 -71.5015      22 -71.5021      23 -71.4858      24 -71.4744      25 -71.4829
      26 -71.4913      27 -71.5362      28 -71.5365      29 -71.4916      30 -71.4839
      31 -71.5030      32 -71.4828      33 -71.5131      34 -71.5133      35 -71.4828
      36 -71.5039      37 -71.7525      38 -71.7310      39 -71.6939      40 -71.6955
      41 -71.7321      42 -71.7549      43 -71.7372      44 -71.7261      45 -71.7073
      46 -71.7088      47 -71.7273      48 -71.7392      49 -71.7120      50 -71.7279
      51 -71.7063      52 -71.7077      53 -71.7291      54 -71.7140      55 -71.6994
      56 -71.6961      57 -71.6931      58 -71.6924      59 -71.6956      60 -71.6984
      61 -71.7548      62 -71.6929      63 -71.6932      64 -71.6922      65 -71.6923
      66 -71.7543      67 -71.7440      68 -71.6895      69 -71.6968      70 -71.6959
      71 -71.6887      72 -71.7435      73 -71.3109      74 -71.0885      75 -71.1482
      76 -71.1482      77 -71.0882      78 -71.3113      79 -44.6599      80 -44.5900
      81 -44.6193      82 -44.6194      83 -44.5900      84 -44.6604      85 -44.7038
      86 -44.6011      87 -44.6107      88 -44.6109      89 -44.6011      90 -44.7044
      91 -44.6226      92 -44.5836      93 -44.6287      94 -44.6288      95 -44.5834
      96 -44.6228      97 -44.7926      98 -44.9499      99 -44.8799     100 -44.9512
     101 -44.7936     102 -44.8816     103 -44.8347     104 -44.8651     105 -44.9029
     106 -44.9010     107 -44.8642     108 -44.8332     109 -86.5586     110 -86.5404
     111 -86.5356     112 -86.5355     113 -86.5403     114 -86.5585     115 -86.5824
     116 -86.5402     117 -86.5362     118 -86.5360     119 -86.5401     120 -86.5827
     121 -86.5692     122 -86.5379     123 -86.5464     124 -86.5463     125 -86.5379
     126 -86.5693     127 -35.7957     128 -35.7661     129 -36.2020     130 -36.2008
     131 -35.7667     132 -35.7953
 
 
 
 E-fermi :   2.0553     XC(G=0): -10.0062     alpha+bet :-11.5698


 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -36.0579      2.00000
      2     -36.0566      2.00000
      3     -36.0180      2.00000
      4     -36.0162      2.00000
      5     -35.9961      2.00000
      6     -35.9945      2.00000
      7     -35.9863      2.00000
      8     -35.9854      2.00000
      9     -35.9531      2.00000
     10     -35.9516      2.00000
     11     -35.9158      2.00000
     12     -35.9148      2.00000
     13     -35.8235      2.00000
     14     -35.8230      2.00000
     15     -35.7884      2.00000
     16     -35.7879      2.00000
     17     -35.7522      2.00000
     18     -35.7520      2.00000
     19     -35.7517      2.00000
     20     -35.7516      2.00000
     21     -35.7423      2.00000
     22     -35.7422      2.00000
     23     -35.7354      2.00000
     24     -35.7353      2.00000
     25     -35.7240      2.00000
     26     -35.7234      2.00000
     27     -35.7135      2.00000
     28     -35.7135      2.00000
     29     -35.7074      2.00000
     30     -35.7068      2.00000
     31     -18.3219      2.00000
     32     -18.2996      2.00000
     33     -18.2939      2.00000
     34     -18.2867      2.00000
     35     -18.2715      2.00000
     36     -18.2585      2.00000
     37     -18.2537      2.00000
     38     -18.2467      2.00000
     39     -18.2461      2.00000
     40     -18.2221      2.00000
     41     -18.2213      2.00000
     42     -18.1700      2.00000
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    260      -2.4338      2.00000
    261      -2.4247      2.00000
    262      -2.4200      2.00000
    263      -2.4147      2.00000
    264      -2.3757      2.00000
    265      -2.3736      2.00000
    266      -2.3459      2.00000
    267      -2.3438      2.00000
    268      -2.3337      2.00000
    269      -2.3271      2.00000
    270      -2.3236      2.00000
    271      -2.2795      2.00000
    272      -2.2769      2.00000
    273      -2.2061      2.00000
    274      -2.1441      2.00000
    275      -1.8735      2.00000
    276      -1.7389      2.00000
    277      -1.0649      2.00000
    278      -1.0042      2.00000
    279      -0.9959      2.00000
    280      -0.9783      2.00000
    281      -0.9775      2.00000
    282      -0.9738      2.00000
    283      -0.9514      2.00000
    284      -0.8410      2.00000
    285      -0.8404      2.00000
    286      -0.8167      2.00000
    287      -0.8004      2.00000
    288      -0.7931      2.00000
    289      -0.7769      2.00000
    290      -0.7741      2.00000
    291      -0.7504      2.00000
    292      -0.6876      2.00000
    293      -0.6768      2.00000
    294      -0.6195      2.00000
    295      -0.6127      2.00000
    296      -0.5923      2.00000
    297      -0.5818      2.00000
    298      -0.5789      2.00000
    299      -0.5631      2.00000
    300      -0.5502      2.00000
    301      -0.5459      2.00000
    302      -0.5365      2.00000
    303      -0.5250      2.00000
    304      -0.4916      2.00000
    305      -0.4846      2.00000
    306      -0.4845      2.00000
    307      -0.4726      2.00000
    308      -0.4684      2.00000
    309      -0.4579      2.00000
    310      -0.4523      2.00000
    311      -0.4306      2.00000
    312      -0.4259      2.00000
    313      -0.4144      2.00000
    314      -0.3979      2.00000
    315      -0.3957      2.00000
    316      -0.3505      2.00000
    317      -0.3455      2.00000
    318      -0.3327      2.00000
    319      -0.3196      2.00000
    320      -0.3148      2.00000
    321      -0.3071      2.00000
    322      -0.2986      2.00000
    323      -0.2829      2.00000
    324      -0.2533      2.00000
    325      -0.2491      2.00000
    326      -0.2425      2.00000
    327      -0.2073      2.00000
    328      -0.1973      2.00000
    329      -0.1959      2.00000
    330      -0.1557      2.00000
    331      -0.1030      2.00000
    332      -0.0942      2.00000
    333      -0.0495      2.00000
    334      -0.0471      2.00000
    335      -0.0438      2.00000
    336      -0.0317      2.00000
    337       0.0250      2.00000
    338       0.0466      2.00000
    339       0.0618      2.00000
    340       0.0942      2.00000
    341       0.1132      2.00000
    342       0.1150      2.00000
    343       0.1498      2.00000
    344       0.1528      2.00000
    345       0.1636      2.00000
    346       0.1639      2.00000
    347       0.1723      2.00000
    348       0.1863      2.00000
    349       0.2067      2.00000
    350       0.2187      2.00000
    351       0.2280      2.00000
    352       0.2347      2.00000
    353       0.2716      2.00000
    354       0.3127      2.00000
    355       0.3130      2.00000
    356       0.3362      2.00000
    357       0.3378      2.00000
    358       0.4198      2.00000
    359       0.4349      2.00000
    360       0.4529      2.00000
    361       0.4761      2.00000
    362       0.4937      2.00000
    363       0.5063      2.00000
    364       0.5091      2.00000
    365       0.5182      2.00000
    366       0.5641      2.00000
    367       0.8313      2.00000
    368       0.8761      2.00000
    369       0.9177      2.00000
    370       0.9280      2.00000
    371       0.9410      2.00000
    372       0.9588      2.00000
    373       0.9910      2.00000
    374       1.0359      2.00000
    375       1.0655      2.00000
    376       1.0682      2.00000
    377       1.0928      2.00000
    378       1.1034      2.00000
    379       1.1417      2.00000
    380       1.1487      2.00000
    381       1.1519      2.00000
    382       1.1696      2.00000
    383       1.1783      2.00000
    384       1.1822      2.00000
    385       1.1864      2.00000
    386       1.2123      2.00000
    387       1.2256      2.00000
    388       1.2304      2.00000
    389       1.2434      2.00000
    390       1.2440      2.00000
    391       1.2581      2.00000
    392       1.2717      2.00000
    393       1.2944      2.00000
    394       1.2970      2.00000
    395       1.3082      2.00000
    396       1.3182      2.00000
    397       1.3343      2.00000
    398       1.3458      2.00000
    399       1.3497      2.00000
    400       1.3650      2.00000
    401       1.3773      2.00000
    402       1.3900      2.00000
    403       1.4066      2.00000
    404       1.4104      2.00000
    405       1.4356      2.00000
    406       1.4424      2.00000
    407       1.4714      2.00000
    408       1.4736      2.00000
    409       1.4823      2.00000
    410       1.4831      2.00000
    411       1.5078      2.00000
    412       1.5171      2.00000
    413       1.5470      2.00000
    414       1.5503      2.00000
    415       1.5554      2.00000
    416       1.5670      2.00000
    417       1.5704      2.00000
    418       1.5818      2.00000
    419       1.5975      2.00000
    420       1.6006      2.00000
    421       1.6127      2.00000
    422       1.6322      2.00000
    423       1.6375      2.00000
    424       1.6584      2.00000
    425       1.6699      2.00000
    426       1.7400      2.00000
    427       1.7662      2.00000
    428       1.7820      2.00000
    429       1.7943      2.00000
    430       1.8024      2.00000
    431       1.8101      2.00000
    432       1.8172      2.00000
    433       7.6553      0.00000
    434       8.1108      0.00000
    435       8.1532      0.00000
    436       8.1834      0.00000
    437       8.1921      0.00000
    438       8.4244      0.00000
    439       8.4390      0.00000
    440       8.4481      0.00000
    441       8.4667      0.00000
    442       8.4807      0.00000
    443       8.5188      0.00000
    444       8.5523      0.00000
    445       8.5526      0.00000
    446       8.6050      0.00000
    447       8.6324      0.00000
    448       8.6525      0.00000
    449       8.6623      0.00000
    450       8.7615      0.00000
    451       8.7726      0.00000
    452       8.7873      0.00000
    453       8.8261      0.00000
    454       8.8486      0.00000
    455       8.8666      0.00000
    456       8.8674      0.00000
    457       8.8928      0.00000
    458       8.9051      0.00000
    459       8.9210      0.00000
    460       8.9294      0.00000
    461       8.9411      0.00000
    462       8.9753      0.00000
    463       8.9791      0.00000
    464       8.9896      0.00000
    465       9.0285      0.00000
    466       9.0741      0.00000
    467       9.0759      0.00000
    468       9.0898      0.00000
    469       9.1292      0.00000
    470       9.1468      0.00000
    471       9.1475      0.00000
    472       9.1594      0.00000
    473       9.1609      0.00000
    474       9.1755      0.00000
    475       9.2165      0.00000
    476       9.2252      0.00000
    477       9.2325      0.00000
    478       9.2452      0.00000
    479       9.2609      0.00000
    480       9.2793      0.00000
    481       9.3046      0.00000
    482       9.3233      0.00000
    483       9.3265      0.00000
    484       9.3458      0.00000
    485       9.3538      0.00000
    486       9.3547      0.00000
    487       9.3670      0.00000
    488       9.3755      0.00000
    489       9.3888      0.00000
    490       9.4051      0.00000
    491       9.4101      0.00000
    492       9.4147      0.00000
    493       9.4348      0.00000
    494       9.4382      0.00000
    495       9.4437      0.00000
    496       9.4453      0.00000
    497       9.4581      0.00000
    498       9.4655      0.00000
    499       9.4783      0.00000
    500       9.4860      0.00000
    501       9.4911      0.00000
    502       9.5007      0.00000
    503       9.5170      0.00000
    504       9.5493      0.00000
    505       9.5558      0.00000
    506       9.5790      0.00000
    507       9.5840      0.00000
    508       9.6136      0.00000
    509       9.6418      0.00000
    510       9.6505      0.00000
    511       9.6730      0.00000
    512       9.6902      0.00000
    513       9.7071      0.00000
    514       9.7128      0.00000
    515       9.7356      0.00000
    516       9.7511      0.00000
    517       9.7628      0.00000
    518       9.7849      0.00000
    519       9.8081      0.00000
    520       9.8374      0.00000
    521       9.8421      0.00000
    522       9.8693      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
 12.378 -15.076   0.024  -0.065  -0.044  -0.030   0.081   0.055
-15.076  18.383  -0.030   0.082   0.056   0.038  -0.104  -0.070
  0.024  -0.030  -8.569   0.026   0.021  10.311  -0.034  -0.027
 -0.065   0.082   0.026  -8.644  -0.054  -0.034  10.411   0.073
 -0.044   0.056   0.021  -0.054  -8.602  -0.027   0.073  10.355
 -0.030   0.038  10.311  -0.034  -0.027 -12.258   0.046   0.037
  0.081  -0.104  -0.034  10.411   0.073   0.046 -12.392  -0.098
  0.055  -0.070  -0.027   0.073  10.355   0.037  -0.098 -12.318
 total augmentation occupancy for first ion, spin component:           1
  2.916   0.521  -0.089   0.245   0.169  -0.038   0.108   0.074
  0.521   0.138  -0.084   0.229   0.157  -0.021   0.060   0.041
 -0.089  -0.084   2.209  -0.037  -0.044   0.262  -0.036  -0.032
  0.245   0.229  -0.037   2.372   0.112  -0.036   0.374   0.081
  0.169   0.157  -0.044   0.112   2.263  -0.031   0.081   0.308
 -0.038  -0.021   0.262  -0.036  -0.031   0.035  -0.011  -0.009
  0.108   0.060  -0.036   0.374   0.081  -0.011   0.069   0.024
  0.074   0.041  -0.032   0.081   0.308  -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    0.44: real time    0.44
    STRESS:  cpu time    1.33: real time    1.33
    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  3158.96112  3158.96112  3158.96112
  Ewald  -16826.46380-16857.80759-15859.04624    17.60026    37.79123   -47.84731
  Hartree  5625.20380  5607.10616  6056.58971     8.94666    21.29787    -9.43980
  E(xc)   -4053.13165 -4053.27250 -4048.55072     0.06058     0.02741    -0.27711
  Local   -2059.80130 -2016.35840 -3380.27190   -25.67526   -59.04887    40.15487
  n-local -2180.16235 -2180.98278 -2195.70089    -0.16221     0.48732     0.80297
  augment  1163.89974  1164.39194  1164.17130    -0.00315    -0.04767     1.00367
  Kinetic 15124.61016 15134.05334 15058.13353    -0.23691    -0.71072    15.54698
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total     -46.88428   -43.90871   -45.71409     0.52997    -0.20345    -0.05574
  in kB     -45.84687   -42.93715   -44.70258     0.51824    -0.19894    -0.05451
  external pressure =      -44.50 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
 -----------------------------------------------------------------------------------------------
   0.859E+02 -.104E+01 0.100E+03   -.104E+03 0.108E+02 -.127E+03   0.179E+02 -.977E+01 0.264E+02   -.686E-03 -.183E-03 0.251E-03
   0.845E+02 -.231E+01 0.912E+02   -.100E+03 0.135E+02 -.119E+03   0.157E+02 -.112E+02 0.275E+02   -.128E-02 -.308E-03 0.700E-03
   0.937E+02 0.555E+01 0.112E+03   -.112E+03 0.326E+01 -.139E+03   0.183E+02 -.881E+01 0.268E+02   -.126E-02 -.114E-02 0.122E-02
   -.937E+02 -.554E+01 -.112E+03   0.112E+03 -.328E+01 0.139E+03   -.183E+02 0.882E+01 -.268E+02   0.128E-02 0.117E-02 -.112E-02
   -.845E+02 0.232E+01 -.911E+02   0.100E+03 -.135E+02 0.119E+03   -.157E+02 0.112E+02 -.275E+02   0.132E-02 0.293E-03 -.615E-03
   -.859E+02 0.104E+01 -.100E+03   0.104E+03 -.108E+02 0.127E+03   -.179E+02 0.977E+01 -.264E+02   0.755E-03 0.178E-03 -.232E-03
   -.438E+02 0.735E+02 0.998E+02   0.432E+02 -.925E+02 -.128E+03   0.612E+00 0.190E+02 0.278E+02   -.638E-03 0.109E-02 -.309E-03
   -.402E+02 0.733E+02 0.929E+02   0.384E+02 -.921E+02 -.121E+03   0.179E+01 0.188E+02 0.279E+02   -.471E-03 0.115E-02 -.234E-03
   -.509E+02 0.772E+02 0.112E+03   0.515E+02 -.968E+02 -.139E+03   -.684E+00 0.196E+02 0.271E+02   -.124E-02 0.930E-03 -.342E-03
   0.509E+02 -.772E+02 -.112E+03   -.516E+02 0.968E+02 0.139E+03   0.678E+00 -.196E+02 -.271E+02   0.123E-02 -.916E-03 0.436E-03
   0.402E+02 -.733E+02 -.928E+02   -.384E+02 0.921E+02 0.121E+03   -.179E+01 -.188E+02 -.279E+02   0.459E-03 -.113E-02 0.317E-03
   0.438E+02 -.735E+02 -.999E+02   -.432E+02 0.925E+02 0.128E+03   -.617E+00 -.190E+02 -.278E+02   0.643E-03 -.106E-02 0.281E-03
   -.425E+02 -.772E+02 0.990E+02   0.599E+02 0.864E+02 -.126E+03   -.174E+02 -.912E+01 0.275E+02   -.480E-04 -.119E-02 -.550E-03
   -.434E+02 -.720E+02 0.928E+02   0.608E+02 0.797E+02 -.121E+03   -.174E+02 -.770E+01 0.278E+02   0.330E-03 -.361E-03 -.471E-03
   -.420E+02 -.843E+02 0.112E+03   0.590E+02 0.947E+02 -.139E+03   -.170E+02 -.103E+02 0.270E+02   0.318E-03 -.961E-04 -.155E-03
   0.420E+02 0.843E+02 -.112E+03   -.590E+02 -.947E+02 0.139E+03   0.170E+02 0.103E+02 -.270E+02   -.335E-03 0.579E-04 0.260E-03
   0.434E+02 0.720E+02 -.928E+02   -.608E+02 -.797E+02 0.121E+03   0.174E+02 0.769E+01 -.278E+02   -.359E-03 0.365E-03 0.543E-03
   0.425E+02 0.772E+02 -.990E+02   -.599E+02 -.864E+02 0.127E+03   0.174E+02 0.911E+01 -.275E+02   0.223E-04 0.116E-02 0.594E-03
   -.856E+02 -.172E+01 0.966E+02   0.101E+03 -.888E+01 -.124E+03   -.157E+02 0.106E+02 0.276E+02   -.970E-03 -.113E-02 -.135E-02
   -.103E+03 -.843E+01 0.106E+03   0.121E+03 -.543E+00 -.133E+03   -.180E+02 0.898E+01 0.267E+02   -.214E-02 -.179E-02 -.141E-02
   -.884E+02 -.440E+01 0.107E+03   0.104E+03 -.598E+01 -.134E+03   -.157E+02 0.104E+02 0.275E+02   0.186E-03 -.102E-03 0.112E-03
   0.884E+02 0.441E+01 -.107E+03   -.104E+03 0.597E+01 0.134E+03   0.157E+02 -.104E+02 -.275E+02   -.153E-03 0.444E-04 -.167E-03
   0.103E+03 0.845E+01 -.106E+03   -.121E+03 0.526E+00 0.133E+03   0.180E+02 -.897E+01 -.267E+02   0.217E-02 0.185E-02 0.125E-02
   0.856E+02 0.172E+01 -.967E+02   -.101E+03 0.888E+01 0.124E+03   0.157E+02 -.106E+02 -.276E+02   0.988E-03 0.112E-02 0.134E-02
   0.443E+02 -.773E+02 0.910E+02   -.432E+02 0.972E+02 -.118E+03   -.111E+01 -.198E+02 0.268E+02   -.689E-03 0.104E-02 -.205E-04
   0.592E+02 -.879E+02 0.105E+03   -.606E+02 0.108E+03 -.132E+03   0.141E+01 -.204E+02 0.265E+02   -.163E-02 0.873E-03 0.526E-03
   0.473E+02 -.799E+02 0.108E+03   -.483E+02 0.100E+03 -.135E+03   0.970E+00 -.203E+02 0.268E+02   -.119E-02 0.120E-02 0.104E-02
   -.473E+02 0.799E+02 -.108E+03   0.483E+02 -.100E+03 0.135E+03   -.976E+00 0.203E+02 -.268E+02   0.120E-02 -.120E-02 -.102E-02
   -.592E+02 0.879E+02 -.105E+03   0.606E+02 -.108E+03 0.132E+03   -.142E+01 0.204E+02 -.265E+02   0.159E-02 -.861E-03 -.668E-03
   -.443E+02 0.774E+02 -.911E+02   0.432E+02 -.972E+02 0.118E+03   0.110E+01 0.198E+02 -.268E+02   0.670E-03 -.101E-02 0.157E-04
   0.433E+02 0.758E+02 0.896E+02   -.608E+02 -.848E+02 -.116E+03   0.175E+02 0.900E+01 0.268E+02   0.231E-03 -.468E-03 -.546E-03
   0.453E+02 0.943E+02 0.106E+03   -.621E+02 -.106E+03 -.132E+03   0.167E+02 0.116E+02 0.265E+02   0.637E-03 -.958E-03 0.416E-03
   0.406E+02 0.814E+02 0.108E+03   -.571E+02 -.924E+02 -.135E+03   0.165E+02 0.110E+02 0.270E+02   0.422E-03 -.117E-03 0.310E-03
   -.406E+02 -.814E+02 -.108E+03   0.571E+02 0.924E+02 0.135E+03   -.165E+02 -.110E+02 -.270E+02   -.441E-03 0.868E-04 -.350E-03
   -.453E+02 -.943E+02 -.106E+03   0.620E+02 0.106E+03 0.132E+03   -.167E+02 -.116E+02 -.265E+02   -.599E-03 0.932E-03 -.524E-03
   -.434E+02 -.758E+02 -.896E+02   0.608E+02 0.848E+02 0.116E+03   -.175E+02 -.901E+01 -.268E+02   -.271E-03 0.441E-03 0.545E-03
   -.606E+02 -.286E+02 -.642E+01   0.860E+02 0.485E+02 0.679E+01   -.254E+02 -.199E+02 -.355E+00   -.124E-03 0.470E-03 -.242E-03
   -.644E+02 -.213E+02 -.929E+01   0.901E+02 0.402E+02 0.913E+01   -.257E+02 -.189E+02 0.167E+00   0.594E-04 0.320E-03 -.403E-04
   -.645E+02 -.279E+02 0.373E+01   0.904E+02 0.475E+02 -.309E+01   -.259E+02 -.196E+02 -.646E+00   0.958E-04 -.927E-04 0.253E-03
   0.645E+02 0.279E+02 -.373E+01   -.905E+02 -.475E+02 0.309E+01   0.259E+02 0.196E+02 0.649E+00   0.655E-04 0.226E-03 -.167E-03
   0.644E+02 0.214E+02 0.929E+01   -.901E+02 -.402E+02 -.913E+01   0.257E+02 0.189E+02 -.166E+00   0.168E-04 -.268E-03 -.230E-04
   0.606E+02 0.287E+02 0.643E+01   -.860E+02 -.486E+02 -.679E+01   0.254E+02 0.199E+02 0.356E+00   0.342E-03 -.305E-03 0.226E-03
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 -----------------------------------------------------------------------------------------------
   0.204E-01 0.615E-02 0.509E-02   0.196E-12 0.470E-12 0.554E-12   -.196E-01 -.633E-02 -.436E-02   0.892E-05 0.659E-05 0.319E-04
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      2.80622      0.68428      0.50876         0.005362     -0.002953     -0.001623
      2.93738      0.74361      7.36631         0.005913     -0.007746      0.002238
      2.79511      0.65728     14.33390        -0.004768      0.000323     -0.005195
      1.98231      7.61509      6.40082         0.004567      0.001212      0.003572
      1.84015      7.52878     13.36826        -0.007881      0.009330     -0.004606
      1.97154      7.58814     20.22567        -0.006051      0.004635      0.000364
      7.49403      2.16541      0.45237        -0.000730     -0.013325     -0.010468
      7.43664      2.18968      7.36156         0.001405     -0.009081     -0.001791
      7.54180      2.13794     14.30477        -0.008098      0.004607     -0.002304
     -2.76416      6.13448      6.42973         0.006772     -0.004995      0.003025
     -2.65919      6.08276     13.37304        -0.002087      0.007406     -0.000191
     -2.71653      6.10709     20.28219         0.000324      0.011258      0.008650
      3.95507      5.39564      0.44521         0.002235     -0.001699     -0.008148
      3.95111      5.34296      7.35461         0.005453      0.001421     -0.009975
      3.94698      5.44693     14.29321         0.004409     -0.000619     -0.007670
      0.83055      2.82549      6.44135        -0.002943      0.000453      0.006526
      0.82635      2.92947     13.37999        -0.003416     -0.001196      0.007619
      0.82247      2.87674     20.28936        -0.001293      0.001307      0.007078
      1.85147      7.54364      3.89878        -0.003811      0.003728      0.004377
      1.95824      7.60436     10.87129        -0.003669     -0.002961     -0.003923
      1.84644      7.54269     17.72450         0.010206     -0.012199     -0.007501
      2.93090      0.72958      3.00989        -0.010036      0.013773      0.008946
      2.81922      0.66807      9.86330         0.003837      0.003192      0.003306
      2.92619      0.72883     16.83583         0.002989     -0.001622     -0.000624
     -2.69302      6.12865      3.93078        -0.005853      0.003242     -0.001737
     -2.79943      6.18333     10.87568        -0.000714      0.001605      0.005958
     -2.78705      6.18820     17.77904        -0.003270     -0.008516     -0.000062
      7.56455      2.08432      2.95553         0.002083      0.007191      0.001381
      7.57680      2.08916      9.85895         0.000727     -0.002403     -0.006154
      7.47080      2.14375     16.80370         0.004480     -0.005319      0.004210
      0.82943      2.88252      3.94116         0.008770      0.002330      0.002809
      0.83180      2.74106     10.88560         0.001152     -0.001110      0.000562
      0.83746      2.77259     17.78765         0.003972      0.006255      0.002062
      3.94008      5.49977      2.94691        -0.001647     -0.006201     -0.000019
      3.94570      5.53124      9.84901        -0.000913      0.000730     -0.001109
      3.94810      5.38983     16.79335        -0.006284     -0.002485     -0.000436
     -0.85309      4.03380      1.74029        -0.003899      0.000323      0.009017
     -0.83995      4.02449      8.63692        -0.002950     -0.006092      0.007593
     -0.84846      4.03750     15.57747         0.001835     -0.001511     -0.001419
      5.62616      4.23499      5.15700        -0.007952     -0.003668      0.001615
      5.61748      4.24795     12.09762        -0.000748      0.002603     -0.007297
      5.63070      4.23874     18.99425        -0.002656     -0.006569     -0.009022
      1.70727      5.51069      1.69620        -0.000772     -0.009443     -0.003524
      1.71187      5.54069      8.61223         0.009767     -0.003021     -0.006686
      1.70837      5.50979     15.54117        -0.004842     -0.008031      0.001882
      3.06914      2.76265      5.19341         0.010872      0.005419     -0.002271
      3.06559      2.73185     12.12238        -0.005188      0.001348      0.006571
      3.07019      2.76188     19.03845         0.009682      0.006542      0.002777
     -0.87754      6.98739      1.73859        -0.001461     -0.001877     -0.011645
     -0.87290      6.98660      8.62078         0.002455      0.006548     -0.001650
     -0.85691      6.99461     15.56678        -0.000040     -0.001218      0.003637
      5.63439      1.27777      5.16780        -0.000433      0.007160     -0.003313
      5.65049      1.28581     12.11372        -0.004049     -0.000754      0.002388
      5.65527      1.28494     18.99590        -0.000159      0.011571      0.011466
      5.02778      1.01485      1.66480        -0.005666     -0.004665     -0.004719
      5.03605      1.01731      8.70408         0.009261      0.002334     -0.004992
      5.01182      1.04055     15.48855        -0.012684     -0.010294      0.000290
     -0.23423      7.23191      5.24586         0.012383      0.011142      0.000667
     -0.25863      7.25518     12.03045        -0.007247     -0.000191      0.005468
     -0.25022      7.25761     19.06984         0.007561      0.007379      0.004867
      6.14663      3.80729      1.78279        -0.006683      0.004444      0.004731
      6.15290      3.84638      8.72768        -0.003668     -0.002919      0.009067
      6.14526      3.84288     15.53249        -0.002437      0.003262     -0.009258
     -1.36757      4.42947      5.20213        -0.001879     -0.002065      0.009163
     -1.37540      4.42613     12.00691         0.002467      0.002300     -0.009675
     -1.36900      4.46522     18.95167         0.000999     -0.003198     -0.003882
      3.17635      3.41002      1.75910        -0.010170      0.001632     -0.001052
      3.14365      3.41136      8.72570         0.001366     -0.000027     -0.000196
      3.15255      3.39075     15.51668         0.000579      0.003814      0.001886
      1.62505      4.88165      5.21778         0.000007     -0.006235     -0.001429
      1.63369      4.86114     12.00883        -0.000499     -0.003937      0.000133
      1.60105      4.86241     18.97548         0.011650     -0.004146      0.000902
      0.05126      0.00399      1.60418         0.001420     -0.001786      0.010687
      0.00484      0.00173      8.26596        -0.004384      0.002046      0.002351
     -4.79171      8.26820     15.79671        -0.000824      0.003457     -0.000543
      0.01714      0.00415      4.93787         0.000667     -0.003209      0.001587
     -4.77954      8.27069     12.46867         0.004269     -0.002026     -0.000937
     -0.05009     -0.00402     19.13047        -0.000930      0.001740     -0.011547
      1.20630      2.13534      1.77867        -0.007525      0.004736      0.010483
      1.18723      2.04343      8.65299         0.005973     -0.003419      0.005080
      1.18446      2.07215     15.55267        -0.001800     -0.003110     -0.006161
      3.59304      6.20031      5.18194         0.000985      0.003571      0.005512
      3.59028      6.22899     12.08158        -0.006860      0.003846     -0.005304
      3.57122      6.13678     18.95580         0.006560     -0.003963     -0.010486
      7.18648     -0.00890      1.72159         0.002529      0.000391     -0.008673
      7.19578      0.00124      8.64177        -0.000914     -0.002815     -0.003301
      7.14217      0.00293     15.53209        -0.004944      0.004441      0.008294
      2.41150     -0.00288      5.20240         0.004848     -0.005753     -0.008339
     -2.41833      8.27120     12.09281         0.000577      0.002036      0.003920
      2.36696      0.00892     19.01305        -0.002636     -0.001741      0.009089
     -3.55926      6.15255      1.76251        -0.003929     -0.000912      0.010783
      5.95413      6.22465      8.64619         0.005329      0.004122      0.002860
     -3.58211      6.20535     15.54116         0.005356      0.001776     -0.010751
     -1.19250      2.06711      5.19338        -0.004183     -0.001579      0.010607
     -1.17664      2.04779     12.08841        -0.004810     -0.003718     -0.003059
     -1.21540      2.12006     18.97201         0.005075      0.001117     -0.010448
     -0.00990      5.49167      6.92666         0.002400      0.009075      0.003246
     -0.00678      5.50428     13.81234        -0.001314      0.002319     -0.004157
     -0.02553      5.49630      0.00890        -0.001513      0.000397      0.005827
      4.78433      2.76820      6.92220         0.001339     -0.002461      0.004508
      4.78747      2.78079     13.80791        -0.002325     -0.009101     -0.003590
      4.80310      2.77616     20.72560         0.001396     -0.000571     -0.004779
      4.75585      2.70910      3.47193        -0.003656     -0.006594      0.010791
      4.77249      2.74523     10.40386        -0.005711     -0.005907      0.001124
      4.76509      2.73740     17.27585        -0.001610      0.003067     -0.011302
      0.01242      5.53500      3.45867         0.001455     -0.003155      0.010937
      0.00498      5.52727     10.33072         0.005739      0.005927     -0.001479
      0.02167      5.56339     17.26261         0.003844      0.006885     -0.011063
      3.66711      0.24721      1.72739         0.007834     -0.003090      0.008209
      3.67790      0.24854      8.63802        -0.016566     -0.005757      0.005654
      3.66383      0.25079     15.55451         0.014700      0.008034     -0.004446
      1.11371      8.02176      5.18014        -0.012530     -0.017552      0.001165
      1.09957      8.02401     12.09653         0.017742     -0.003762     -0.004101
      1.11049      8.02535     19.00711        -0.007497     -0.010688     -0.008251
      7.50852      3.04163      1.73379         0.003924     -0.001954     -0.001702
      7.49916      3.05771      8.64721         0.008640      0.012543     -0.011554
      7.49926      3.06351     15.55205         0.001215     -0.002551      0.034307
     -2.72172      5.20882      5.18251         0.010223      0.009079     -0.037338
     -2.72177      5.21466     12.08734        -0.002241     -0.006417      0.013711
     -2.73111      5.23077     19.00077         0.008671      0.010135      0.001541
      3.16110      4.97259      1.71095         0.003925      0.023509      0.000451
      3.15518      4.97100      8.63489        -0.019321     -0.002295      0.009418
      3.15262      4.95269     15.53342         0.001107      0.003304      0.002993
      1.62504      3.31965      5.20111        -0.011391      0.001131     -0.004137
      1.62236      3.30137     12.09964         0.012172      0.007981     -0.006121
      1.61654      3.29978     19.02364        -0.016350     -0.018454     -0.001003
      0.05220      0.00738      3.95847         0.001547      0.000294     -0.000960
     -4.78128      8.26991     13.44676        -0.003043      0.001056      0.000553
      9.10415     -0.03659     20.02312        -0.004537      0.000247      0.009332
      0.44766      0.03636      0.71082         0.004238     -0.000084     -0.008802
      0.00653      0.00252      7.28790         0.003194     -0.000994     -0.002081
     -4.82696      8.26504     16.77612        -0.001542     -0.000366      0.000160
 -----------------------------------------------------------------------------------
    total drift:                                0.000804     -0.000172      0.000764


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -934.63186891 eV

  energy  without entropy=     -934.63186891  energy(sigma->0) =     -934.63186891
 
 d Force = 0.7732224E-04[-0.667E-04, 0.221E-03]  d Energy = 0.8801960E-04-0.107E-04
 d Force = 0.2937212E+00[ 0.296E+00, 0.291E+00]  d Ewald  = 0.2937195E+00 0.175E-05


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.04: real time    0.04


--------------------------------------------------------------------------------------------------------


 stress matrix after NEB project (eV)
    -46.88428      0.52997     -0.05574
      0.52997    -43.90871     -0.20345
     -0.05574     -0.20345    -45.71409
  FORCES: max atom, RMS     0.039763    0.011515
  FORCE total and by dimension    0.132297    0.037338
  Stress total and by dimension   78.845036   46.884281


--------------------------------------------------------------------------------------------------------


    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   :      61330.65 KBytes
  max/ min on nodes  :       5749.09       4788.15

    ORTHCH:  cpu time    0.24: real time    0.24
     LOOP+:  cpu time   12.66: real time   12.73


----------------------------------------- Iteration   87(   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    1.79
       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    1.87: real time    1.88

 eigenvalue-minimisations  :  4320
 total energy-change (2. order) : 0.9423784E-04  (-0.4784223E-02)
 number of electron     863.9999973 magnetization 
 augmentation part      122.8605456 magnetization 

 Broyden mixing:
  rms(total) = 0.41246E-02    rms(broyden)= 0.41009E-02
  rms(prec ) = 0.42103E-02
  weight for this iteration     100.00

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      3158.96111844
  Ewald energy   TEWEN  =    -49542.78034769
  -Hartree energ DENC   =    -17288.95538999
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      3631.58916941
  PAW double counting   =    101751.86048050  -101748.11465188
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -8039.87843739
  atomic energy  EATOM  =     67142.68628395
  ---------------------------------------------------
  free energy    TOTEN  =      -934.63177465 eV

  energy without entropy =     -934.63177465  energy(sigma->0) =     -934.63177465


--------------------------------------------------------------------------------------------------------




----------------------------------------- Iteration   87(   2)  ---------------------------------------


    POTLOK:  cpu time    0.03: real time    0.03
    SETDIJ:  cpu time    0.01: real time    0.01
    EDDIAG:  cpu time    0.34: real time    0.34
  RMM-DIIS:  cpu time    0.72: real time    0.73
    ORTHCH:  cpu time    0.12: real time    0.12
       DOS:  cpu time    0.00: real time    0.00
    CHARGE:  cpu time    0.05: real time    0.04
    MIXING:  cpu time    0.00: real time    0.00
    --------------------------------------------
      LOOP:  cpu time    1.27: real time    1.28

 eigenvalue-minimisations  :  4176
 total energy-change (2. order) :-0.1089795E-03  (-0.1222456E-03)
 number of electron     863.9999973 magnetization 
 augmentation part      122.8605058 magnetization 

 Broyden mixing:
  rms(total) = 0.17698E-02    rms(broyden)= 0.17630E-02
  rms(prec ) = 0.18549E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.9547
  0.9547

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      3158.96111844
  Ewald energy   TEWEN  =    -49542.78034769
  -Hartree energ DENC   =    -17288.96229069
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      3631.58960826
  PAW double counting   =    101752.81882866  -101749.07294451
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -8039.87214004
  atomic energy  EATOM  =     67142.68628395
  ---------------------------------------------------
  free energy    TOTEN  =      -934.63188363 eV

  energy without entropy =     -934.63188363  energy(sigma->0) =     -934.63188363


--------------------------------------------------------------------------------------------------------




----------------------------------------- Iteration   87(   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    0.84: 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    0.05: real time    0.05
    MIXING:  cpu time    0.00: real time    0.00
    --------------------------------------------
      LOOP:  cpu time    1.39: real time    1.40

 eigenvalue-minimisations  :  4785
 total energy-change (2. order) : 0.6539296E-05  (-0.3652746E-05)
 number of electron     863.9999973 magnetization 
 augmentation part      122.8605016 magnetization 

 Broyden mixing:
  rms(total) = 0.11230E-02    rms(broyden)= 0.11221E-02
  rms(prec ) = 0.11830E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.6725
  1.0483  2.2967

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      3158.96111844
  Ewald energy   TEWEN  =    -49542.78034769
  -Hartree energ DENC   =    -17288.96446437
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      3631.58968522
  PAW double counting   =    101753.00279613  -101749.25690084
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -8039.87004793
  atomic energy  EATOM  =     67142.68628395
  ---------------------------------------------------
  free energy    TOTEN  =      -934.63187709 eV

  energy without entropy =     -934.63187709  energy(sigma->0) =     -934.63187709


--------------------------------------------------------------------------------------------------------




----------------------------------------- Iteration   87(   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    0.65: 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    0.05: real time    0.05
    MIXING:  cpu time    0.00: real time    0.00
    --------------------------------------------
      LOOP:  cpu time    1.20: real time    1.20

 eigenvalue-minimisations  :  3707
 total energy-change (2. order) : 0.2078537E-05  (-0.1861545E-05)
 number of electron     863.9999973 magnetization 
 augmentation part      122.8605126 magnetization 

 Broyden mixing:
  rms(total) = 0.34531E-03    rms(broyden)= 0.34489E-03
  rms(prec ) = 0.36443E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.3413
  2.2583  0.8828  0.8828

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      3158.96111844
  Ewald energy   TEWEN  =    -49542.78034769
  -Hartree energ DENC   =    -17288.96661675
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      3631.58972962
  PAW double counting   =    101753.29286648  -101749.54689752
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -8039.86801154
  atomic energy  EATOM  =     67142.68628395
  ---------------------------------------------------
  free energy    TOTEN  =      -934.63187501 eV

  energy without entropy =     -934.63187501  energy(sigma->0) =     -934.63187501


--------------------------------------------------------------------------------------------------------




----------------------------------------- Iteration   87(   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    0.45: 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  :  2455
 total energy-change (2. order) : 0.4113099E-06  (-0.7298780E-07)
 number of electron     863.9999973 magnetization 
 augmentation part      122.8605126 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      3158.96111844
  Ewald energy   TEWEN  =    -49542.78034769
  -Hartree energ DENC   =    -17288.96677291
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      3631.58974838
  PAW double counting   =    101753.31753574  -101749.57156641
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -8039.86787410
  atomic energy  EATOM  =     67142.68628395
  ---------------------------------------------------
  free energy    TOTEN  =      -934.63187460 eV

  energy without entropy =     -934.63187460  energy(sigma->0) =     -934.63187460


--------------------------------------------------------------------------------------------------------




 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 -71.5150       2 -71.4669       3 -71.4781       4 -71.4781       5 -71.4665
       6 -71.5150       7 -71.5077       8 -71.4593       9 -71.4944      10 -71.4942
      11 -71.4587      12 -71.5075      13 -71.4985      14 -71.4605      15 -71.5070
      16 -71.5066      17 -71.4600      18 -71.4983      19 -71.4742      20 -71.4859
      21 -71.5019      22 -71.5023      23 -71.4862      24 -71.4749      25 -71.4838
      26 -71.4913      27 -71.5362      28 -71.5363      29 -71.4915      30 -71.4846
      31 -71.5034      32 -71.4828      33 -71.5128      34 -71.5129      35 -71.4827
      36 -71.5041      37 -71.7528      38 -71.7319      39 -71.6938      40 -71.6949
      41 -71.7327      42 -71.7545      43 -71.7371      44 -71.7272      45 -71.7074
      46 -71.7084      47 -71.7280      48 -71.7385      49 -71.7122      50 -71.7279
      51 -71.7064      52 -71.7073      53 -71.7287      54 -71.7135      55 -71.6994
      56 -71.6961      57 -71.6935      58 -71.6929      59 -71.6958      60 -71.6986
      61 -71.7546      62 -71.6926      63 -71.6931      64 -71.6924      65 -71.6922
      66 -71.7544      67 -71.7434      68 -71.6896      69 -71.6967      70 -71.6961
      71 -71.6890      72 -71.7432      73 -71.3106      74 -71.0885      75 -71.1482
      76 -71.1482      77 -71.0883      78 -71.3111      79 -44.6595      80 -44.5902
      81 -44.6194      82 -44.6194      83 -44.5902      84 -44.6600      85 -44.7041
      86 -44.6011      87 -44.6109      88 -44.6110      89 -44.6012      90 -44.7046
      91 -44.6221      92 -44.5835      93 -44.6288      94 -44.6289      95 -44.5833
      96 -44.6223      97 -44.7929      98 -44.9500      99 -44.8800     100 -44.9509
     101 -44.7936     102 -44.8812     103 -44.8344     104 -44.8652     105 -44.9029
     106 -44.9014     107 -44.8646     108 -44.8334     109 -86.5583     110 -86.5404
     111 -86.5359     112 -86.5358     113 -86.5404     114 -86.5583     115 -86.5821
     116 -86.5403     117 -86.5359     118 -86.5358     119 -86.5402     120 -86.5824
     121 -86.5687     122 -86.5381     123 -86.5465     124 -86.5464     125 -86.5381
     126 -86.5688     127 -35.7953     128 -35.7660     129 -36.2013     130 -36.2000
     131 -35.7664     132 -35.7950
 
 
 
 E-fermi :   2.0552     XC(G=0): -10.0062     alpha+bet :-11.5698


 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -36.0576      2.00000
      2     -36.0568      2.00000
      3     -36.0180      2.00000
      4     -36.0165      2.00000
      5     -35.9958      2.00000
      6     -35.9946      2.00000
      7     -35.9864      2.00000
      8     -35.9858      2.00000
      9     -35.9527      2.00000
     10     -35.9518      2.00000
     11     -35.9158      2.00000
     12     -35.9151      2.00000
     13     -35.8237      2.00000
     14     -35.8232      2.00000
     15     -35.7880      2.00000
     16     -35.7875      2.00000
     17     -35.7519      2.00000
     18     -35.7518      2.00000
     19     -35.7516      2.00000
     20     -35.7515      2.00000
     21     -35.7423      2.00000
     22     -35.7423      2.00000
     23     -35.7355      2.00000
     24     -35.7355      2.00000
     25     -35.7241      2.00000
     26     -35.7235      2.00000
     27     -35.7137      2.00000
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    245      -2.6577      2.00000
    246      -2.6475      2.00000
    247      -2.6327      2.00000
    248      -2.6189      2.00000
    249      -2.6155      2.00000
    250      -2.6092      2.00000
    251      -2.5893      2.00000
    252      -2.5793      2.00000
    253      -2.5612      2.00000
    254      -2.5345      2.00000
    255      -2.4925      2.00000
    256      -2.4763      2.00000
    257      -2.4636      2.00000
    258      -2.4530      2.00000
    259      -2.4458      2.00000
    260      -2.4338      2.00000
    261      -2.4247      2.00000
    262      -2.4200      2.00000
    263      -2.4148      2.00000
    264      -2.3756      2.00000
    265      -2.3735      2.00000
    266      -2.3460      2.00000
    267      -2.3440      2.00000
    268      -2.3337      2.00000
    269      -2.3273      2.00000
    270      -2.3235      2.00000
    271      -2.2796      2.00000
    272      -2.2768      2.00000
    273      -2.2062      2.00000
    274      -2.1439      2.00000
    275      -1.8734      2.00000
    276      -1.7386      2.00000
    277      -1.0650      2.00000
    278      -1.0043      2.00000
    279      -0.9959      2.00000
    280      -0.9783      2.00000
    281      -0.9775      2.00000
    282      -0.9738      2.00000
    283      -0.9514      2.00000
    284      -0.8410      2.00000
    285      -0.8403      2.00000
    286      -0.8167      2.00000
    287      -0.8005      2.00000
    288      -0.7934      2.00000
    289      -0.7770      2.00000
    290      -0.7741      2.00000
    291      -0.7505      2.00000
    292      -0.6874      2.00000
    293      -0.6768      2.00000
    294      -0.6194      2.00000
    295      -0.6128      2.00000
    296      -0.5924      2.00000
    297      -0.5818      2.00000
    298      -0.5789      2.00000
    299      -0.5632      2.00000
    300      -0.5502      2.00000
    301      -0.5460      2.00000
    302      -0.5366      2.00000
    303      -0.5250      2.00000
    304      -0.4916      2.00000
    305      -0.4846      2.00000
    306      -0.4844      2.00000
    307      -0.4727      2.00000
    308      -0.4684      2.00000
    309      -0.4579      2.00000
    310      -0.4524      2.00000
    311      -0.4307      2.00000
    312      -0.4258      2.00000
    313      -0.4145      2.00000
    314      -0.3980      2.00000
    315      -0.3957      2.00000
    316      -0.3505      2.00000
    317      -0.3455      2.00000
    318      -0.3327      2.00000
    319      -0.3197      2.00000
    320      -0.3149      2.00000
    321      -0.3072      2.00000
    322      -0.2985      2.00000
    323      -0.2829      2.00000
    324      -0.2533      2.00000
    325      -0.2491      2.00000
    326      -0.2426      2.00000
    327      -0.2073      2.00000
    328      -0.1971      2.00000
    329      -0.1959      2.00000
    330      -0.1557      2.00000
    331      -0.1031      2.00000
    332      -0.0942      2.00000
    333      -0.0495      2.00000
    334      -0.0471      2.00000
    335      -0.0438      2.00000
    336      -0.0318      2.00000
    337       0.0250      2.00000
    338       0.0465      2.00000
    339       0.0619      2.00000
    340       0.0942      2.00000
    341       0.1131      2.00000
    342       0.1150      2.00000
    343       0.1498      2.00000
    344       0.1528      2.00000
    345       0.1636      2.00000
    346       0.1640      2.00000
    347       0.1722      2.00000
    348       0.1863      2.00000
    349       0.2067      2.00000
    350       0.2187      2.00000
    351       0.2279      2.00000
    352       0.2347      2.00000
    353       0.2716      2.00000
    354       0.3127      2.00000
    355       0.3128      2.00000
    356       0.3363      2.00000
    357       0.3377      2.00000
    358       0.4198      2.00000
    359       0.4348      2.00000
    360       0.4530      2.00000
    361       0.4760      2.00000
    362       0.4937      2.00000
    363       0.5062      2.00000
    364       0.5091      2.00000
    365       0.5182      2.00000
    366       0.5640      2.00000
    367       0.8317      2.00000
    368       0.8763      2.00000
    369       0.9176      2.00000
    370       0.9280      2.00000
    371       0.9408      2.00000
    372       0.9589      2.00000
    373       0.9911      2.00000
    374       1.0360      2.00000
    375       1.0655      2.00000
    376       1.0682      2.00000
    377       1.0928      2.00000
    378       1.1034      2.00000
    379       1.1416      2.00000
    380       1.1488      2.00000
    381       1.1520      2.00000
    382       1.1696      2.00000
    383       1.1784      2.00000
    384       1.1821      2.00000
    385       1.1864      2.00000
    386       1.2123      2.00000
    387       1.2258      2.00000
    388       1.2305      2.00000
    389       1.2433      2.00000
    390       1.2440      2.00000
    391       1.2581      2.00000
    392       1.2717      2.00000
    393       1.2945      2.00000
    394       1.2969      2.00000
    395       1.3083      2.00000
    396       1.3182      2.00000
    397       1.3343      2.00000
    398       1.3457      2.00000
    399       1.3497      2.00000
    400       1.3651      2.00000
    401       1.3773      2.00000
    402       1.3899      2.00000
    403       1.4066      2.00000
    404       1.4105      2.00000
    405       1.4356      2.00000
    406       1.4424      2.00000
    407       1.4714      2.00000
    408       1.4737      2.00000
    409       1.4823      2.00000
    410       1.4831      2.00000
    411       1.5078      2.00000
    412       1.5171      2.00000
    413       1.5470      2.00000
    414       1.5504      2.00000
    415       1.5554      2.00000
    416       1.5670      2.00000
    417       1.5704      2.00000
    418       1.5819      2.00000
    419       1.5975      2.00000
    420       1.6008      2.00000
    421       1.6126      2.00000
    422       1.6322      2.00000
    423       1.6374      2.00000
    424       1.6585      2.00000
    425       1.6698      2.00000
    426       1.7400      2.00000
    427       1.7663      2.00000
    428       1.7820      2.00000
    429       1.7944      2.00000
    430       1.8023      2.00000
    431       1.8099      2.00000
    432       1.8173      2.00000
    433       7.6551      0.00000
    434       8.1107      0.00000
    435       8.1530      0.00000
    436       8.1833      0.00000
    437       8.1920      0.00000
    438       8.4243      0.00000
    439       8.4390      0.00000
    440       8.4481      0.00000
    441       8.4667      0.00000
    442       8.4807      0.00000
    443       8.5189      0.00000
    444       8.5523      0.00000
    445       8.5525      0.00000
    446       8.6049      0.00000
    447       8.6324      0.00000
    448       8.6525      0.00000
    449       8.6623      0.00000
    450       8.7615      0.00000
    451       8.7726      0.00000
    452       8.7875      0.00000
    453       8.8260      0.00000
    454       8.8486      0.00000
    455       8.8667      0.00000
    456       8.8676      0.00000
    457       8.8929      0.00000
    458       8.9050      0.00000
    459       8.9211      0.00000
    460       8.9294      0.00000
    461       8.9411      0.00000
    462       8.9753      0.00000
    463       8.9791      0.00000
    464       8.9895      0.00000
    465       9.0284      0.00000
    466       9.0743      0.00000
    467       9.0759      0.00000
    468       9.0899      0.00000
    469       9.1291      0.00000
    470       9.1468      0.00000
    471       9.1474      0.00000
    472       9.1595      0.00000
    473       9.1610      0.00000
    474       9.1756      0.00000
    475       9.2165      0.00000
    476       9.2254      0.00000
    477       9.2324      0.00000
    478       9.2453      0.00000
    479       9.2608      0.00000
    480       9.2792      0.00000
    481       9.3045      0.00000
    482       9.3233      0.00000
    483       9.3265      0.00000
    484       9.3458      0.00000
    485       9.3539      0.00000
    486       9.3547      0.00000
    487       9.3670      0.00000
    488       9.3756      0.00000
    489       9.3888      0.00000
    490       9.4051      0.00000
    491       9.4100      0.00000
    492       9.4146      0.00000
    493       9.4347      0.00000
    494       9.4382      0.00000
    495       9.4437      0.00000
    496       9.4452      0.00000
    497       9.4582      0.00000
    498       9.4654      0.00000
    499       9.4784      0.00000
    500       9.4861      0.00000
    501       9.4910      0.00000
    502       9.5006      0.00000
    503       9.5169      0.00000
    504       9.5493      0.00000
    505       9.5558      0.00000
    506       9.5790      0.00000
    507       9.5840      0.00000
    508       9.6136      0.00000
    509       9.6417      0.00000
    510       9.6506      0.00000
    511       9.6729      0.00000
    512       9.6903      0.00000
    513       9.7072      0.00000
    514       9.7127      0.00000
    515       9.7357      0.00000
    516       9.7512      0.00000
    517       9.7625      0.00000
    518       9.7849      0.00000
    519       9.8081      0.00000
    520       9.8373      0.00000
    521       9.8419      0.00000
    522       9.8693      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
 12.377 -15.076   0.024  -0.065  -0.044  -0.030   0.081   0.055
-15.076  18.383  -0.030   0.082   0.056   0.038  -0.104  -0.070
  0.024  -0.030  -8.569   0.026   0.021  10.311  -0.034  -0.027
 -0.065   0.082   0.026  -8.643  -0.054  -0.034  10.411   0.073
 -0.044   0.056   0.021  -0.054  -8.602  -0.027   0.073  10.355
 -0.030   0.038  10.311  -0.034  -0.027 -12.258   0.046   0.037
  0.081  -0.104  -0.034  10.411   0.073   0.046 -12.392  -0.098
  0.055  -0.070  -0.027   0.073  10.355   0.037  -0.098 -12.318
 total augmentation occupancy for first ion, spin component:           1
  2.916   0.521  -0.089   0.245   0.169  -0.038   0.108   0.074
  0.521   0.138  -0.084   0.229   0.157  -0.021   0.060   0.041
 -0.089  -0.084   2.209  -0.037  -0.044   0.262  -0.036  -0.031
  0.245   0.229  -0.037   2.372   0.112  -0.036   0.374   0.081
  0.169   0.157  -0.044   0.112   2.263  -0.031   0.081   0.308
 -0.038  -0.021   0.262  -0.036  -0.031   0.035  -0.011  -0.009
  0.108   0.060  -0.036   0.374   0.081  -0.011   0.069   0.024
  0.074   0.041  -0.031   0.081   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    0.44: real time    0.44
    STRESS:  cpu time    1.33: real time    1.33
    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  3158.96112  3158.96112  3158.96112
  Ewald  -16826.38317-16858.01385-15858.85218    17.84377    37.61259   -47.96014
  Hartree  5625.15859  5607.10529  6056.70310     9.02726    21.15020    -9.45567
  E(xc)   -4053.13289 -4053.27425 -4048.55177     0.06070     0.02723    -0.27673
  Local   -2059.82780 -2016.16977 -3380.57234   -25.98204   -58.72446    40.29373
  n-local -2180.15394 -2180.99245 -2195.69788    -0.15053     0.49019     0.79398
  augment  1163.89884  1164.39276  1164.17053    -0.00472    -0.04715     1.00389
  Kinetic 15124.60514 15134.08672 15058.12997    -0.26383    -0.71168    15.55541
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total     -46.87411   -43.90444   -45.70945     0.53062    -0.20308    -0.04552
  in kB     -45.83693   -42.93296   -44.69804     0.51888    -0.19859    -0.04451
  external pressure =      -44.49 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
 -----------------------------------------------------------------------------------------------
   0.859E+02 -.105E+01 0.100E+03   -.104E+03 0.108E+02 -.127E+03   0.179E+02 -.977E+01 0.264E+02   0.560E-03 -.850E-04 -.141E-03
   0.845E+02 -.233E+01 0.912E+02   -.100E+03 0.135E+02 -.119E+03   0.157E+02 -.112E+02 0.275E+02   0.788E-03 0.135E-03 -.525E-03
   0.937E+02 0.557E+01 0.112E+03   -.112E+03 0.325E+01 -.139E+03   0.183E+02 -.881E+01 0.268E+02   0.849E-03 0.771E-03 -.793E-03
   -.937E+02 -.556E+01 -.112E+03   0.112E+03 -.325E+01 0.139E+03   -.183E+02 0.882E+01 -.268E+02   -.880E-03 -.857E-03 0.742E-03
   -.845E+02 0.233E+01 -.911E+02   0.100E+03 -.135E+02 0.119E+03   -.157E+02 0.112E+02 -.275E+02   -.844E-03 -.201E-03 0.486E-03
   -.859E+02 0.105E+01 -.100E+03   0.104E+03 -.108E+02 0.127E+03   -.179E+02 0.977E+01 -.264E+02   -.646E-03 -.102E-05 0.101E-03
   -.438E+02 0.735E+02 0.998E+02   0.432E+02 -.925E+02 -.128E+03   0.607E+00 0.190E+02 0.278E+02   0.415E-03 -.830E-03 0.205E-04
   -.402E+02 0.733E+02 0.929E+02   0.384E+02 -.921E+02 -.121E+03   0.178E+01 0.188E+02 0.279E+02   0.368E-03 -.875E-03 -.424E-04
   -.509E+02 0.772E+02 0.112E+03   0.516E+02 -.968E+02 -.139E+03   -.689E+00 0.196E+02 0.271E+02   0.724E-03 -.610E-03 0.436E-03
   0.509E+02 -.772E+02 -.112E+03   -.516E+02 0.968E+02 0.139E+03   0.685E+00 -.196E+02 -.271E+02   -.639E-03 0.628E-03 -.471E-03
   0.402E+02 -.733E+02 -.928E+02   -.384E+02 0.921E+02 0.121E+03   -.179E+01 -.188E+02 -.278E+02   -.288E-03 0.869E-03 0.643E-05
   0.438E+02 -.735E+02 -.998E+02   -.432E+02 0.925E+02 0.128E+03   -.610E+00 -.190E+02 -.278E+02   -.314E-03 0.847E-03 0.397E-06
   -.425E+02 -.772E+02 0.990E+02   0.599E+02 0.863E+02 -.126E+03   -.174E+02 -.912E+01 0.275E+02   0.307E-04 0.873E-03 0.464E-03
   -.434E+02 -.720E+02 0.928E+02   0.608E+02 0.797E+02 -.121E+03   -.174E+02 -.770E+01 0.278E+02   -.446E-03 0.142E-03 0.599E-03
   -.420E+02 -.843E+02 0.112E+03   0.590E+02 0.947E+02 -.139E+03   -.170E+02 -.103E+02 0.270E+02   -.322E-03 0.173E-04 0.317E-03
   0.420E+02 0.843E+02 -.112E+03   -.590E+02 -.947E+02 0.139E+03   0.170E+02 0.103E+02 -.270E+02   0.272E-03 0.604E-04 -.366E-03
   0.434E+02 0.720E+02 -.928E+02   -.608E+02 -.797E+02 0.121E+03   0.174E+02 0.769E+01 -.278E+02   0.413E-03 -.878E-04 -.610E-03
   0.425E+02 0.772E+02 -.991E+02   -.599E+02 -.864E+02 0.127E+03   0.174E+02 0.912E+01 -.275E+02   -.804E-04 -.779E-03 -.507E-03
   -.856E+02 -.171E+01 0.966E+02   0.101E+03 -.888E+01 -.124E+03   -.158E+02 0.106E+02 0.276E+02   0.526E-03 0.685E-03 0.816E-03
   -.103E+03 -.842E+01 0.106E+03   0.121E+03 -.556E+00 -.133E+03   -.180E+02 0.897E+01 0.267E+02   0.142E-02 0.112E-02 0.107E-02
   -.884E+02 -.439E+01 0.107E+03   0.104E+03 -.600E+01 -.134E+03   -.157E+02 0.104E+02 0.275E+02   -.256E-03 0.157E-03 0.191E-03
   0.884E+02 0.439E+01 -.107E+03   -.104E+03 0.599E+01 0.134E+03   0.157E+02 -.104E+02 -.275E+02   0.200E-03 -.206E-03 -.148E-03
   0.103E+03 0.842E+01 -.106E+03   -.121E+03 0.544E+00 0.133E+03   0.180E+02 -.896E+01 -.267E+02   -.146E-02 -.122E-02 -.994E-03
   0.856E+02 0.171E+01 -.967E+02   -.101E+03 0.889E+01 0.124E+03   0.158E+02 -.106E+02 -.276E+02   -.569E-03 -.774E-03 -.802E-03
   0.443E+02 -.773E+02 0.910E+02   -.432E+02 0.972E+02 -.118E+03   -.112E+01 -.198E+02 0.268E+02   0.547E-03 -.653E-03 -.205E-03
   0.592E+02 -.878E+02 0.105E+03   -.606E+02 0.108E+03 -.132E+03   0.141E+01 -.204E+02 0.265E+02   0.107E-02 -.718E-03 -.293E-03
   0.473E+02 -.799E+02 0.108E+03   -.483E+02 0.100E+03 -.135E+03   0.964E+00 -.203E+02 0.268E+02   0.878E-03 -.934E-03 -.404E-03
   -.473E+02 0.799E+02 -.108E+03   0.483E+02 -.100E+03 0.135E+03   -.968E+00 0.203E+02 -.268E+02   -.797E-03 0.977E-03 0.368E-03
   -.592E+02 0.878E+02 -.105E+03   0.606E+02 -.108E+03 0.132E+03   -.140E+01 0.204E+02 -.265E+02   -.986E-03 0.721E-03 0.359E-03
   -.443E+02 0.774E+02 -.911E+02   0.431E+02 -.972E+02 0.118E+03   0.111E+01 0.198E+02 -.268E+02   -.440E-03 0.648E-03 0.210E-03
   0.434E+02 0.759E+02 0.897E+02   -.608E+02 -.849E+02 -.116E+03   0.175E+02 0.900E+01 0.268E+02   -.270E-03 0.337E-03 0.143E-03
   0.453E+02 0.944E+02 0.106E+03   -.621E+02 -.106E+03 -.132E+03   0.167E+02 0.116E+02 0.265E+02   -.489E-03 0.664E-03 -.494E-03
   0.406E+02 0.814E+02 0.108E+03   -.571E+02 -.924E+02 -.135E+03   0.165E+02 0.110E+02 0.270E+02   -.383E-03 0.318E-04 -.968E-04
   -.406E+02 -.814E+02 -.108E+03   0.571E+02 0.924E+02 0.135E+03   -.165E+02 -.110E+02 -.270E+02   0.329E-03 0.501E-04 0.124E-03
   -.453E+02 -.944E+02 -.106E+03   0.621E+02 0.106E+03 0.132E+03   -.167E+02 -.116E+02 -.265E+02   0.413E-03 -.603E-03 0.531E-03
   -.434E+02 -.759E+02 -.897E+02   0.609E+02 0.849E+02 0.116E+03   -.175E+02 -.901E+01 -.268E+02   0.236E-03 -.248E-03 -.142E-03
   -.606E+02 -.286E+02 -.640E+01   0.860E+02 0.485E+02 0.677E+01   -.254E+02 -.199E+02 -.355E+00   -.492E-05 -.295E-03 0.113E-03
   -.644E+02 -.213E+02 -.925E+01   0.901E+02 0.402E+02 0.909E+01   -.257E+02 -.189E+02 0.168E+00   0.378E-04 -.156E-03 0.818E-04
   -.645E+02 -.279E+02 0.375E+01   0.904E+02 0.475E+02 -.311E+01   -.259E+02 -.196E+02 -.642E+00   -.113E-03 0.832E-04 0.717E-04
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 -----------------------------------------------------------------------------------------------
   0.187E-01 0.506E-02 0.700E-02   -.318E-12 0.334E-12 -.810E-12   -.179E-01 -.567E-02 -.574E-02   -.219E-04 0.399E-05 0.186E-04
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      2.80640      0.68432      0.50866         0.006234     -0.003189     -0.000136
      2.93771      0.74368      7.36607         0.005344     -0.007303      0.002450
      2.79548      0.65750     14.33366        -0.004023     -0.000243     -0.003235
      1.98194      7.61487      6.40106         0.003955      0.001641      0.001770
      1.83981      7.52872     13.36850        -0.006971      0.008403     -0.004223
      1.97135      7.58810     20.22576        -0.006539      0.004377     -0.000540
      7.49423      2.16512      0.45242        -0.000760     -0.013005     -0.010267
      7.43676      2.18939      7.36165         0.001643     -0.008687     -0.001983
      7.54212      2.13770     14.30495        -0.007910      0.005480     -0.000380
     -2.76448      6.13472      6.42955         0.006768     -0.005520      0.001335
     -2.65931      6.08305     13.37295        -0.002099      0.007500      0.000649
     -2.71674      6.10738     20.28214         0.000688      0.011466      0.008894
      3.95509      5.39593      0.44533         0.000793     -0.002322     -0.008005
      3.95103      5.34304      7.35475         0.003489      0.000678     -0.008019
      3.94691      5.44695     14.29332         0.003799     -0.000405     -0.007954
      0.83062      2.82547      6.44124        -0.002808      0.000198      0.007178
      0.82644      2.92939     13.37985        -0.001946     -0.000450      0.006287
      0.82245      2.87645     20.28922        -0.000586      0.001753      0.007693
      1.85172      7.54391      3.89894        -0.003586      0.002348      0.003252
      1.95880      7.60478     10.87162        -0.003132     -0.003704     -0.005643
      1.84641      7.54270     17.72459         0.011058     -0.012637     -0.009349
      2.93094      0.72959      3.00981        -0.010577      0.013583      0.010014
      2.81866      0.66765      9.86297         0.003446      0.003788      0.004959
      2.92593      0.72856     16.83568         0.002963     -0.000836     -0.000295
     -2.69284      6.12841      3.93064        -0.005442      0.006040     -0.005120
     -2.79904      6.18306     10.87554        -0.001019      0.001176      0.006881
     -2.78677      6.18791     17.77889        -0.003565     -0.006556     -0.000312
      7.56426      2.08460      2.95567         0.002685      0.005578      0.001304
      7.57641      2.08943      9.85909         0.001145     -0.001737     -0.007163
      7.47062      2.14398     16.80385         0.004329     -0.007517      0.006831
      0.82934      2.88258      3.94114         0.007903      0.001683      0.000350
      0.83165      2.74127     10.88545         0.001905     -0.001103      0.000378
      0.83734      2.77263     17.78763         0.003529      0.005263     -0.000688
      3.94020      5.49973      2.94694        -0.001818     -0.005265      0.002087
      3.94585      5.53103      9.84916        -0.001686      0.000910     -0.000619
      3.94820      5.38977     16.79338        -0.006031     -0.001874      0.001330
     -0.85306      4.03367      1.74020        -0.003522      0.001678      0.008981
     -0.83998      4.02440      8.63683        -0.001162     -0.004337      0.007247
     -0.84847      4.03751     15.57751         0.002270     -0.000975     -0.001008
      5.62615      4.23495      5.15697        -0.006605     -0.002708      0.001203
      5.61749      4.24803     12.09771        -0.001475      0.001721     -0.006918
      5.63064      4.23885     18.99435        -0.000874     -0.006074     -0.009039
      1.70722      5.51064      1.69641        -0.000794     -0.008172     -0.003879
      1.71190      5.54060      8.61255         0.007175     -0.001942     -0.006719
      1.70830      5.50970     15.54135        -0.004081     -0.007411      0.001905
      3.06923      2.76272      5.19323         0.007824      0.005699     -0.002288
      3.06558      2.73193     12.12206        -0.004250      0.000888      0.006575
      3.07026      2.76192     19.03823         0.007304      0.006209      0.003106
     -0.87758      6.98736      1.73854        -0.000928     -0.003574     -0.010906
     -0.87289      6.98653      8.62051         0.002567      0.005347     -0.000603
     -0.85683      6.99460     15.56665        -0.000235      0.000738      0.003291
      5.63431      1.27780      5.16792         0.000108      0.003357     -0.003035
      5.65048      1.28590     12.11399        -0.003865     -0.001358      0.001430
      5.65531      1.28499     18.99595        -0.000185      0.010582      0.010764
      5.02782      1.01476      1.66488        -0.003427     -0.003896     -0.004922
      5.03594      1.01724      8.70457         0.007696      0.001613     -0.005725
      5.01182      1.04064     15.48880        -0.010803     -0.010007      0.000388
     -0.23423      7.23183      5.24561         0.010082      0.010275      0.000512
     -0.25851      7.25526     12.02997        -0.006311     -0.000181      0.006196
     -0.25026      7.25771     19.06976         0.004437      0.005641      0.005073
      6.14660      3.80718      1.78240        -0.006628      0.005907      0.004711
      6.15282      3.84641      8.72722        -0.002522     -0.002639      0.009495
      6.14528      3.84278     15.53205        -0.002281      0.003746     -0.007705
     -1.36760      4.42957      5.20256        -0.001032     -0.002822      0.007643
     -1.37533      4.42610     12.00737         0.001922      0.001989     -0.010014
     -1.36898      4.46533     18.95206         0.002038     -0.004772     -0.004005
      3.17627      3.41008      1.75902        -0.008565      0.003019     -0.000880
      3.14368      3.41128      8.72573         0.000867     -0.000491      0.000120
      3.15250      3.39075     15.51675         0.000962      0.004294      0.001939
      1.62510      4.88165      5.21772        -0.000603     -0.005814     -0.001443
      1.63367      4.86120     12.00880        -0.000236     -0.002867     -0.000089
      1.60113      4.86234     18.97557         0.009598     -0.004582      0.000613
      0.05147      0.00391      1.60429         0.001482     -0.001137      0.008852
      0.00470      0.00173      8.26597        -0.003745      0.002377      0.001367
     -4.79171      8.26813     15.79668        -0.000759      0.003746      0.000658
      0.01714      0.00422      4.93790         0.000607     -0.003513      0.000401
     -4.77940      8.27069     12.46867         0.003724     -0.002236     -0.000671
     -0.05031     -0.00393     19.13035        -0.000941      0.001062     -0.009803
      1.20647      2.13540      1.77864        -0.007970      0.004139      0.009789
      1.18726      2.04342      8.65289         0.005631     -0.003584      0.004946
      1.18456      2.07209     15.55248        -0.002485     -0.002885     -0.005759
      3.59294      6.20037      5.18213         0.001951      0.003132      0.005193
      3.59025      6.22901     12.08169        -0.006228      0.003882     -0.005186
      3.57104      6.13672     18.95583         0.007374     -0.003667     -0.009788
      7.18658     -0.00894      1.72160         0.002523      0.000896     -0.008883
      7.19575      0.00125      8.64191        -0.001173     -0.002087     -0.003258
      7.14216      0.00290     15.53222        -0.004571      0.004818      0.007895
      2.41149     -0.00286      5.20227         0.004558     -0.005687     -0.007924
     -2.41829      8.27120     12.09266         0.000805      0.001595      0.003848
      2.36686      0.00896     19.01304        -0.002632     -0.001746      0.009245
     -3.55922      6.15255      1.76262        -0.004546     -0.001100      0.009437
      5.95412      6.22472      8.64617         0.005146      0.003812      0.002201
     -3.58200      6.20532     15.54102         0.004921      0.001517     -0.010082
     -1.19261      2.06715      5.19352        -0.004102     -0.001471      0.009947
     -1.17662      2.04773     12.08843        -0.004915     -0.003534     -0.002446
     -1.21544      2.12007     18.97190         0.005233      0.001077     -0.009108
     -0.00956      5.49185      6.92673         0.001631      0.008570      0.002741
     -0.00654      5.50438     13.81235        -0.001801      0.002153     -0.004157
     -0.02548      5.49644      0.00900        -0.000918      0.000053      0.005459
      4.78409      2.76811      6.92219         0.001728     -0.002274      0.004373
      4.78713      2.78060     13.80784        -0.001507     -0.008558     -0.003104
      4.80305      2.77601     20.72552         0.000819     -0.000236     -0.004656
      4.75609      2.70901      3.47197        -0.004226     -0.005766      0.009860
      4.77282      2.74545     10.40386        -0.005530     -0.006247      0.000588
      4.76531      2.73763     17.27572        -0.001953      0.002897     -0.010177
      0.01220      5.53477      3.45880         0.001785     -0.002960      0.010040
      0.00465      5.52705     10.33071         0.005540      0.006201     -0.000935
      0.02143      5.56348     17.26257         0.004404      0.006058     -0.010030
      3.66721      0.24716      1.72740         0.004779     -0.001538      0.005331
      3.67778      0.24843      8.63797        -0.013749     -0.004308      0.004218
      3.66392      0.25084     15.55450         0.012197      0.005768     -0.006614
      1.11363      8.02169      5.18014        -0.010499     -0.012213      0.004223
      1.09968      8.02409     12.09658         0.014868     -0.002157     -0.003133
      1.11039      8.02535     19.00710        -0.004679     -0.007577     -0.005153
      7.50852      3.04159      1.73367         0.003046     -0.003172     -0.001262
      7.49913      3.05775      8.64708         0.005072      0.009648     -0.009753
      7.49932      3.06347     15.55215         0.000455     -0.001959      0.026678
     -2.72175      5.20888      5.18241         0.007844      0.006462     -0.029362
     -2.72172      5.21464     12.08749        -0.000712     -0.005008      0.011315
     -2.73107      5.23084     19.00089         0.005841      0.008651      0.001139
      3.16111      4.97271      1.71103         0.004680      0.020348     -0.001267
      3.15512      4.97093      8.63510        -0.013537     -0.002126      0.006727
      3.15259      4.95271     15.53357         0.001005      0.001527      0.000762
      1.62504      3.31965      5.20097        -0.007793      0.001178     -0.001543
      1.62240      3.30146     12.09945         0.008722      0.006258     -0.004237
      1.61648      3.29967     19.02356        -0.012830     -0.016858      0.000397
      0.05197      0.00739      3.95847         0.001542      0.000462      0.000195
     -4.78101      8.26985     13.44676        -0.003163      0.001203      0.000294
      9.10417     -0.03649     20.02316        -0.003865      0.000197      0.007256
      0.44763      0.03627      0.71078         0.003527     -0.000014     -0.006631
      0.00626      0.00258      7.28789         0.003293     -0.001137     -0.001147
     -4.82673      8.26503     16.77612        -0.001551     -0.000521     -0.001028
 -----------------------------------------------------------------------------------
    total drift:                                0.000829     -0.000612      0.001283


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -934.63187460 eV

  energy  without entropy=     -934.63187460  energy(sigma->0) =     -934.63187460
 
 d Force = 0.4547754E-05[-0.636E-05, 0.155E-04]  d Energy = 0.5689333E-05-0.114E-05
 d Force =-0.6845704E-01[-0.683E-01,-0.686E-01]  d Ewald  =-0.6845639E-01-0.655E-06


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.04: real time    0.05


--------------------------------------------------------------------------------------------------------


 stress matrix after NEB project (eV)
    -46.87411      0.53062     -0.04552
      0.53062    -43.90444     -0.20308
     -0.04552     -0.20308    -45.70945
  FORCES: max atom, RMS     0.031071    0.010114
  FORCE total and by dimension    0.116204    0.029362
  Stress total and by dimension   78.833908   46.874109


--------------------------------------------------------------------------------------------------------


    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   :      61328.61 KBytes
  max/ min on nodes  :       5748.03       4788.26

    ORTHCH:  cpu time    0.24: real time    0.24
     LOOP+:  cpu time    8.94: real time    8.99


----------------------------------------- Iteration   88(   1)  ---------------------------------------


    POTLOK:  cpu time    0.03: real time    0.03
    SETDIJ:  cpu time    0.01: real time    0.01
     EDDAV:  cpu time    1.74: real time    1.75
       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    1.83: real time    1.83

 eigenvalue-minimisations  :  4176
 total energy-change (2. order) : 0.4284838E-04  (-0.8897096E-02)
 number of electron     863.9999972 magnetization 
 augmentation part      122.8601826 magnetization 

 Broyden mixing:
  rms(total) = 0.62176E-02    rms(broyden)= 0.61889E-02
  rms(prec ) = 0.63264E-02
  weight for this iteration     100.00

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      3158.96111844
  Ewald energy   TEWEN  =    -49543.07390733
  -Hartree energ DENC   =    -17288.75302893
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      3631.58659983
  PAW double counting   =    101753.37581026  -101749.62982383
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -8039.78488455
  atomic energy  EATOM  =     67142.68628395
  ---------------------------------------------------
  free energy    TOTEN  =      -934.63183216 eV

  energy without entropy =     -934.63183216  energy(sigma->0) =     -934.63183216


--------------------------------------------------------------------------------------------------------




----------------------------------------- Iteration   88(   2)  ---------------------------------------


    POTLOK:  cpu time    0.03: real time    0.03
    SETDIJ:  cpu time    0.01: real time    0.01
    EDDIAG:  cpu time    0.34: real time    0.34
  RMM-DIIS:  cpu time    0.73: real time    0.73
    ORTHCH:  cpu time    0.12: real time    0.12
       DOS:  cpu time    0.00: real time    0.00
    CHARGE:  cpu time    0.04: real time    0.04
    MIXING:  cpu time    0.00: real time    0.00
    --------------------------------------------
      LOOP:  cpu time    1.26: real time    1.28

 eigenvalue-minimisations  :  4176
 total energy-change (2. order) :-0.2010018E-03  (-0.2275930E-03)
 number of electron     863.9999972 magnetization 
 augmentation part      122.8602925 magnetization 

 Broyden mixing:
  rms(total) = 0.24024E-02    rms(broyden)= 0.23930E-02
  rms(prec ) = 0.25253E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.9712
  0.9712

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      3158.96111844
  Ewald energy   TEWEN  =    -49543.07390733
  -Hartree energ DENC   =    -17288.70845824
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      3631.58363726
  PAW double counting   =    101750.12903846  -101746.38306175
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -8039.82668395
  atomic energy  EATOM  =     67142.68628395
  ---------------------------------------------------
  free energy    TOTEN  =      -934.63203316 eV

  energy without entropy =     -934.63203316  energy(sigma->0) =     -934.63203316


--------------------------------------------------------------------------------------------------------




----------------------------------------- Iteration   88(   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    0.05: real time    0.04
    MIXING:  cpu time    0.00: real time    0.00
    --------------------------------------------
      LOOP:  cpu time    1.40: real time    1.41

 eigenvalue-minimisations  :  4943
 total energy-change (2. order) : 0.1413061E-04  (-0.7133776E-05)
 number of electron     863.9999972 magnetization 
 augmentation part      122.8602504 magnetization 

 Broyden mixing:
  rms(total) = 0.15168E-02    rms(broyden)= 0.15155E-02
  rms(prec ) = 0.16028E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.6628
  1.0537  2.2719

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      3158.96111844
  Ewald energy   TEWEN  =    -49543.07390733
  -Hartree energ DENC   =    -17288.70416206
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      3631.58361226
  PAW double counting   =    101749.42537171  -101745.67887805
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -8039.83145796
  atomic energy  EATOM  =     67142.68628395
  ---------------------------------------------------
  free energy    TOTEN  =      -934.63201903 eV

  energy without entropy =     -934.63201903  energy(sigma->0) =     -934.63201903


--------------------------------------------------------------------------------------------------------




----------------------------------------- Iteration   88(   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    1.26: real time    1.27

 eigenvalue-minimisations  :  4035
 total energy-change (2. order) : 0.4336325E-05  (-0.3694458E-05)
 number of electron     863.9999972 magnetization 
 augmentation part      122.8601252 magnetization 

 Broyden mixing:
  rms(total) = 0.47027E-03    rms(broyden)= 0.46970E-03
  rms(prec ) = 0.49608E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.3265
  2.2692  0.9865  0.7238

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      3158.96111844
  Ewald energy   TEWEN  =    -49543.07390733
  -Hartree energ DENC   =    -17288.70197695
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      3631.58384984
  PAW double counting   =    101748.37333631  -101744.62590052
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -8039.83481843
  atomic energy  EATOM  =     67142.68628395
  ---------------------------------------------------
  free energy    TOTEN  =      -934.63201470 eV

  energy without entropy =     -934.63201470  energy(sigma->0) =     -934.63201470


--------------------------------------------------------------------------------------------------------




----------------------------------------- Iteration   88(   5)  ---------------------------------------


    POTLOK:  cpu time    0.03: real time    0.03
    SETDIJ:  cpu time    0.01: real time    0.01
    EDDIAG:  cpu time    0.34: real time    0.34
  RMM-DIIS:  cpu time    0.49: real time    0.49
    ORTHCH:  cpu time    0.12: real time    0.12
       DOS:  cpu time    0.00: real time    0.00
    --------------------------------------------
      LOOP:  cpu time    0.98: real time    0.99

 eigenvalue-minimisations  :  2572
 total energy-change (2. order) : 0.6512128E-06  (-0.1164659E-06)
 number of electron     863.9999972 magnetization 
 augmentation part      122.8601252 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      3158.96111844
  Ewald energy   TEWEN  =    -49543.07390733
  -Hartree energ DENC   =    -17288.69940711
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      3631.58363167
  PAW double counting   =    101748.26728890  -101744.51973047
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -8039.83729209
  atomic energy  EATOM  =     67142.68628395
  ---------------------------------------------------
  free energy    TOTEN  =      -934.63201405 eV

  energy without entropy =     -934.63201405  energy(sigma->0) =     -934.63201405


--------------------------------------------------------------------------------------------------------




 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 -71.5151       2 -71.4675       3 -71.4778       4 -71.4779       5 -71.4675
       6 -71.5154       7 -71.5083       8 -71.4588       9 -71.4945      10 -71.4942
      11 -71.4586      12 -71.5083      13 -71.4993      14 -71.4590      15 -71.5067
      16 -71.5063      17 -71.4587      18 -71.4992      19 -71.4732      20 -71.4865
      21 -71.5018      22 -71.5020      23 -71.4867      24 -71.4735      25 -71.4855
      26 -71.4901      27 -71.5369      28 -71.5369      29 -71.4901      30 -71.4859
      31 -71.5035      32 -71.4826      33 -71.5143      34 -71.5140      35 -71.4827
      36 -71.5040      37 -71.7532      38 -71.7316      39 -71.6942      40 -71.6945
      41 -71.7321      42 -71.7540      43 -71.7372      44 -71.7275      45 -71.7072
      46 -71.7075      47 -71.7278      48 -71.7380      49 -71.7124      50 -71.7286
      51 -71.7060      52 -71.7063      53 -71.7289      54 -71.7131      55 -71.6996
      56 -71.6946      57 -71.6949      58 -71.6944      59 -71.6945      60 -71.6993
      61 -71.7543      62 -71.6923      63 -71.6935      64 -71.6931      65 -71.6921
      66 -71.7546      67 -71.7417      68 -71.6897      69 -71.6968      70 -71.6963
      71 -71.6895      72 -71.7419      73 -71.3113      74 -71.0882      75 -71.1483
      76 -71.1482      77 -71.0881      78 -71.3117      79 -44.6597      80 -44.5900
      81 -44.6191      82 -44.6189      83 -44.5902      84 -44.6601      85 -44.7040
      86 -44.6005      87 -44.6114      88 -44.6113      89 -44.6005      90 -44.7045
      91 -44.6230      92 -44.5834      93 -44.6288      94 -44.6289      95 -44.5832
      96 -44.6231      97 -44.7936      98 -44.9499      99 -44.8800     100 -44.9502
     101 -44.7939     102 -44.8805     103 -44.8336     104 -44.8648     105 -44.9029
     106 -44.9020     107 -44.8646     108 -44.8332     109 -86.5589     110 -86.5405
     111 -86.5354     112 -86.5353     113 -86.5406     114 -86.5591     115 -86.5830
     116 -86.5397     117 -86.5369     118 -86.5367     119 -86.5398     120 -86.5833
     121 -86.5688     122 -86.5379     123 -86.5465     124 -86.5463     125 -86.5379
     126 -86.5691     127 -35.7958     128 -35.7658     129 -36.2001     130 -36.1992
     131 -35.7661     132 -35.7957
 
 
 
 E-fermi :   2.0554     XC(G=0): -10.0062     alpha+bet :-11.5698


 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -36.0569      2.00000
      2     -36.0566      2.00000
      3     -36.0179      2.00000
      4     -36.0171      2.00000
      5     -35.9952      2.00000
      6     -35.9947      2.00000
      7     -35.9860      2.00000
      8     -35.9858      2.00000
      9     -35.9520      2.00000
     10     -35.9516      2.00000
     11     -35.9161      2.00000
     12     -35.9158      2.00000
     13     -35.8236      2.00000
     14     -35.8231      2.00000
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    233      -2.8734      2.00000
    234      -2.8642      2.00000
    235      -2.8562      2.00000
    236      -2.8460      2.00000
    237      -2.8436      2.00000
    238      -2.8219      2.00000
    239      -2.8176      2.00000
    240      -2.8046      2.00000
    241      -2.7921      2.00000
    242      -2.7910      2.00000
    243      -2.7535      2.00000
    244      -2.6732      2.00000
    245      -2.6576      2.00000
    246      -2.6474      2.00000
    247      -2.6326      2.00000
    248      -2.6190      2.00000
    249      -2.6155      2.00000
    250      -2.6092      2.00000
    251      -2.5895      2.00000
    252      -2.5793      2.00000
    253      -2.5613      2.00000
    254      -2.5343      2.00000
    255      -2.4926      2.00000
    256      -2.4763      2.00000
    257      -2.4634      2.00000
    258      -2.4530      2.00000
    259      -2.4456      2.00000
    260      -2.4338      2.00000
    261      -2.4247      2.00000
    262      -2.4200      2.00000
    263      -2.4148      2.00000
    264      -2.3755      2.00000
    265      -2.3734      2.00000
    266      -2.3459      2.00000
    267      -2.3438      2.00000
    268      -2.3336      2.00000
    269      -2.3271      2.00000
    270      -2.3237      2.00000
    271      -2.2795      2.00000
    272      -2.2769      2.00000
    273      -2.2062      2.00000
    274      -2.1439      2.00000
    275      -1.8735      2.00000
    276      -1.7388      2.00000
    277      -1.0650      2.00000
    278      -1.0044      2.00000
    279      -0.9959      2.00000
    280      -0.9781      2.00000
    281      -0.9773      2.00000
    282      -0.9735      2.00000
    283      -0.9514      2.00000
    284      -0.8410      2.00000
    285      -0.8402      2.00000
    286      -0.8165      2.00000
    287      -0.8004      2.00000
    288      -0.7933      2.00000
    289      -0.7770      2.00000
    290      -0.7740      2.00000
    291      -0.7504      2.00000
    292      -0.6875      2.00000
    293      -0.6768      2.00000
    294      -0.6194      2.00000
    295      -0.6127      2.00000
    296      -0.5922      2.00000
    297      -0.5817      2.00000
    298      -0.5789      2.00000
    299      -0.5632      2.00000
    300      -0.5501      2.00000
    301      -0.5460      2.00000
    302      -0.5365      2.00000
    303      -0.5250      2.00000
    304      -0.4915      2.00000
    305      -0.4845      2.00000
    306      -0.4844      2.00000
    307      -0.4727      2.00000
    308      -0.4686      2.00000
    309      -0.4578      2.00000
    310      -0.4523      2.00000
    311      -0.4305      2.00000
    312      -0.4258      2.00000
    313      -0.4145      2.00000
    314      -0.3979      2.00000
    315      -0.3957      2.00000
    316      -0.3503      2.00000
    317      -0.3455      2.00000
    318      -0.3327      2.00000
    319      -0.3197      2.00000
    320      -0.3148      2.00000
    321      -0.3071      2.00000
    322      -0.2984      2.00000
    323      -0.2828      2.00000
    324      -0.2534      2.00000
    325      -0.2490      2.00000
    326      -0.2423      2.00000
    327      -0.2073      2.00000
    328      -0.1972      2.00000
    329      -0.1958      2.00000
    330      -0.1556      2.00000
    331      -0.1031      2.00000
    332      -0.0941      2.00000
    333      -0.0497      2.00000
    334      -0.0470      2.00000
    335      -0.0436      2.00000
    336      -0.0316      2.00000
    337       0.0250      2.00000
    338       0.0467      2.00000
    339       0.0619      2.00000
    340       0.0941      2.00000
    341       0.1132      2.00000
    342       0.1150      2.00000
    343       0.1499      2.00000
    344       0.1530      2.00000
    345       0.1636      2.00000
    346       0.1640      2.00000
    347       0.1723      2.00000
    348       0.1864      2.00000
    349       0.2066      2.00000
    350       0.2187      2.00000
    351       0.2280      2.00000
    352       0.2347      2.00000
    353       0.2715      2.00000
    354       0.3127      2.00000
    355       0.3132      2.00000
    356       0.3363      2.00000
    357       0.3379      2.00000
    358       0.4200      2.00000
    359       0.4346      2.00000
    360       0.4529      2.00000
    361       0.4761      2.00000
    362       0.4937      2.00000
    363       0.5064      2.00000
    364       0.5091      2.00000
    365       0.5182      2.00000
    366       0.5641      2.00000
    367       0.8314      2.00000
    368       0.8761      2.00000
    369       0.9177      2.00000
    370       0.9280      2.00000
    371       0.9410      2.00000
    372       0.9588      2.00000
    373       0.9910      2.00000
    374       1.0358      2.00000
    375       1.0655      2.00000
    376       1.0682      2.00000
    377       1.0928      2.00000
    378       1.1034      2.00000
    379       1.1416      2.00000
    380       1.1485      2.00000
    381       1.1520      2.00000
    382       1.1695      2.00000
    383       1.1782      2.00000
    384       1.1824      2.00000
    385       1.1863      2.00000
    386       1.2123      2.00000
    387       1.2255      2.00000
    388       1.2302      2.00000
    389       1.2435      2.00000
    390       1.2441      2.00000
    391       1.2581      2.00000
    392       1.2715      2.00000
    393       1.2944      2.00000
    394       1.2968      2.00000
    395       1.3083      2.00000
    396       1.3182      2.00000
    397       1.3343      2.00000
    398       1.3457      2.00000
    399       1.3497      2.00000
    400       1.3648      2.00000
    401       1.3775      2.00000
    402       1.3899      2.00000
    403       1.4068      2.00000
    404       1.4103      2.00000
    405       1.4356      2.00000
    406       1.4424      2.00000
    407       1.4713      2.00000
    408       1.4736      2.00000
    409       1.4822      2.00000
    410       1.4831      2.00000
    411       1.5078      2.00000
    412       1.5171      2.00000
    413       1.5472      2.00000
    414       1.5502      2.00000
    415       1.5555      2.00000
    416       1.5670      2.00000
    417       1.5704      2.00000
    418       1.5817      2.00000
    419       1.5975      2.00000
    420       1.6008      2.00000
    421       1.6127      2.00000
    422       1.6324      2.00000
    423       1.6375      2.00000
    424       1.6583      2.00000
    425       1.6697      2.00000
    426       1.7400      2.00000
    427       1.7661      2.00000
    428       1.7819      2.00000
    429       1.7942      2.00000
    430       1.8023      2.00000
    431       1.8100      2.00000
    432       1.8174      2.00000
    433       7.6549      0.00000
    434       8.1108      0.00000
    435       8.1529      0.00000
    436       8.1834      0.00000
    437       8.1922      0.00000
    438       8.4244      0.00000
    439       8.4390      0.00000
    440       8.4482      0.00000
    441       8.4666      0.00000
    442       8.4807      0.00000
    443       8.5188      0.00000
    444       8.5523      0.00000
    445       8.5526      0.00000
    446       8.6049      0.00000
    447       8.6323      0.00000
    448       8.6523      0.00000
    449       8.6622      0.00000
    450       8.7614      0.00000
    451       8.7724      0.00000
    452       8.7871      0.00000
    453       8.8261      0.00000
    454       8.8486      0.00000
    455       8.8665      0.00000
    456       8.8672      0.00000
    457       8.8927      0.00000
    458       8.9050      0.00000
    459       8.9210      0.00000
    460       8.9293      0.00000
    461       8.9412      0.00000
    462       8.9753      0.00000
    463       8.9792      0.00000
    464       8.9896      0.00000
    465       9.0286      0.00000
    466       9.0742      0.00000
    467       9.0758      0.00000
    468       9.0899      0.00000
    469       9.1292      0.00000
    470       9.1468      0.00000
    471       9.1475      0.00000
    472       9.1595      0.00000
    473       9.1608      0.00000
    474       9.1757      0.00000
    475       9.2167      0.00000
    476       9.2251      0.00000
    477       9.2326      0.00000
    478       9.2451      0.00000
    479       9.2608      0.00000
    480       9.2795      0.00000
    481       9.3048      0.00000
    482       9.3234      0.00000
    483       9.3264      0.00000
    484       9.3458      0.00000
    485       9.3540      0.00000
    486       9.3547      0.00000
    487       9.3669      0.00000
    488       9.3755      0.00000
    489       9.3888      0.00000
    490       9.4052      0.00000
    491       9.4103      0.00000
    492       9.4147      0.00000
    493       9.4348      0.00000
    494       9.4382      0.00000
    495       9.4438      0.00000
    496       9.4453      0.00000
    497       9.4582      0.00000
    498       9.4654      0.00000
    499       9.4783      0.00000
    500       9.4861      0.00000
    501       9.4911      0.00000
    502       9.5008      0.00000
    503       9.5169      0.00000
    504       9.5493      0.00000
    505       9.5558      0.00000
    506       9.5790      0.00000
    507       9.5839      0.00000
    508       9.6136      0.00000
    509       9.6419      0.00000
    510       9.6506      0.00000
    511       9.6729      0.00000
    512       9.6901      0.00000
    513       9.7072      0.00000
    514       9.7129      0.00000
    515       9.7356      0.00000
    516       9.7511      0.00000
    517       9.7628      0.00000
    518       9.7849      0.00000
    519       9.8080      0.00000
    520       9.8373      0.00000
    521       9.8420      0.00000
    522       9.8694      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
 12.377 -15.076   0.024  -0.065  -0.044  -0.030   0.081   0.055
-15.076  18.383  -0.030   0.082   0.056   0.038  -0.104  -0.070
  0.024  -0.030  -8.569   0.026   0.021  10.311  -0.034  -0.027
 -0.065   0.082   0.026  -8.644  -0.054  -0.034  10.411   0.073
 -0.044   0.056   0.021  -0.054  -8.602  -0.027   0.073  10.355
 -0.030   0.038  10.311  -0.034  -0.027 -12.258   0.046   0.037
  0.081  -0.104  -0.034  10.411   0.073   0.046 -12.392  -0.098
  0.055  -0.070  -0.027   0.073  10.355   0.037  -0.098 -12.318
 total augmentation occupancy for first ion, spin component:           1
  2.916   0.521  -0.089   0.245   0.169  -0.038   0.108   0.074
  0.521   0.138  -0.084   0.229   0.157  -0.021   0.060   0.041
 -0.089  -0.084   2.209  -0.037  -0.044   0.262  -0.036  -0.031
  0.245   0.229  -0.037   2.372   0.112  -0.036   0.374   0.081
  0.169   0.157  -0.044   0.112   2.263  -0.031   0.081   0.308
 -0.038  -0.021   0.262  -0.036  -0.031   0.035  -0.011  -0.009
  0.108   0.060  -0.036   0.374   0.081  -0.011   0.069   0.024
  0.074   0.041  -0.031   0.081   0.308  -0.009   0.024   0.049


------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.05: real time    0.04
    FORLOC:  cpu time    0.01: real time    0.01
    FORNL :  cpu time    0.44: real time    0.44
    STRESS:  cpu time    1.33: real time    1.33
    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  3158.96112  3158.96112  3158.96112
  Ewald  -16826.57959-16858.05627-15858.90687    17.58674    37.82474   -47.50675
  Hartree  5625.06686  5607.00941  6056.61876     8.88729    21.39702    -9.33679
  E(xc)   -4053.12635 -4053.26670 -4048.54445     0.06036     0.02771    -0.27720
  Local   -2059.54258 -2016.03482 -3380.43150   -25.59725   -59.18613    39.72377
  n-local -2180.15192 -2180.99520 -2195.69384    -0.15659     0.47853     0.81700
  augment  1163.89669  1164.39052  1164.16639    -0.00291    -0.04907     1.00442
  Kinetic 15124.58326 15134.05813 15058.06840    -0.23751    -0.71840    15.54997
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total     -46.89252   -43.93381   -45.76199     0.54013    -0.22560    -0.02559
  in kB     -45.85493   -42.96169   -44.74942     0.52818    -0.22061    -0.02502
  external pressure =      -44.52 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
 -----------------------------------------------------------------------------------------------
   0.859E+02 -.106E+01 0.100E+03   -.104E+03 0.108E+02 -.127E+03   0.179E+02 -.977E+01 0.264E+02   -.386E-03 -.625E-03 0.139E-04
   0.846E+02 -.232E+01 0.912E+02   -.100E+03 0.135E+02 -.119E+03   0.157E+02 -.112E+02 0.275E+02   -.681E-03 -.822E-03 0.984E-03
   0.937E+02 0.555E+01 0.112E+03   -.112E+03 0.326E+01 -.139E+03   0.183E+02 -.881E+01 0.268E+02   -.121E-02 -.110E-02 0.902E-03
   -.937E+02 -.554E+01 -.112E+03   0.112E+03 -.327E+01 0.139E+03   -.183E+02 0.881E+01 -.268E+02   0.115E-02 0.104E-02 -.106E-02
   -.845E+02 0.233E+01 -.912E+02   0.100E+03 -.135E+02 0.119E+03   -.157E+02 0.112E+02 -.275E+02   0.558E-03 0.738E-03 -.103E-02
   -.859E+02 0.105E+01 -.100E+03   0.104E+03 -.108E+02 0.127E+03   -.179E+02 0.977E+01 -.264E+02   0.418E-03 0.466E-03 0.108E-03
   -.438E+02 0.734E+02 0.998E+02   0.432E+02 -.924E+02 -.128E+03   0.617E+00 0.190E+02 0.278E+02   -.408E-03 -.364E-04 -.125E-02
   -.402E+02 0.733E+02 0.928E+02   0.384E+02 -.921E+02 -.121E+03   0.179E+01 0.188E+02 0.278E+02   -.199E-03 0.609E-03 -.469E-03
   -.509E+02 0.771E+02 0.112E+03   0.515E+02 -.967E+02 -.139E+03   -.680E+00 0.196E+02 0.271E+02   -.129E-02 0.956E-03 -.543E-03
   0.509E+02 -.771E+02 -.112E+03   -.516E+02 0.967E+02 0.139E+03   0.679E+00 -.196E+02 -.271E+02   0.141E-02 -.891E-03 0.594E-03
   0.402E+02 -.733E+02 -.928E+02   -.384E+02 0.921E+02 0.121E+03   -.179E+01 -.188E+02 -.278E+02   0.310E-03 -.598E-03 0.468E-03
   0.438E+02 -.734E+02 -.998E+02   -.432E+02 0.924E+02 0.128E+03   -.616E+00 -.190E+02 -.278E+02   0.637E-03 -.342E-04 0.113E-02
   -.425E+02 -.772E+02 0.990E+02   0.599E+02 0.863E+02 -.127E+03   -.174E+02 -.910E+01 0.275E+02   0.230E-03 -.117E-02 -.983E-03
   -.435E+02 -.720E+02 0.928E+02   0.608E+02 0.797E+02 -.121E+03   -.174E+02 -.769E+01 0.278E+02   0.624E-03 0.747E-04 -.156E-02
   -.420E+02 -.843E+02 0.112E+03   0.590E+02 0.947E+02 -.139E+03   -.170E+02 -.103E+02 0.270E+02   0.847E-03 0.280E-04 -.109E-02
   0.420E+02 0.843E+02 -.112E+03   -.590E+02 -.947E+02 0.139E+03   0.170E+02 0.103E+02 -.270E+02   -.900E-03 0.627E-04 0.986E-03
   0.434E+02 0.720E+02 -.928E+02   -.608E+02 -.797E+02 0.121E+03   0.174E+02 0.769E+01 -.278E+02   -.626E-03 0.983E-04 0.145E-02
   0.425E+02 0.772E+02 -.991E+02   -.599E+02 -.863E+02 0.127E+03   0.174E+02 0.910E+01 -.275E+02   -.433E-03 0.122E-02 0.116E-02
   -.856E+02 -.174E+01 0.967E+02   0.101E+03 -.886E+01 -.124E+03   -.157E+02 0.106E+02 0.276E+02   -.125E-02 -.849E-03 -.432E-03
   -.103E+03 -.844E+01 0.106E+03   0.121E+03 -.535E+00 -.133E+03   -.180E+02 0.898E+01 0.267E+02   -.190E-02 -.206E-02 -.159E-02
   -.884E+02 -.443E+01 0.107E+03   0.104E+03 -.596E+01 -.134E+03   -.157E+02 0.104E+02 0.275E+02   0.148E-02 -.941E-03 -.208E-02
   0.884E+02 0.443E+01 -.107E+03   -.104E+03 0.595E+01 0.134E+03   0.157E+02 -.104E+02 -.275E+02   -.144E-02 0.720E-03 0.187E-02
   0.103E+03 0.845E+01 -.106E+03   -.121E+03 0.525E+00 0.133E+03   0.180E+02 -.898E+01 -.267E+02   0.194E-02 0.193E-02 0.169E-02
   0.856E+02 0.174E+01 -.967E+02   -.101E+03 0.886E+01 0.124E+03   0.157E+02 -.106E+02 -.276E+02   0.117E-02 0.813E-03 0.477E-03
   0.443E+02 -.773E+02 0.910E+02   -.432E+02 0.972E+02 -.118E+03   -.111E+01 -.198E+02 0.268E+02   -.896E-03 0.175E-02 -.554E-03
   0.592E+02 -.879E+02 0.105E+03   -.606E+02 0.108E+03 -.132E+03   0.142E+01 -.204E+02 0.265E+02   -.141E-02 0.927E-03 0.944E-03
   0.473E+02 -.799E+02 0.108E+03   -.483E+02 0.100E+03 -.135E+03   0.976E+00 -.203E+02 0.268E+02   -.139E-02 0.103E-02 0.230E-03
   -.473E+02 0.799E+02 -.108E+03   0.483E+02 -.100E+03 0.135E+03   -.977E+00 0.203E+02 -.268E+02   0.157E-02 -.111E-02 -.172E-03
   -.592E+02 0.879E+02 -.105E+03   0.606E+02 -.108E+03 0.132E+03   -.141E+01 0.204E+02 -.265E+02   0.151E-02 -.888E-03 -.811E-03
   -.442E+02 0.774E+02 -.910E+02   0.431E+02 -.972E+02 0.118E+03   0.110E+01 0.198E+02 -.268E+02   0.102E-02 -.179E-02 0.487E-03
   0.434E+02 0.758E+02 0.896E+02   -.608E+02 -.848E+02 -.116E+03   0.175E+02 0.900E+01 0.268E+02   0.640E-03 -.218E-03 -.266E-03
   0.454E+02 0.943E+02 0.106E+03   -.621E+02 -.106E+03 -.132E+03   0.167E+02 0.116E+02 0.265E+02   0.101E-02 -.835E-03 0.676E-03
   0.406E+02 0.814E+02 0.108E+03   -.571E+02 -.924E+02 -.135E+03   0.165E+02 0.110E+02 0.270E+02   0.217E-03 0.222E-03 -.198E-03
   -.406E+02 -.814E+02 -.108E+03   0.571E+02 0.924E+02 0.135E+03   -.165E+02 -.110E+02 -.270E+02   -.273E-03 -.122E-03 0.123E-03
   -.454E+02 -.943E+02 -.106E+03   0.621E+02 0.106E+03 0.132E+03   -.167E+02 -.116E+02 -.265E+02   -.106E-02 0.981E-03 -.417E-03
   -.434E+02 -.758E+02 -.896E+02   0.608E+02 0.848E+02 0.116E+03   -.175E+02 -.900E+01 -.268E+02   -.685E-03 0.325E-03 0.234E-03
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 -----------------------------------------------------------------------------------------------
   0.327E-01 0.727E-02 0.586E-02   0.802E-12 0.358E-12 0.199E-12   -.320E-01 -.743E-02 -.468E-02   -.487E-04 -.100E-03 0.510E-04
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      2.80624      0.68423      0.50878         0.004633     -0.002944     -0.000511
      2.93735      0.74350      7.36641         0.002960     -0.006901      0.000040
      2.79496      0.65721     14.33393        -0.003057      0.000374     -0.004377
      1.98246      7.61517      6.40077         0.003238      0.000368      0.003359
      1.84015      7.52890     13.36814        -0.003882      0.007316     -0.000657
      1.97151      7.58820     20.22564        -0.004923      0.003599      0.000105
      7.49396      2.16533      0.45224        -0.000420     -0.009153     -0.005007
      7.43663      2.18966      7.36151         0.001520     -0.006432     -0.001150
      7.54162      2.13807     14.30472        -0.008103      0.006280      0.003302
     -2.76400      6.13435      6.42979         0.007639     -0.006663     -0.003096
     -2.65919      6.08277     13.37308        -0.001615      0.006026      0.000814
     -2.71647      6.10715     20.28231         0.000682      0.008391      0.004699
      3.95507      5.39554      0.44509         0.003362      0.000604     -0.007233
      3.95117      5.34295      7.35448         0.001427     -0.000500     -0.002956
      3.94704      5.44692     14.29308         0.002484     -0.001245     -0.004333
      0.83050      2.82550      6.44146        -0.002048      0.001185      0.003848
      0.82631      2.92948     13.38011        -0.000674      0.000613      0.002449
      0.82247      2.87684     20.28948        -0.003173     -0.000579      0.006653
      1.85135      7.54360      3.89877        -0.003948      0.002798      0.003860
      1.95805      7.60421     10.87113        -0.002361     -0.003594     -0.004509
      1.84659      7.54254     17.72436         0.006008     -0.009534     -0.002379
      2.93077      0.72974      3.01003        -0.005727      0.010170      0.003184
      2.81942      0.66823      9.86345         0.002576      0.003281      0.004012
      2.92629      0.72889     16.83586         0.004167     -0.002065     -0.002630
     -2.69313      6.12878      3.93076        -0.004271      0.005314     -0.005775
     -2.79955      6.18342     10.87580        -0.000735      0.000905      0.006976
     -2.78717      6.18820     17.77908        -0.002636     -0.006351     -0.001098
      7.56466      2.08431      2.95550         0.002112      0.006193      0.001229
      7.57692      2.08907      9.85883         0.001066     -0.001175     -0.007309
      7.47090      2.14359     16.80374         0.003684     -0.005831      0.006168
      0.82955      2.88252      3.94117         0.005921      0.001395      0.001736
      0.83186      2.74099     10.88564         0.001888     -0.000398      0.000965
      0.83753      2.77264     17.78765         0.000738      0.003180     -0.000398
      3.94002      5.49972      2.94693         0.000158     -0.003235      0.001011
      3.94564      5.53131      9.84897        -0.001871      0.000453     -0.001122
      3.94800      5.38982     16.79336        -0.004928     -0.001636     -0.001048
     -0.85314      4.03385      1.74042        -0.003206      0.000041      0.007786
     -0.83996      4.02447      8.63703         0.000589     -0.002272      0.005925
     -0.84843      4.03748     15.57745         0.000659     -0.002526      0.000764
      5.62608      4.23496      5.15703        -0.002207      0.001118     -0.000634
      5.61746      4.24794     12.09751        -0.001252      0.001517     -0.005645
      5.63070      4.23864     18.99412         0.001484     -0.002003     -0.007759
      1.70728      5.51061      1.69609        -0.002268     -0.006614     -0.003002
      1.71195      5.54068      8.61206         0.002875     -0.001081     -0.005823
      1.70834      5.50972     15.54115        -0.004074     -0.007508      0.000927
      3.06921      2.76270      5.19343         0.005835      0.006435     -0.001318
      3.06554      2.73184     12.12255        -0.001549      0.000650      0.005819
      3.07026      2.76194     19.03854         0.005094      0.005794      0.002267
     -0.87754      6.98735      1.73847        -0.001693     -0.000807     -0.008944
     -0.87287      6.98668      8.62085         0.002080      0.003313     -0.001075
     -0.85694      6.99463     15.56686         0.000392     -0.001162      0.002761
      5.63441      1.27780      5.16773        -0.000121      0.002801     -0.002600
      5.65045      1.28577     12.11366        -0.002818     -0.001689      0.001732
      5.65526      1.28505     18.99602         0.001216      0.003979      0.008824
      5.02772      1.01483      1.66471        -0.003943     -0.004167     -0.003098
      5.03617      1.01734      8.70388         0.002274     -0.000913     -0.004177
      5.01169      1.04041     15.48849        -0.003710     -0.004881     -0.000927
     -0.23411      7.23205      5.24593         0.003289      0.004776      0.001594
     -0.25874      7.25516     12.03066        -0.001351      0.001740      0.004610
     -0.25015      7.25765     19.06993         0.004464      0.005126      0.003331
      6.14656      3.80740      1.78295        -0.001633      0.000547      0.003586
      6.15288      3.84634      8.72792        -0.002574     -0.002459      0.007351
      6.14523      3.84295     15.53251        -0.000392      0.001243     -0.006516
     -1.36758      4.42941      5.20210        -0.000906     -0.000850      0.006255
     -1.37540      4.42616     12.00667         0.002253      0.001974     -0.007824
     -1.36898      4.46513     18.95151        -0.000247     -0.000464     -0.003010
      3.17627      3.41004      1.75912        -0.009334      0.006707     -0.001200
      3.14365      3.41137      8.72570         0.000398     -0.000546      0.000392
      3.15258      3.39081     15.51669         0.000735      0.001977      0.001334
      1.62503      4.88158      5.21779        -0.000881     -0.002774     -0.001032
      1.63369      4.86108     12.00883         0.000055     -0.000477     -0.000458
      1.60114      4.86238     18.97546         0.009896     -0.007347      0.001027
      0.05121      0.00400      1.60425         0.004365     -0.001819      0.003571
      0.00484      0.00176      8.26597        -0.003839      0.001921      0.001287
     -4.79172      8.26827     15.79673        -0.001161      0.003144     -0.001704
      0.01715      0.00408      4.93786         0.001045     -0.002893      0.001637
     -4.77953      8.27067     12.46866         0.003646     -0.001882     -0.000486
     -0.05005     -0.00403     19.13038        -0.004337      0.001743     -0.003522
      1.20616      2.13537      1.77879        -0.005741      0.005019      0.009971
      1.18729      2.04339      8.65308         0.005073     -0.003395      0.004977
      1.18440      2.07213     15.55266        -0.000913     -0.003064     -0.006602
      3.59309      6.20033      5.18196         0.000811      0.002985      0.006111
      3.59022      6.22903     12.08149        -0.005426      0.003476     -0.005222
      3.57136      6.13675     18.95568         0.005650     -0.004836     -0.009953
      7.18649     -0.00887      1.72148         0.001899      0.000587     -0.008137
      7.19578      0.00122      8.64169        -0.000613     -0.001563     -0.003635
      7.14212      0.00300     15.53215        -0.004071      0.003882      0.007100
      2.41155     -0.00296      5.20235         0.004073     -0.004380     -0.006965
     -2.41833      8.27122     12.09290         0.000397      0.001534      0.003938
      2.36696      0.00889     19.01316        -0.001935     -0.001000      0.008514
     -3.55932      6.15254      1.76260        -0.003829     -0.000716      0.009359
      5.95420      6.22467      8.64622         0.004253      0.003046      0.002639
     -3.58208      6.20538     15.54108         0.005223      0.002295     -0.010478
     -1.19252      2.06708      5.19346        -0.004786     -0.002450      0.010538
     -1.17670      2.04777     12.08838        -0.004207     -0.002823     -0.003107
     -1.21532      2.12007     18.97193         0.004025      0.000515     -0.009092
     -0.00997      5.49172      6.92667         0.001750      0.008268      0.003560
     -0.00687      5.50428     13.81229        -0.001625      0.001838     -0.004046
     -0.02555      5.49626      0.00894        -0.000769     -0.000000      0.005153
      4.78441      2.76820      6.92225         0.001627     -0.001954      0.004033
      4.78754      2.78074     13.80790        -0.001667     -0.008236     -0.003951
      4.80313      2.77620     20.72557         0.000686     -0.000133     -0.004390
      4.75573      2.70906      3.47204        -0.004330     -0.006107      0.010237
      4.77233      2.74509     10.40386        -0.004783     -0.006184      0.000439
      4.76501      2.73737     17.27577        -0.002713      0.003182     -0.009415
      0.01250      5.53503      3.45875         0.002693     -0.003170      0.009490
      0.00513      5.52741     10.33071         0.004661      0.006096     -0.000586
      0.02178      5.56343     17.26251         0.004539      0.006477     -0.010354
      3.66714      0.24720      1.72745         0.002777     -0.001582      0.009164
      3.67776      0.24852      8.63808        -0.004783     -0.000548      0.005317
      3.66395      0.25085     15.55443         0.001931      0.002878     -0.000312
      1.11361      8.02164      5.18019        -0.002055     -0.005461     -0.000579
      1.09972      8.02396     12.09648         0.005047     -0.002242     -0.005328
      1.11046      8.02526     19.00705        -0.002746     -0.002425     -0.009293
      7.50856      3.04161      1.73381        -0.001648     -0.001114     -0.004873
      7.49922      3.05782      8.64713         0.003873      0.004667     -0.007340
      7.49926      3.06350     15.55234         0.000771     -0.001072      0.020936
     -2.72162      5.20888      5.18218         0.001885      0.003087     -0.021233
     -2.72179      5.21461     12.08744        -0.002011     -0.003122      0.007928
     -2.73105      5.23085     19.00075         0.004712      0.003870      0.004404
      3.16116      4.97280      1.71092         0.001574      0.009909     -0.001262
      3.15503      4.97099      8.63492        -0.006370     -0.001554      0.001879
      3.15264      4.95271     15.53339         0.000823      0.004223      0.000689
      1.62495      3.31966      5.20113        -0.003997     -0.002629     -0.000853
      1.62246      3.30142     12.09964         0.004087      0.002834     -0.000784
      1.61640      3.29961     19.02367        -0.005129     -0.008710      0.001560
      0.05228      0.00738      3.95847         0.001394      0.000350     -0.001151
     -4.78140      8.26994     13.44676        -0.002967      0.001023      0.000056
      9.10409     -0.03662     20.02320        -0.001246      0.000547      0.001470
      0.44771      0.03639      0.71075         0.001408     -0.000339     -0.001841
      0.00664      0.00249      7.28789         0.003116     -0.000974     -0.000903
     -4.82704      8.26503     16.77611        -0.001435     -0.000426      0.001371
 -----------------------------------------------------------------------------------
    total drift:                                0.000590     -0.000264      0.001234


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -934.63201405 eV

  energy  without entropy=     -934.63201405  energy(sigma->0) =     -934.63201405
 
 d Force = 0.1403137E-03[ 0.112E-03, 0.169E-03]  d Energy = 0.1394466E-03 0.867E-06
 d Force = 0.2935600E+00[ 0.294E+00, 0.293E+00]  d Ewald  = 0.2935596E+00 0.342E-06


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.04: real time    0.05


--------------------------------------------------------------------------------------------------------


 stress matrix after NEB project (eV)
    -46.89252      0.54013     -0.02559
      0.54013    -43.93381     -0.22560
     -0.02559     -0.22560    -45.76199
  FORCES: max atom, RMS     0.021539    0.007679
  FORCE total and by dimension    0.088223    0.021233
  Stress total and by dimension   78.891915   46.892517
 Conjugate gradient step on ions:
 trial-energy change:   -0.000139  1 .order   -0.000140   -0.000169   -0.000112
  (g-gl).g = 0.230E-03      g.g   = 0.261E-03  gl.gl    = 0.501E-03
 g(Force)  = 0.261E-03   g(Stress)= 0.000E+00 ortho     = 0.286E-04
 gamma     =   0.45839
 trial     =   0.61724
 opt step  =   1.82238  (harmonic =   1.82238) maximal distance =0.00222915
 next E    =  -934.632124   (d E  =  -0.00025)


--------------------------------------------------------------------------------------------------------


    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   :      61328.09 KBytes
  max/ min on nodes  :       5748.05       4788.13

    ORTHCH:  cpu time    0.24: real time    0.24
     LOOP+:  cpu time    9.02: real time    9.06


----------------------------------------- Iteration   89(   1)  ---------------------------------------


    POTLOK:  cpu time    0.03: real time    0.03
    SETDIJ:  cpu time    0.01: real time    0.01
     EDDAV:  cpu time    1.74: real time    1.75
       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    1.83: real time    1.83

 eigenvalue-minimisations  :  4176
 total energy-change (2. order) : 0.5773200E-03  (-0.3400530E-01)
 number of electron     863.9999970 magnetization 
 augmentation part      122.8595929 magnetization 

 Broyden mixing:
  rms(total) = 0.12178E-01    rms(broyden)= 0.12122E-01
  rms(prec ) = 0.12391E-01
  weight for this iteration     100.00

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      3158.96111844
  Ewald energy   TEWEN  =    -49543.64833453
  -Hartree energ DENC   =    -17288.27762756
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      3631.57705300
  PAW double counting   =    101748.00199928  -101744.25416340
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -8039.67776655
  atomic energy  EATOM  =     67142.68628395
  ---------------------------------------------------
  free energy    TOTEN  =      -934.63143738 eV

  energy without entropy =     -934.63143738  energy(sigma->0) =     -934.63143738


--------------------------------------------------------------------------------------------------------




----------------------------------------- Iteration   89(   2)  ---------------------------------------


    POTLOK:  cpu time    0.03: real time    0.03
    SETDIJ:  cpu time    0.01: real time    0.01
    EDDIAG:  cpu time    0.34: real time    0.34
  RMM-DIIS:  cpu time    0.73: real time    0.73
    ORTHCH:  cpu time    0.12: real time    0.12
       DOS:  cpu time    0.00: real time    0.00
    CHARGE:  cpu time    0.04: real time    0.04
    MIXING:  cpu time    0.00: real time    0.00
    --------------------------------------------
      LOOP:  cpu time    1.27: real time    1.27

 eigenvalue-minimisations  :  4176
 total energy-change (2. order) :-0.7869854E-03  (-0.8861222E-03)
 number of electron     863.9999970 magnetization 
 augmentation part      122.8598077 magnetization 

 Broyden mixing:
  rms(total) = 0.47639E-02    rms(broyden)= 0.47455E-02
  rms(prec ) = 0.50089E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.9685
  0.9685

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      3158.96111844
  Ewald energy   TEWEN  =    -49543.64833453
  -Hartree energ DENC   =    -17288.18941454
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      3631.57119986
  PAW double counting   =    101741.63404958  -101737.88650491
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -8039.76062221
  atomic energy  EATOM  =     67142.68628395
  ---------------------------------------------------
  free energy    TOTEN  =      -934.63222436 eV

  energy without entropy =     -934.63222436  energy(sigma->0) =     -934.63222436


--------------------------------------------------------------------------------------------------------




----------------------------------------- Iteration   89(   3)  ---------------------------------------


    POTLOK:  cpu time    0.03: real time    0.03
    SETDIJ:  cpu time    0.01: real time    0.01
    EDDIAG:  cpu time    0.34: real time    0.34
  RMM-DIIS:  cpu time    0.89: real time    0.89
    ORTHCH:  cpu time    0.12: real time    0.12
       DOS:  cpu time    0.00: real time    0.00
    CHARGE:  cpu time    0.05: real time    0.05
    MIXING:  cpu time    0.00: real time    0.00
    --------------------------------------------
      LOOP:  cpu time    1.43: real time    1.44

 eigenvalue-minimisations  :  5046
 total energy-change (2. order) : 0.5871101E-04  (-0.2848367E-04)
 number of electron     863.9999970 magnetization 
 augmentation part      122.8596992 magnetization 

 Broyden mixing:
  rms(total) = 0.30066E-02    rms(broyden)= 0.30041E-02
  rms(prec ) = 0.31774E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.6640
  1.0500  2.2780

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      3158.96111844
  Ewald energy   TEWEN  =    -49543.64833453
  -Hartree energ DENC   =    -17288.18435069
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      3631.57139215
  PAW double counting   =    101740.26163636  -101736.51312165
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -8039.76678967
  atomic energy  EATOM  =     67142.68628395
  ---------------------------------------------------
  free energy    TOTEN  =      -934.63216565 eV

  energy without entropy =     -934.63216565  energy(sigma->0) =     -934.63216565


--------------------------------------------------------------------------------------------------------




----------------------------------------- Iteration   89(   4)  ---------------------------------------


    POTLOK:  cpu time    0.03: real time    0.03
    SETDIJ:  cpu time    0.01: real time    0.01
    EDDIAG:  cpu time    0.34: real time    0.34
  RMM-DIIS:  cpu time    0.79: real time    0.79
    ORTHCH:  cpu time    0.12: real time    0.12
       DOS:  cpu time    0.00: real time    0.00
    CHARGE:  cpu time    0.04: real time    0.04
    MIXING:  cpu time    0.00: real time    0.00
    --------------------------------------------
      LOOP:  cpu time    1.33: real time    1.34

 eigenvalue-minimisations  :  4372
 total energy-change (2. order) : 0.1584302E-04  (-0.1509801E-04)
 number of electron     863.9999970 magnetization 
 augmentation part      122.8594151 magnetization 

 Broyden mixing:
  rms(total) = 0.95418E-03    rms(broyden)= 0.95307E-03
  rms(prec ) = 0.10072E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.3294
  2.2493  0.9640  0.7750

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      3158.96111844
  Ewald energy   TEWEN  =    -49543.64833453
  -Hartree energ DENC   =    -17288.18221086
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      3631.57202377
  PAW double counting   =    101738.18043424  -101734.42996232
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -8039.77150250
  atomic energy  EATOM  =     67142.68628395
  ---------------------------------------------------
  free energy    TOTEN  =      -934.63214981 eV

  energy without entropy =     -934.63214981  energy(sigma->0) =     -934.63214981


--------------------------------------------------------------------------------------------------------




----------------------------------------- Iteration   89(   5)  ---------------------------------------


    POTLOK:  cpu time    0.03: real time    0.03
    SETDIJ:  cpu time    0.01: real time    0.01
    EDDIAG:  cpu time    0.34: real time    0.34
  RMM-DIIS:  cpu time    0.91: real time    0.91
    ORTHCH:  cpu time    0.12: real time    0.12
       DOS:  cpu time    0.00: real time    0.00
    CHARGE:  cpu time    0.04: real time    0.05
    MIXING:  cpu time    0.00: real time    0.00
    --------------------------------------------
      LOOP:  cpu time    1.45: real time    1.46

 eigenvalue-minimisations  :  4955
 total energy-change (2. order) : 0.2269720E-05  (-0.1154145E-05)
 number of electron     863.9999970 magnetization 
 augmentation part      122.8594279 magnetization 

 Broyden mixing:
  rms(total) = 0.58199E-03    rms(broyden)= 0.58191E-03
  rms(prec ) = 0.61144E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.4486
  2.2193  0.8741  1.3505  1.3505

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      3158.96111844
  Ewald energy   TEWEN  =    -49543.64833453
  -Hartree energ DENC   =    -17288.17613466
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      3631.57151141
  PAW double counting   =    101737.97318040  -101734.22243007
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -8039.77734247
  atomic energy  EATOM  =     67142.68628395
  ---------------------------------------------------
  free energy    TOTEN  =      -934.63214754 eV

  energy without entropy =     -934.63214754  energy(sigma->0) =     -934.63214754


--------------------------------------------------------------------------------------------------------




----------------------------------------- Iteration   89(   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    0.86: real time    0.87
    ORTHCH:  cpu time    0.12: real time    0.12
       DOS:  cpu time    0.00: real time    0.00
    CHARGE:  cpu time    0.04: real time    0.04
    MIXING:  cpu time    0.00: real time    0.00
    --------------------------------------------
      LOOP:  cpu time    1.41: real time    1.42

 eigenvalue-minimisations  :  4697
 total energy-change (2. order) :-0.4639878E-06  (-0.1151852E-05)
 number of electron     863.9999970 magnetization 
 augmentation part      122.8595259 magnetization 

 Broyden mixing:
  rms(total) = 0.29272E-03    rms(broyden)= 0.29236E-03
  rms(prec ) = 0.31304E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.3917
  2.4017  1.0608  1.0608  1.2176  1.2176

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      3158.96111844
  Ewald energy   TEWEN  =    -49543.64833453
  -Hartree energ DENC   =    -17288.17098536
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      3631.57098691
  PAW double counting   =    101737.48739086  -101733.73603414
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -8039.78257413
  atomic energy  EATOM  =     67142.68628395
  ---------------------------------------------------
  free energy    TOTEN  =      -934.63214800 eV

  energy without entropy =     -934.63214800  energy(sigma->0) =     -934.63214800


--------------------------------------------------------------------------------------------------------




----------------------------------------- Iteration   89(   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    0.55
    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    1.05

 eigenvalue-minimisations  :  2835
 total energy-change (2. order) : 0.1944136E-06  (-0.2282707E-06)
 number of electron     863.9999970 magnetization 
 augmentation part      122.8595259 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      3158.96111844
  Ewald energy   TEWEN  =    -49543.64833453
  -Hartree energ DENC   =    -17288.17508991
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      3631.57132373
  PAW double counting   =    101737.51424226  -101733.76288345
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -8039.77880829
  atomic energy  EATOM  =     67142.68628395
  ---------------------------------------------------
  free energy    TOTEN  =      -934.63214781 eV

  energy without entropy =     -934.63214781  energy(sigma->0) =     -934.63214781


--------------------------------------------------------------------------------------------------------




 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 -71.5153       2 -71.4678       3 -71.4772       4 -71.4773       5 -71.4687
       6 -71.5162       7 -71.5092       8 -71.4576       9 -71.4946      10 -71.4940
      11 -71.4583      12 -71.5097      13 -71.5012      14 -71.4569      15 -71.5067
      16 -71.5064      17 -71.4571      18 -71.5016      19 -71.4715      20 -71.4882
      21 -71.5025      22 -71.5022      23 -71.4879      24 -71.4712      25 -71.4890
      26 -71.4878      27 -71.5386      28 -71.5383      29 -71.4873      30 -71.4887
      31 -71.5034      32 -71.4815      33 -71.5169      34 -71.5159      35 -71.4818
      36 -71.5034      37 -71.7542      38 -71.7314      39 -71.6950      40 -71.6935
      41 -71.7310      42 -71.7534      43 -71.7376      44 -71.7282      45 -71.7065
      46 -71.7056      47 -71.7276      48 -71.7371      49 -71.7126      50 -71.7292
      51 -71.7052      52 -71.7042      53 -71.7288      54 -71.7120      55 -71.7000
      56 -71.6923      57 -71.6975      58 -71.6972      59 -71.6928      60 -71.7006
      61 -71.7541      62 -71.6912      63 -71.6945      64 -71.6950      65 -71.6915
      66 -71.7553      67 -71.7387      68 -71.6893      69 -71.6966      70 -71.6964
      71 -71.6900      72 -71.7398      73 -71.3127      74 -71.0873      75 -71.1486
      76 -71.1484      77 -71.0875      78 -71.3133      79 -44.6600      80 -44.5896
      81 -44.6184      82 -44.6179      83 -44.5901      84 -44.6604      85 -44.7041
      86 -44.5989      87 -44.6124      88 -44.6120      89 -44.5991      90 -44.7045
      91 -44.6249      92 -44.5830      93 -44.6289      94 -44.6287      95 -44.5829
      96 -44.6251      97 -44.7950      98 -44.9496      99 -44.8803     100 -44.9487
     101 -44.7946     102 -44.8794     103 -44.8321     104 -44.8638     105 -44.9029
     106 -44.9033     107 -44.8644     108 -44.8331     109 -86.5598     110 -86.5404
     111 -86.5347     112 -86.5344     113 -86.5408     114 -86.5603     115 -86.5846
     116 -86.5385     117 -86.5386     118 -86.5383     119 -86.5389     120 -86.5847
     121 -86.5690     122 -86.5373     123 -86.5463     124 -86.5459     125 -86.5372
     126 -86.5696     127 -35.7968     128 -35.7653     129 -36.1981     130 -36.1977
     131 -35.7652     132 -35.7973
 
 
 
 E-fermi :   2.0557     XC(G=0): -10.0062     alpha+bet :-11.5698


 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -36.0563      2.00000
      2     -36.0555      2.00000
      3     -36.0182      2.00000
      4     -36.0178      2.00000
      5     -35.9950      2.00000
      6     -35.9942      2.00000
      7     -35.9856      2.00000
      8     -35.9850      2.00000
      9     -35.9515      2.00000
     10     -35.9506      2.00000
     11     -35.9171      2.00000
     12     -35.9167      2.00000
     13     -35.8237      2.00000
     14     -35.8233      2.00000
     15     -35.7884      2.00000
     16     -35.7880      2.00000
     17     -35.7545      2.00000
     18     -35.7543      2.00000
     19     -35.7518      2.00000
     20     -35.7516      2.00000
     21     -35.7414      2.00000
     22     -35.7410      2.00000
     23     -35.7369      2.00000
     24     -35.7365      2.00000
     25     -35.7221      2.00000
     26     -35.7214      2.00000
     27     -35.7135      2.00000
     28     -35.7130      2.00000
     29     -35.7069      2.00000
     30     -35.7063      2.00000
     31     -18.3213      2.00000
     32     -18.2992      2.00000
     33     -18.2933      2.00000
     34     -18.2864      2.00000
     35     -18.2712      2.00000
     36     -18.2583      2.00000
     37     -18.2529      2.00000
     38     -18.2464      2.00000
     39     -18.2457      2.00000
     40     -18.2226      2.00000
     41     -18.2205      2.00000
     42     -18.1691      2.00000
     43     -18.1679      2.00000
     44     -18.1568      2.00000
     45     -18.1505      2.00000
     46     -18.1501      2.00000
     47     -18.0720      2.00000
     48     -18.0629      2.00000
     49     -17.5637      2.00000
     50     -17.4511      2.00000
     51     -17.4432      2.00000
     52     -17.3014      2.00000
     53     -17.2960      2.00000
     54     -17.2722      2.00000
     55     -17.2447      2.00000
     56     -17.2420      2.00000
     57     -17.2332      2.00000
     58     -17.2328      2.00000
     59     -17.2290      2.00000
     60     -17.2282      2.00000
     61     -17.2112      2.00000
     62     -17.1843      2.00000
     63     -17.1842      2.00000
     64     -17.1809      2.00000
     65     -17.1795      2.00000
     66     -17.1750      2.00000
     67     -17.1602      2.00000
     68     -17.1471      2.00000
     69     -17.1322      2.00000
     70     -17.1128      2.00000
     71     -17.1075      2.00000
     72     -17.1037      2.00000
     73     -17.0883      2.00000
     74     -17.0842      2.00000
     75     -17.0822      2.00000
     76     -17.0781      2.00000
     77     -17.0750      2.00000
     78     -17.0719      2.00000
     79     -17.0693      2.00000
     80     -17.0553      2.00000
     81     -17.0522      2.00000
     82     -17.0467      2.00000
     83     -17.0451      2.00000
     84     -17.0377      2.00000
     85     -17.0365      2.00000
     86     -17.0288      2.00000
     87     -17.0281      2.00000
     88     -17.0036      2.00000
     89     -16.9913      2.00000
     90     -16.9628      2.00000
     91     -16.9612      2.00000
     92     -16.9516      2.00000
     93     -16.9344      2.00000
     94     -16.9298      2.00000
     95     -16.9244      2.00000
     96     -16.9224      2.00000
     97     -16.9128      2.00000
     98     -16.8968      2.00000
     99     -16.8934      2.00000
    100     -16.8906      2.00000
    101     -16.8859      2.00000
    102     -16.8819      2.00000
    103     -16.8810      2.00000
    104     -16.8765      2.00000
    105     -16.8735      2.00000
    106     -16.8662      2.00000
    107     -16.8627      2.00000
    108     -16.8627      2.00000
    109     -16.8579      2.00000
    110     -16.8527      2.00000
    111     -16.8503      2.00000
    112     -16.8460      2.00000
    113     -16.8422      2.00000
    114     -16.8393      2.00000
    115     -16.8368      2.00000
    116     -16.8044      2.00000
    117     -16.8013      2.00000
    118     -16.7910      2.00000
    119     -16.7822      2.00000
    120     -16.7752      2.00000
    121     -16.7702      2.00000
    122     -16.7378      2.00000
    123     -16.7323      2.00000
    124     -16.6992      2.00000
    125     -16.6969      2.00000
    126     -16.6957      2.00000
    127     -16.6881      2.00000
    128     -16.6827      2.00000
    129     -16.6814      2.00000
    130     -16.6759      2.00000
    131     -16.6440      2.00000
    132     -16.6435      2.00000
    133     -16.6398      2.00000
    134     -16.6326      2.00000
    135     -16.6134      2.00000
    136     -16.6124      2.00000
    137     -16.5954      2.00000
    138     -16.5907      2.00000
    139     -15.5861      2.00000
    140     -15.4442      2.00000
    141     -15.4423      2.00000
    142     -15.4337      2.00000
    143     -15.4235      2.00000
    144     -15.3883      2.00000
    145     -15.3816      2.00000
    146     -15.3802      2.00000
    147     -15.3713      2.00000
    148     -15.3581      2.00000
    149     -15.3525      2.00000
    150     -15.3478      2.00000
    151     -15.3227      2.00000
    152     -15.3177      2.00000
    153     -15.3142      2.00000
    154     -15.3058      2.00000
    155     -15.2512      2.00000
    156     -15.2457      2.00000
    157     -15.2387      2.00000
    158     -15.2357      2.00000
    159     -15.2288      2.00000
    160     -15.2248      2.00000
    161     -15.2198      2.00000
    162     -15.2043      2.00000
    163     -15.2032      2.00000
    164     -15.1926      2.00000
    165     -15.1890      2.00000
    166     -15.1881      2.00000
    167     -15.1821      2.00000
    168     -15.1784      2.00000
    169     -15.1709      2.00000
    170     -15.1684      2.00000
    171     -15.1676      2.00000
    172     -15.1624      2.00000
    173     -15.1449      2.00000
    174     -15.1404      2.00000
    175     -15.1090      2.00000
    176     -15.0997      2.00000
    177     -15.0942      2.00000
    178     -15.0867      2.00000
    179     -15.0845      2.00000
    180     -15.0832      2.00000
    181     -15.0799      2.00000
    182     -15.0565      2.00000
    183     -15.0540      2.00000
    184     -15.0430      2.00000
    185     -15.0395      2.00000
    186     -15.0359      2.00000
    187     -15.0324      2.00000
    188     -15.0165      2.00000
    189     -15.0104      2.00000
    190     -14.9636      2.00000
    191     -14.9500      2.00000
    192     -14.9490      2.00000
    193     -14.9316      2.00000
    194     -14.8003      2.00000
    195     -14.7425      2.00000
    196     -14.7187      2.00000
    197     -14.6528      2.00000
    198     -14.6396      2.00000
    199      -5.3281      2.00000
    200      -5.1835      2.00000
    201      -5.1755      2.00000
    202      -5.0023      2.00000
    203      -4.9972      2.00000
    204      -4.9350      2.00000
    205      -4.9248      2.00000
    206      -4.9147      2.00000
    207      -4.9069      2.00000
    208      -4.9049      2.00000
    209      -4.8947      2.00000
    210      -4.8551      2.00000
    211      -4.8471      2.00000
    212      -4.8262      2.00000
    213      -4.8204      2.00000
    214      -4.8195      2.00000
    215      -4.8158      2.00000
    216      -4.8142      2.00000
    217      -3.2866      2.00000
    218      -3.1324      2.00000
    219      -3.0816      2.00000
    220      -3.0744      2.00000
    221      -3.0374      2.00000
    222      -3.0214      2.00000
    223      -3.0191      2.00000
    224      -3.0183      2.00000
    225      -3.0006      2.00000
    226      -2.9943      2.00000
    227      -2.9942      2.00000
    228      -2.9791      2.00000
    229      -2.9765      2.00000
    230      -2.9721      2.00000
    231      -2.9637      2.00000
    232      -2.9322      2.00000
    233      -2.9282      2.00000
    234      -2.9267      2.00000
    235      -2.8665      2.00000
    236      -2.8413      2.00000
    237      -2.8160      2.00000
    238      -2.7802      2.00000
    239      -2.7731      2.00000
    240      -2.7536      2.00000
    241      -2.7484      2.00000
    242      -2.7165      2.00000
    243      -2.6922      2.00000
    244      -2.6599      2.00000
    245      -2.6512      2.00000
    246      -2.6409      2.00000
    247      -2.6399      2.00000
    248      -2.6336      2.00000
    249      -2.6053      2.00000
    250      -2.6010      2.00000
    251      -2.5736      2.00000
    252      -2.5596      2.00000
    253      -2.5521      2.00000
    254      -2.5485      2.00000
    255      -2.5444      2.00000
    256      -2.5440      2.00000
    257      -2.4885      2.00000
    258      -2.4789      2.00000
    259      -2.4713      2.00000
    260      -2.4647      2.00000
    261      -2.4613      2.00000
    262      -2.4527      2.00000
    263      -2.4400      2.00000
    264      -2.4371      2.00000
    265      -2.4187      2.00000
    266      -2.4183      2.00000
    267      -2.4143      2.00000
    268      -2.4128      2.00000
    269      -2.4021      2.00000
    270      -2.3544      2.00000
    271      -2.3386      2.00000
    272      -2.3177      2.00000
    273      -2.3153      2.00000
    274      -2.1510      2.00000
    275      -1.8717      2.00000
    276      -1.7632      2.00000
    277      -1.1069      2.00000
    278      -1.0895      2.00000
    279      -1.0836      2.00000
    280      -1.0626      2.00000
    281      -1.0434      2.00000
    282      -1.0077      2.00000
    283      -0.8859      2.00000
    284      -0.8710      2.00000
    285      -0.8681      2.00000
    286      -0.8612      2.00000
    287      -0.7923      2.00000
    288      -0.7848      2.00000
    289      -0.7419      2.00000
    290      -0.7396      2.00000
    291      -0.7178      2.00000
    292      -0.6933      2.00000
    293      -0.6841      2.00000
    294      -0.6785      2.00000
    295      -0.6742      2.00000
    296      -0.6687      2.00000
    297      -0.6599      2.00000
    298      -0.6138      2.00000
    299      -0.5281      2.00000
    300      -0.5182      2.00000
    301      -0.5114      2.00000
    302      -0.5093      2.00000
    303      -0.5065      2.00000
    304      -0.4957      2.00000
    305      -0.4895      2.00000
    306      -0.4673      2.00000
    307      -0.4632      2.00000
    308      -0.4625      2.00000
    309      -0.4584      2.00000
    310      -0.4494      2.00000
    311      -0.4376      2.00000
    312      -0.4040      2.00000
    313      -0.3980      2.00000
    314      -0.3879      2.00000
    315      -0.3668      2.00000
    316      -0.3533      2.00000
    317      -0.3532      2.00000
    318      -0.3479      2.00000
    319      -0.3452      2.00000
    320      -0.3329      2.00000
    321      -0.3127      2.00000
    322      -0.3111      2.00000
    323      -0.3016      2.00000
    324      -0.2765      2.00000
    325      -0.2641      2.00000
    326      -0.2638      2.00000
    327      -0.2585      2.00000
    328      -0.2464      2.00000
    329      -0.0635      2.00000
    330      -0.0545      2.00000
    331       0.0131      2.00000
    332       0.0197      2.00000
    333       0.0389      2.00000
    334       0.0447      2.00000
    335       0.0475      2.00000
    336       0.0495      2.00000
    337       0.0517      2.00000
    338       0.0941      2.00000
    339       0.1020      2.00000
    340       0.1198      2.00000
    341       0.1227      2.00000
    342       0.1294      2.00000
    343       0.1404      2.00000
    344       0.1772      2.00000
    345       0.1798      2.00000
    346       0.1820      2.00000
    347       0.1938      2.00000
    348       0.1988      2.00000
    349       0.2024      2.00000
    350       0.2046      2.00000
    351       0.2344      2.00000
    352       0.2365      2.00000
    353       0.2554      2.00000
    354       0.2691      2.00000
    355       0.2720      2.00000
    356       0.2821      2.00000
    357       0.2874      2.00000
    358       0.3065      2.00000
    359       0.3766      2.00000
    360       0.3909      2.00000
    361       0.3999      2.00000
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    364       0.4633      2.00000
    365       0.4706      2.00000
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    368       0.8795      2.00000
    369       0.9236      2.00000
    370       0.9370      2.00000
    371       0.9531      2.00000
    372       0.9676      2.00000
    373       0.9736      2.00000
    374       0.9740      2.00000
    375       0.9905      2.00000
    376       0.9966      2.00000
    377       1.0216      2.00000
    378       1.0339      2.00000
    379       1.0644      2.00000
    380       1.1184      2.00000
    381       1.1382      2.00000
    382       1.1850      2.00000
    383       1.1944      2.00000
    384       1.2070      2.00000
    385       1.2400      2.00000
    386       1.2460      2.00000
    387       1.2514      2.00000
    388       1.2539      2.00000
    389       1.2567      2.00000
    390       1.2609      2.00000
    391       1.2644      2.00000
    392       1.2677      2.00000
    393       1.2970      2.00000
    394       1.3051      2.00000
    395       1.3078      2.00000
    396       1.3099      2.00000
    397       1.3133      2.00000
    398       1.3362      2.00000
    399       1.3583      2.00000
    400       1.3775      2.00000
    401       1.3860      2.00000
    402       1.3927      2.00000
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    404       1.4235      2.00000
    405       1.4280      2.00000
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    410       1.5252      2.00000
    411       1.5363      2.00000
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    413       1.5632      2.00000
    414       1.5801      2.00000
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    429       1.7736      2.00000
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    431       1.8048      2.00000
    432       1.8088      2.00000
    433       7.1078      0.00000
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    436       8.1726      0.00000
    437       8.3968      0.00000
    438       8.4750      0.00000
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    440       8.5071      0.00000
    441       8.5456      0.00000
    442       8.5705      0.00000
    443       8.5746      0.00000
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    446       8.6385      0.00000
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    450       8.7044      0.00000
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    455       8.7396      0.00000
    456       8.7715      0.00000
    457       8.8674      0.00000
    458       8.9260      0.00000
    459       8.9298      0.00000
    460       8.9560      0.00000
    461       9.0201      0.00000
    462       9.0335      0.00000
    463       9.0345      0.00000
    464       9.0416      0.00000
    465       9.0541      0.00000
    466       9.0640      0.00000
    467       9.0647      0.00000
    468       9.0849      0.00000
    469       9.0980      0.00000
    470       9.1375      0.00000
    471       9.1467      0.00000
    472       9.1701      0.00000
    473       9.1840      0.00000
    474       9.2061      0.00000
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    476       9.2388      0.00000
    477       9.2413      0.00000
    478       9.2503      0.00000
    479       9.2514      0.00000
    480       9.2604      0.00000
    481       9.2746      0.00000
    482       9.2757      0.00000
    483       9.2863      0.00000
    484       9.2921      0.00000
    485       9.3075      0.00000
    486       9.3367      0.00000
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    488       9.3723      0.00000
    489       9.3853      0.00000
    490       9.4678      0.00000
    491       9.5025      0.00000
    492       9.5052      0.00000
    493       9.5111      0.00000
    494       9.5122      0.00000
    495       9.5141      0.00000
    496       9.5387      0.00000
    497       9.5402      0.00000
    498       9.5479      0.00000
    499       9.5615      0.00000
    500       9.5669      0.00000
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    502       9.5744      0.00000
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    508       9.6440      0.00000
    509       9.6502      0.00000
    510       9.6549      0.00000
    511       9.6607      0.00000
    512       9.6840      0.00000
    513       9.6963      0.00000
    514       9.7065      0.00000
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    517       9.7337      0.00000
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    519       9.7689      0.00000
    520       9.7910      0.00000
    521       9.8168      0.00000
    522       9.8247      0.00000

 k-point     2 :       0.5000    0.0000    0.0000
  band No.  band energies     occupation 
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      2     -36.0555      2.00000
      3     -36.0182      2.00000
      4     -36.0178      2.00000
      5     -35.9950      2.00000
      6     -35.9942      2.00000
      7     -35.9856      2.00000
      8     -35.9850      2.00000
      9     -35.9515      2.00000
     10     -35.9506      2.00000
     11     -35.9171      2.00000
     12     -35.9167      2.00000
     13     -35.8237      2.00000
     14     -35.8233      2.00000
     15     -35.7884      2.00000
     16     -35.7880      2.00000
     17     -35.7545      2.00000
     18     -35.7543      2.00000
     19     -35.7518      2.00000
     20     -35.7516      2.00000
     21     -35.7414      2.00000
     22     -35.7410      2.00000
     23     -35.7369      2.00000
     24     -35.7365      2.00000
     25     -35.7221      2.00000
     26     -35.7214      2.00000
     27     -35.7135      2.00000
     28     -35.7130      2.00000
     29     -35.7069      2.00000
     30     -35.7063      2.00000
     31     -18.3133      2.00000
     32     -18.3094      2.00000
     33     -18.2904      2.00000
     34     -18.2895      2.00000
     35     -18.2799      2.00000
     36     -18.2780      2.00000
     37     -18.2543      2.00000
     38     -18.2512      2.00000
     39     -18.2331      2.00000
     40     -18.2313      2.00000
     41     -18.2134      2.00000
     42     -18.2083      2.00000
     43     -18.1649      2.00000
     44     -18.1587      2.00000
     45     -18.1245      2.00000
     46     -18.1220      2.00000
     47     -18.1213      2.00000
     48     -18.0260      2.00000
     49     -17.4143      2.00000
     50     -17.3928      2.00000
     51     -17.3691      2.00000
     52     -17.3671      2.00000
     53     -17.3489      2.00000
     54     -17.3418      2.00000
     55     -17.2670      2.00000
     56     -17.2527      2.00000
     57     -17.2401      2.00000
     58     -17.2351      2.00000
     59     -17.2246      2.00000
     60     -17.2147      2.00000
     61     -17.2123      2.00000
     62     -17.2051      2.00000
     63     -17.1865      2.00000
     64     -17.1825      2.00000
     65     -17.1807      2.00000
     66     -17.1625      2.00000
     67     -17.1497      2.00000
     68     -17.1473      2.00000
     69     -17.1370      2.00000
     70     -17.1289      2.00000
     71     -17.1228      2.00000
     72     -17.1181      2.00000
     73     -17.1147      2.00000
     74     -17.1085      2.00000
     75     -17.1082      2.00000
     76     -17.0873      2.00000
     77     -17.0774      2.00000
     78     -17.0596      2.00000
     79     -17.0541      2.00000
     80     -17.0476      2.00000
     81     -17.0452      2.00000
     82     -17.0438      2.00000
     83     -17.0405      2.00000
     84     -17.0294      2.00000
     85     -17.0191      2.00000
     86     -17.0187      2.00000
     87     -17.0063      2.00000
     88     -16.9909      2.00000
     89     -16.9882      2.00000
     90     -16.9743      2.00000
     91     -16.9591      2.00000
     92     -16.9454      2.00000
     93     -16.9358      2.00000
     94     -16.9251      2.00000
     95     -16.9242      2.00000
     96     -16.9163      2.00000
     97     -16.9095      2.00000
     98     -16.9001      2.00000
     99     -16.8988      2.00000
    100     -16.8984      2.00000
    101     -16.8924      2.00000
    102     -16.8922      2.00000
    103     -16.8834      2.00000
    104     -16.8774      2.00000
    105     -16.8742      2.00000
    106     -16.8735      2.00000
    107     -16.8701      2.00000
    108     -16.8649      2.00000
    109     -16.8530      2.00000
    110     -16.8492      2.00000
    111     -16.8477      2.00000
    112     -16.8400      2.00000
    113     -16.8370      2.00000
    114     -16.8287      2.00000
    115     -16.8213      2.00000
    116     -16.8022      2.00000
    117     -16.7977      2.00000
    118     -16.7920      2.00000
    119     -16.7797      2.00000
    120     -16.7784      2.00000
    121     -16.7769      2.00000
    122     -16.7660      2.00000
    123     -16.7345      2.00000
    124     -16.7275      2.00000
    125     -16.7117      2.00000
    126     -16.7098      2.00000
    127     -16.6829      2.00000
    128     -16.6778      2.00000
    129     -16.6627      2.00000
    130     -16.6607      2.00000
    131     -16.6424      2.00000
    132     -16.6407      2.00000
    133     -16.6291      2.00000
    134     -16.6226      2.00000
    135     -16.6178      2.00000
    136     -16.6137      2.00000
    137     -16.6014      2.00000
    138     -16.5948      2.00000
    139     -15.5164      2.00000
    140     -15.4814      2.00000
    141     -15.4328      2.00000
    142     -15.4211      2.00000
    143     -15.4209      2.00000
    144     -15.4202      2.00000
    145     -15.3848      2.00000
    146     -15.3829      2.00000
    147     -15.3723      2.00000
    148     -15.3561      2.00000
    149     -15.3483      2.00000
    150     -15.3455      2.00000
    151     -15.3401      2.00000
    152     -15.3248      2.00000
    153     -15.3116      2.00000
    154     -15.3099      2.00000
    155     -15.3086      2.00000
    156     -15.2975      2.00000
    157     -15.2623      2.00000
    158     -15.2612      2.00000
    159     -15.2521      2.00000
    160     -15.2468      2.00000
    161     -15.2211      2.00000
    162     -15.2201      2.00000
    163     -15.2116      2.00000
    164     -15.2074      2.00000
    165     -15.1943      2.00000
    166     -15.1894      2.00000
    167     -15.1801      2.00000
    168     -15.1780      2.00000
    169     -15.1671      2.00000
    170     -15.1646      2.00000
    171     -15.1349      2.00000
    172     -15.1194      2.00000
    173     -15.1139      2.00000
    174     -15.1124      2.00000
    175     -15.1053      2.00000
    176     -15.0931      2.00000
    177     -15.0838      2.00000
    178     -15.0760      2.00000
    179     -15.0754      2.00000
    180     -15.0652      2.00000
    181     -15.0622      2.00000
    182     -15.0618      2.00000
    183     -15.0556      2.00000
    184     -15.0502      2.00000
    185     -15.0446      2.00000
    186     -15.0416      2.00000
    187     -15.0358      2.00000
    188     -15.0020      2.00000
    189     -14.9939      2.00000
    190     -14.9737      2.00000
    191     -14.9605      2.00000
    192     -14.9504      2.00000
    193     -14.9029      2.00000
    194     -14.7852      2.00000
    195     -14.7261      2.00000
    196     -14.7130      2.00000
    197     -14.6525      2.00000
    198     -14.6431      2.00000
    199      -5.1927      2.00000
    200      -5.1260      2.00000
    201      -5.0806      2.00000
    202      -5.0791      2.00000
    203      -5.0091      2.00000
    204      -5.0078      2.00000
    205      -4.9913      2.00000
    206      -4.9326      2.00000
    207      -4.9321      2.00000
    208      -4.9225      2.00000
    209      -4.9150      2.00000
    210      -4.9034      2.00000
    211      -4.8536      2.00000
    212      -4.8344      2.00000
    213      -4.8248      2.00000
    214      -4.7947      2.00000
    215      -4.7824      2.00000
    216      -4.7401      2.00000
    217      -3.3037      2.00000
    218      -3.2717      2.00000
    219      -3.2553      2.00000
    220      -3.2150      2.00000
    221      -3.2122      2.00000
    222      -3.2006      2.00000
    223      -3.1871      2.00000
    224      -3.0037      2.00000
    225      -2.9938      2.00000
    226      -2.9848      2.00000
    227      -2.9684      2.00000
    228      -2.9658      2.00000
    229      -2.9528      2.00000
    230      -2.9197      2.00000
    231      -2.8886      2.00000
    232      -2.8883      2.00000
    233      -2.8666      2.00000
    234      -2.8607      2.00000
    235      -2.8500      2.00000
    236      -2.8475      2.00000
    237      -2.8413      2.00000
    238      -2.8270      2.00000
    239      -2.8217      2.00000
    240      -2.7921      2.00000
    241      -2.7912      2.00000
    242      -2.7882      2.00000
    243      -2.7509      2.00000
    244      -2.6702      2.00000
    245      -2.6613      2.00000
    246      -2.6422      2.00000
    247      -2.6342      2.00000
    248      -2.6323      2.00000
    249      -2.6235      2.00000
    250      -2.6169      2.00000
    251      -2.5968      2.00000
    252      -2.5857      2.00000
    253      -2.5596      2.00000
    254      -2.5452      2.00000
    255      -2.4864      2.00000
    256      -2.4683      2.00000
    257      -2.4540      2.00000
    258      -2.4533      2.00000
    259      -2.4428      2.00000
    260      -2.4353      2.00000
    261      -2.4341      2.00000
    262      -2.4268      2.00000
    263      -2.4029      2.00000
    264      -2.3908      2.00000
    265      -2.3677      2.00000
    266      -2.3532      2.00000
    267      -2.3352      2.00000
    268      -2.3341      2.00000
    269      -2.3219      2.00000
    270      -2.3204      2.00000
    271      -2.2944      2.00000
    272      -2.2752      2.00000
    273      -2.2089      2.00000
    274      -2.1225      2.00000
    275      -1.8735      2.00000
    276      -1.7372      2.00000
    277      -1.0577      2.00000
    278      -0.9923      2.00000
    279      -0.9869      2.00000
    280      -0.9840      2.00000
    281      -0.9791      2.00000
    282      -0.9625      2.00000
    283      -0.9458      2.00000
    284      -0.8427      2.00000
    285      -0.8388      2.00000
    286      -0.8190      2.00000
    287      -0.7997      2.00000
    288      -0.7923      2.00000
    289      -0.7877      2.00000
    290      -0.7800      2.00000
    291      -0.7559      2.00000
    292      -0.6751      2.00000
    293      -0.6675      2.00000
    294      -0.6165      2.00000
    295      -0.6141      2.00000
    296      -0.5855      2.00000
    297      -0.5776      2.00000
    298      -0.5632      2.00000
    299      -0.5620      2.00000
    300      -0.5537      2.00000
    301      -0.5490      2.00000
    302      -0.5451      2.00000
    303      -0.5448      2.00000
    304      -0.4858      2.00000
    305      -0.4854      2.00000
    306      -0.4819      2.00000
    307      -0.4758      2.00000
    308      -0.4692      2.00000
    309      -0.4593      2.00000
    310      -0.4536      2.00000
    311      -0.4396      2.00000
    312      -0.4278      2.00000
    313      -0.4181      2.00000
    314      -0.3945      2.00000
    315      -0.3941      2.00000
    316      -0.3563      2.00000
    317      -0.3495      2.00000
    318      -0.3273      2.00000
    319      -0.3195      2.00000
    320      -0.3159      2.00000
    321      -0.3134      2.00000
    322      -0.2958      2.00000
    323      -0.2771      2.00000
    324      -0.2519      2.00000
    325      -0.2494      2.00000
    326      -0.2440      2.00000
    327      -0.2142      2.00000
    328      -0.1956      2.00000
    329      -0.1909      2.00000
    330      -0.1487      2.00000
    331      -0.1029      2.00000
    332      -0.0949      2.00000
    333      -0.0474      2.00000
    334      -0.0459      2.00000
    335      -0.0448      2.00000
    336      -0.0436      2.00000
    337       0.0298      2.00000
    338       0.0471      2.00000
    339       0.0687      2.00000
    340       0.0908      2.00000
    341       0.0993      2.00000
    342       0.1118      2.00000
    343       0.1453      2.00000
    344       0.1472      2.00000
    345       0.1670      2.00000
    346       0.1722      2.00000
    347       0.1766      2.00000
    348       0.1842      2.00000
    349       0.2092      2.00000
    350       0.2139      2.00000
    351       0.2325      2.00000
    352       0.2334      2.00000
    353       0.2779      2.00000
    354       0.2986      2.00000
    355       0.3204      2.00000
    356       0.3328      2.00000
    357       0.3381      2.00000
    358       0.4226      2.00000
    359       0.4345      2.00000
    360       0.4466      2.00000
    361       0.4756      2.00000
    362       0.4903      2.00000
    363       0.5040      2.00000
    364       0.5049      2.00000
    365       0.5238      2.00000
    366       0.5659      2.00000
    367       0.8369      2.00000
    368       0.8785      2.00000
    369       0.9223      2.00000
    370       0.9234      2.00000
    371       0.9360      2.00000
    372       0.9679      2.00000
    373       0.9953      2.00000
    374       1.0240      2.00000
    375       1.0676      2.00000
    376       1.0749      2.00000
    377       1.0891      2.00000
    378       1.1047      2.00000
    379       1.1330      2.00000
    380       1.1338      2.00000
    381       1.1540      2.00000
    382       1.1550      2.00000
    383       1.1752      2.00000
    384       1.1865      2.00000
    385       1.2123      2.00000
    386       1.2156      2.00000
    387       1.2181      2.00000
    388       1.2213      2.00000
    389       1.2554      2.00000
    390       1.2603      2.00000
    391       1.2681      2.00000
    392       1.2703      2.00000
    393       1.2839      2.00000
    394       1.3099      2.00000
    395       1.3138      2.00000
    396       1.3221      2.00000
    397       1.3361      2.00000
    398       1.3368      2.00000
    399       1.3457      2.00000
    400       1.3663      2.00000
    401       1.3773      2.00000
    402       1.3882      2.00000
    403       1.4055      2.00000
    404       1.4169      2.00000
    405       1.4366      2.00000
    406       1.4467      2.00000
    407       1.4630      2.00000
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    409       1.4813      2.00000
    410       1.4896      2.00000
    411       1.5092      2.00000
    412       1.5097      2.00000
    413       1.5451      2.00000
    414       1.5533      2.00000
    415       1.5543      2.00000
    416       1.5606      2.00000
    417       1.5678      2.00000
    418       1.5778      2.00000
    419       1.5787      2.00000
    420       1.6042      2.00000
    421       1.6124      2.00000
    422       1.6325      2.00000
    423       1.6453      2.00000
    424       1.6718      2.00000
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    426       1.7421      2.00000
    427       1.7648      2.00000
    428       1.7715      2.00000
    429       1.7937      2.00000
    430       1.8033      2.00000
    431       1.8079      2.00000
    432       1.8189      2.00000
    433       7.6562      0.00000
    434       8.1056      0.00000
    435       8.1351      0.00000
    436       8.1935      0.00000
    437       8.1947      0.00000
    438       8.4063      0.00000
    439       8.4472      0.00000
    440       8.4578      0.00000
    441       8.4606      0.00000
    442       8.4828      0.00000
    443       8.5161      0.00000
    444       8.5598      0.00000
    445       8.5639      0.00000
    446       8.6052      0.00000
    447       8.6372      0.00000
    448       8.6653      0.00000
    449       8.7024      0.00000
    450       8.7526      0.00000
    451       8.7650      0.00000
    452       8.7686      0.00000
    453       8.8111      0.00000
    454       8.8497      0.00000
    455       8.8688      0.00000
    456       8.8810      0.00000
    457       8.8868      0.00000
    458       8.8898      0.00000
    459       8.9156      0.00000
    460       8.9205      0.00000
    461       8.9494      0.00000
    462       8.9778      0.00000
    463       8.9872      0.00000
    464       8.9900      0.00000
    465       9.0239      0.00000
    466       9.0529      0.00000
    467       9.0832      0.00000
    468       9.0987      0.00000
    469       9.1209      0.00000
    470       9.1276      0.00000
    471       9.1464      0.00000
    472       9.1573      0.00000
    473       9.1587      0.00000
    474       9.1852      0.00000
    475       9.2245      0.00000
    476       9.2389      0.00000
    477       9.2390      0.00000
    478       9.2454      0.00000
    479       9.2535      0.00000
    480       9.2787      0.00000
    481       9.3141      0.00000
    482       9.3195      0.00000
    483       9.3257      0.00000
    484       9.3480      0.00000
    485       9.3608      0.00000
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    487       9.3682      0.00000
    488       9.3761      0.00000
    489       9.3804      0.00000
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    493       9.4264      0.00000
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    496       9.4549      0.00000
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    500       9.4842      0.00000
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    519       9.8058      0.00000
    520       9.8396      0.00000
    521       9.8427      0.00000
    522       9.8701      0.00000

 k-point     3 :       0.0000    0.5000    0.0000
  band No.  band energies     occupation 
      1     -36.0563      2.00000
      2     -36.0555      2.00000
      3     -36.0182      2.00000
      4     -36.0178      2.00000
      5     -35.9950      2.00000
      6     -35.9942      2.00000
      7     -35.9856      2.00000
      8     -35.9850      2.00000
      9     -35.9515      2.00000
     10     -35.9506      2.00000
     11     -35.9171      2.00000
     12     -35.9167      2.00000
     13     -35.8237      2.00000
     14     -35.8233      2.00000
     15     -35.7884      2.00000
     16     -35.7880      2.00000
     17     -35.7544      2.00000
     18     -35.7543      2.00000
     19     -35.7518      2.00000
     20     -35.7516      2.00000
     21     -35.7414      2.00000
     22     -35.7410      2.00000
     23     -35.7369      2.00000
     24     -35.7365      2.00000
     25     -35.7221      2.00000
     26     -35.7214      2.00000
     27     -35.7135      2.00000
     28     -35.7130      2.00000
     29     -35.7069      2.00000
     30     -35.7063      2.00000
     31     -18.3203      2.00000
     32     -18.3072      2.00000
     33     -18.2981      2.00000
     34     -18.2959      2.00000
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    200      -5.1261      2.00000
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    240      -2.8044      2.00000
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    245      -2.6574      2.00000
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    337       0.0250      2.00000
    338       0.0470      2.00000
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    340       0.0939      2.00000
    341       0.1133      2.00000
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    366       0.5643      2.00000
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    373       0.9906      2.00000
    374       1.0352      2.00000
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    384       1.1832      2.00000
    385       1.1859      2.00000
    386       1.2121      2.00000
    387       1.2246      2.00000
    388       1.2298      2.00000
    389       1.2437      2.00000
    390       1.2445      2.00000
    391       1.2580      2.00000
    392       1.2709      2.00000
    393       1.2944      2.00000
    394       1.2963      2.00000
    395       1.3082      2.00000
    396       1.3181      2.00000
    397       1.3341      2.00000
    398       1.3457      2.00000
    399       1.3497      2.00000
    400       1.3644      2.00000
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    402       1.3900      2.00000
    403       1.4070      2.00000
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    405       1.4354      2.00000
    406       1.4422      2.00000
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    411       1.5078      2.00000
    412       1.5170      2.00000
    413       1.5475      2.00000
    414       1.5498      2.00000
    415       1.5559      2.00000
    416       1.5670      2.00000
    417       1.5706      2.00000
    418       1.5812      2.00000
    419       1.5974      2.00000
    420       1.6011      2.00000
    421       1.6130      2.00000
    422       1.6329      2.00000
    423       1.6378      2.00000
    424       1.6579      2.00000
    425       1.6694      2.00000
    426       1.7401      2.00000
    427       1.7657      2.00000
    428       1.7818      2.00000
    429       1.7937      2.00000
    430       1.8023      2.00000
    431       1.8105      2.00000
    432       1.8178      2.00000
    433       7.6543      0.00000
    434       8.1108      0.00000
    435       8.1526      0.00000
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    438       8.4246      0.00000
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    443       8.5185      0.00000
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    450       8.7613      0.00000
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    452       8.7863      0.00000
    453       8.8261      0.00000
    454       8.8485      0.00000
    455       8.8661      0.00000
    456       8.8664      0.00000
    457       8.8921      0.00000
    458       8.9050      0.00000
    459       8.9208      0.00000
    460       8.9290      0.00000
    461       8.9413      0.00000
    462       8.9752      0.00000
    463       8.9794      0.00000
    464       8.9898      0.00000
    465       9.0292      0.00000
    466       9.0739      0.00000
    467       9.0757      0.00000
    468       9.0900      0.00000
    469       9.1293      0.00000
    470       9.1467      0.00000
    471       9.1478      0.00000
    472       9.1596      0.00000
    473       9.1603      0.00000
    474       9.1759      0.00000
    475       9.2171      0.00000
    476       9.2246      0.00000
    477       9.2329      0.00000
    478       9.2449      0.00000
    479       9.2608      0.00000
    480       9.2801      0.00000
    481       9.3052      0.00000
    482       9.3236      0.00000
    483       9.3264      0.00000
    484       9.3459      0.00000
    485       9.3541      0.00000
    486       9.3547      0.00000
    487       9.3668      0.00000
    488       9.3752      0.00000
    489       9.3888      0.00000
    490       9.4054      0.00000
    491       9.4108      0.00000
    492       9.4149      0.00000
    493       9.4350      0.00000
    494       9.4383      0.00000
    495       9.4442      0.00000
    496       9.4455      0.00000
    497       9.4581      0.00000
    498       9.4656      0.00000
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    500       9.4863      0.00000
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    502       9.5011      0.00000
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    504       9.5493      0.00000
    505       9.5557      0.00000
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    507       9.5837      0.00000
    508       9.6137      0.00000
    509       9.6421      0.00000
    510       9.6507      0.00000
    511       9.6729      0.00000
    512       9.6897      0.00000
    513       9.7071      0.00000
    514       9.7132      0.00000
    515       9.7354      0.00000
    516       9.7510      0.00000
    517       9.7635      0.00000
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    519       9.8076      0.00000
    520       9.8374      0.00000
    521       9.8424      0.00000
    522       9.8696      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
 12.378 -15.076   0.024  -0.065  -0.044  -0.030   0.081   0.055
-15.076  18.383  -0.030   0.082   0.056   0.038  -0.104  -0.070
  0.024  -0.030  -8.569   0.026   0.021  10.311  -0.034  -0.027
 -0.065   0.082   0.026  -8.644  -0.054  -0.034  10.411   0.073
 -0.044   0.056   0.021  -0.054  -8.602  -0.027   0.073  10.355
 -0.030   0.038  10.311  -0.034  -0.027 -12.258   0.046   0.037
  0.081  -0.104  -0.034  10.411   0.073   0.046 -12.392  -0.098
  0.055  -0.070  -0.027   0.073  10.355   0.037  -0.098 -12.318
 total augmentation occupancy for first ion, spin component:           1
  2.916   0.521  -0.089   0.245   0.169  -0.038   0.108   0.074
  0.521   0.138  -0.084   0.229   0.157  -0.021   0.060   0.041
 -0.089  -0.084   2.209  -0.037  -0.044   0.262  -0.036  -0.031
  0.245   0.229  -0.037   2.372   0.112  -0.036   0.374   0.081
  0.169   0.157  -0.044   0.112   2.263  -0.031   0.081   0.309
 -0.038  -0.021   0.262  -0.036  -0.031   0.035  -0.011  -0.009
  0.108   0.060  -0.036   0.374   0.081  -0.011   0.069   0.024
  0.074   0.041  -0.031   0.081   0.309  -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    0.44: real time    0.44
    STRESS:  cpu time    1.33: real time    1.33
    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  3158.96112  3158.96112  3158.96112
  Ewald  -16826.95903-16858.13753-15859.02060    17.08728    38.24043   -46.62031
  Hartree  5624.89184  5606.82491  6056.45967     8.61686    21.86959    -9.10249
  E(xc)   -4053.11316 -4053.25160 -4048.52970     0.05972     0.02850    -0.27816
  Local   -2058.98321 -2015.76524 -3380.14931   -24.85111   -60.07591    38.60980
  n-local -2180.15224 -2181.00557 -2195.69383    -0.16882     0.45774     0.86413
  augment  1163.89460  1164.38832  1164.16016     0.00046    -0.05277     1.00563
  Kinetic 15124.54459 15134.00880 15057.95226    -0.18685    -0.73098    15.53791
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total     -46.91549   -43.97678   -45.86023     0.55754    -0.26340     0.01650
  in kB     -45.87740   -43.00371   -44.84548     0.54521    -0.25757     0.01614
  external pressure =      -44.58 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
 -----------------------------------------------------------------------------------------------
   0.860E+02 -.107E+01 0.100E+03   -.104E+03 0.108E+02 -.127E+03   0.179E+02 -.977E+01 0.264E+02   -.101E-03 -.358E-03 0.256E-04
   0.846E+02 -.232E+01 0.913E+02   -.100E+03 0.135E+02 -.119E+03   0.158E+02 -.112E+02 0.275E+02   -.367E-03 -.396E-03 0.189E-03
   0.938E+02 0.550E+01 0.112E+03   -.112E+03 0.330E+01 -.139E+03   0.183E+02 -.880E+01 0.267E+02   -.553E-03 -.514E-03 0.512E-03
   -.937E+02 -.550E+01 -.112E+03   0.112E+03 -.329E+01 0.139E+03   -.183E+02 0.879E+01 -.267E+02   0.541E-03 0.508E-03 -.579E-03
   -.846E+02 0.232E+01 -.913E+02   0.100E+03 -.135E+02 0.119E+03   -.158E+02 0.112E+02 -.275E+02   0.329E-03 0.394E-03 -.209E-03
   -.860E+02 0.106E+01 -.100E+03   0.104E+03 -.108E+02 0.127E+03   -.179E+02 0.977E+01 -.264E+02   0.103E-03 0.344E-03 -.790E-05
   -.437E+02 0.733E+02 0.998E+02   0.431E+02 -.923E+02 -.128E+03   0.634E+00 0.190E+02 0.278E+02   -.326E-03 0.317E-04 -.454E-03
   -.402E+02 0.732E+02 0.928E+02   0.384E+02 -.920E+02 -.121E+03   0.179E+01 0.188E+02 0.278E+02   -.219E-03 0.283E-03 -.398E-03
   -.508E+02 0.770E+02 0.112E+03   0.515E+02 -.966E+02 -.139E+03   -.665E+00 0.196E+02 0.271E+02   -.704E-03 0.369E-03 -.220E-03
   0.509E+02 -.770E+02 -.112E+03   -.515E+02 0.966E+02 0.139E+03   0.670E+00 -.196E+02 -.271E+02   0.718E-03 -.368E-03 0.220E-03
   0.402E+02 -.732E+02 -.928E+02   -.384E+02 0.920E+02 0.121E+03   -.179E+01 -.188E+02 -.278E+02   0.236E-03 -.293E-03 0.382E-03
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   -.314E+02 0.294E+02 -.946E+01   0.304E+02 -.299E+02 0.935E+01   0.102E+01 0.474E+00 0.114E+00   0.438E-04 0.322E-04 -.296E-03
   -.303E+02 0.278E+02 0.761E+01   0.290E+02 -.284E+02 -.747E+01   0.129E+01 0.529E+00 -.132E+00   0.131E-04 0.123E-04 0.704E-04
   -.300E+02 0.294E+02 0.378E+01   0.289E+02 -.301E+02 -.366E+01   0.117E+01 0.659E+00 -.110E+00   -.358E-04 0.594E-04 -.106E-04
   -.181E+01 -.118E+00 0.722E+02   0.210E+01 0.146E+00 -.800E+02   -.281E+00 -.271E-01 0.784E+01   0.105E-04 -.999E-05 -.442E-04
   0.259E+00 0.634E-01 -.706E+02   -.279E+00 -.655E-01 0.785E+02   0.177E-01 0.273E-02 -.789E+01   -.247E-04 0.924E-05 0.449E-04
   0.219E+02 0.111E+01 -.648E+02   -.251E+02 -.137E+01 0.718E+02   0.320E+01 0.263E+00 -.709E+01   -.468E-05 0.192E-06 0.219E-04
   -.218E+02 -.111E+01 0.648E+02   0.250E+02 0.137E+01 -.719E+02   -.319E+01 -.262E+00 0.710E+01   0.925E-06 0.210E-05 -.221E-04
   -.255E+00 -.638E-01 0.706E+02   0.275E+00 0.660E-01 -.785E+02   -.170E-01 -.279E-02 0.789E+01   0.226E-04 -.953E-05 -.495E-04
   0.182E+01 0.114E+00 -.722E+02   -.211E+01 -.141E+00 0.800E+02   0.282E+00 0.265E-01 -.784E+01   -.125E-04 0.117E-04 0.317E-04
 -----------------------------------------------------------------------------------------------
   0.602E-01 0.115E-01 0.363E-02   -.163E-12 0.431E-12 0.810E-12   -.583E-01 -.120E-01 -.383E-02   -.616E-04 -.663E-04 0.220E-04
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      2.80593      0.68405      0.50902         0.001231     -0.002571     -0.001202
      2.93665      0.74315      7.36708        -0.002199     -0.006111     -0.004536
      2.79395      0.65666     14.33446        -0.001553      0.001465     -0.005721
      1.98347      7.61575      6.40022         0.002134     -0.001864      0.005554
      1.84083      7.52925     13.36745         0.002767      0.005224      0.006245
      1.97183      7.58840     20.22540        -0.001360      0.002120      0.001339
      7.49345      2.16576      0.45188         0.000017     -0.001258      0.004572
      7.43639      2.19018      7.36124         0.001130     -0.001331      0.000099
      7.54066      2.13881     14.30427        -0.009206      0.008180      0.010231
     -2.76305      6.13362      6.43026         0.009669     -0.009128     -0.011551
     -2.65896      6.08223     13.37334        -0.000654      0.002600      0.001469
     -2.71594      6.10671     20.28265         0.000916      0.002109     -0.002962
      3.95504      5.39476      0.44460         0.008353      0.005854     -0.006144
      3.95144      5.34278      7.35396        -0.002331     -0.002848      0.006536
      3.94729      5.44686     14.29263         0.000296     -0.002891      0.002422
      0.83026      2.82555      6.44191        -0.000905      0.003066     -0.002485
      0.82605      2.92967     13.38061         0.001536      0.002677     -0.004656
      0.82251      2.87760     20.28999        -0.008607     -0.004983      0.004994
      1.85064      7.54299      3.89846        -0.005368      0.003172      0.004879
      1.95659      7.60309     10.87017        -0.001892     -0.003705     -0.002694
      1.84693      7.54222     17.72392        -0.003464     -0.003505      0.010722
      2.93044      0.73005      3.01047         0.003519      0.003472     -0.009890
      2.82089      0.66935      9.86440         0.002135      0.002842      0.002822
      2.92699      0.72952     16.83621         0.007115     -0.004209     -0.006967
     -2.69370      6.12951      3.93099        -0.002321      0.004784     -0.007322
     -2.80054      6.18412     10.87630        -0.000831      0.001043      0.007368
     -2.78794      6.18875     17.77943        -0.001234     -0.005499     -0.002156
      7.56542      2.08373      2.95517         0.001590      0.006632      0.000852
      7.57791      2.08836      9.85832         0.001365     -0.000649     -0.007944
      7.47144      2.14284     16.80352         0.002777     -0.003180      0.005039
      0.82996      2.88240      3.94122         0.002131      0.000762      0.004297
      0.83229      2.74043     10.88602         0.002020      0.000784      0.002425
      0.83792      2.77265     17.78768        -0.004759     -0.000846      0.000286
      3.93968      5.49971      2.94692         0.004014      0.000777     -0.001273
      3.94522      5.53185      9.84860        -0.002478     -0.000141     -0.002248
      3.94762      5.38993     16.79333        -0.002912     -0.001022     -0.005589
     -0.85330      4.03420      1.74086        -0.002537     -0.002886      0.005574
     -0.83994      4.02460      8.63743         0.004056      0.001939      0.003509
     -0.84836      4.03742     15.57734        -0.002625     -0.005679      0.004355
      5.62594      4.23498      5.15714         0.006473      0.008682     -0.004329
      5.61739      4.24776     12.09713        -0.000963      0.000927     -0.003367
      5.63082      4.23823     18.99368         0.006142      0.005681     -0.005555
      1.70739      5.51054      1.69548        -0.005143     -0.003373     -0.001956
      1.71204      5.54085      8.61110        -0.005348      0.000740     -0.004969
      1.70842      5.50976     15.54075        -0.004199     -0.007457     -0.001209
      3.06916      2.76266      5.19381         0.001854      0.007769      0.000849
      3.06547      2.73167     12.12350         0.003643      0.000070      0.005211
      3.07024      2.76199     19.03914         0.000748      0.005044      0.001370
     -0.87745      6.98733      1.73834        -0.003215      0.004305     -0.005189
     -0.87283      6.98697      8.62150         0.001018     -0.000783     -0.001286
     -0.85715      6.99467     15.56725         0.001642     -0.004781      0.002107
      5.63461      1.27781      5.16734        -0.000490      0.001515     -0.002195
      5.65039      1.28553     12.11302        -0.000788     -0.002320      0.001960
      5.65517      1.28517     18.99615         0.004017     -0.008584      0.005035
      5.02753      1.01497      1.66439        -0.004918     -0.004439      0.000169
      5.03661      1.01756      8.70253        -0.008251     -0.005934     -0.002162
      5.01144      1.03996     15.48788         0.010410      0.004595     -0.004163
     -0.23389      7.23249      5.24656        -0.010045     -0.005451      0.004425
     -0.25917      7.25496     12.03202         0.008629      0.005375      0.002424
     -0.24996      7.25754     19.07025         0.004356      0.003722      0.000341
      6.14650      3.80781      1.78403         0.008104     -0.009090      0.002239
      6.15300      3.84620      8.72928        -0.002592     -0.001900      0.004296
      6.14515      3.84328     15.53340         0.003308     -0.003526     -0.003124
     -1.36755      4.42908      5.20121        -0.000578      0.002856      0.002561
     -1.37552      4.42629     12.00529         0.002921      0.002162     -0.004526
     -1.36899      4.46475     18.95045        -0.004543      0.007463     -0.001932
      3.17627      3.40994      1.75932        -0.010669      0.013996     -0.001823
      3.14360      3.41154      8.72564        -0.000583     -0.000685      0.000789
      3.15273      3.39092     15.51658         0.000568     -0.002549      0.000081
      1.62489      4.88146      5.21791        -0.001814      0.003152     -0.000103
      1.63373      4.86085     12.00890         0.000734      0.004053     -0.000971
      1.60116      4.86246     18.97525         0.010141     -0.012642      0.001671
      0.05072      0.00418      1.60417         0.009648     -0.003132     -0.006822
      0.00510      0.00181      8.26598        -0.003319      0.001075      0.000992
     -4.79174      8.26852     15.79683        -0.002254      0.002211     -0.006161
      0.01717      0.00382      4.93779         0.002155     -0.001848      0.003897
     -4.77979      8.27062     12.46866         0.002999     -0.001228     -0.000079
     -0.04954     -0.00421     19.13044        -0.010640      0.002988      0.008913
      1.20555      2.13530      1.77910        -0.001354      0.006745      0.010021
      1.18734      2.04334      8.65345         0.003988     -0.003039      0.004797
      1.18409      2.07220     15.55300         0.002194     -0.003320     -0.008578
      3.59340      6.20027      5.18161        -0.001516      0.002636      0.008272
      3.59017      6.22909     12.08112        -0.003979      0.002758     -0.004998
      3.57197      6.13682     18.95537         0.002172     -0.007172     -0.009995
      7.18631     -0.00874      1.72124         0.000474      0.000003     -0.006611
      7.19585      0.00116      8.64125         0.000455     -0.000585     -0.003762
      7.14202      0.00318     15.53201        -0.003143      0.002128      0.005465
      2.41166     -0.00315      5.20249         0.003137     -0.001891     -0.004999
     -2.41841      8.27127     12.09336        -0.000468      0.001447      0.003625
      2.36714      0.00876     19.01339        -0.000500      0.000434      0.007131
     -3.55954      6.15254      1.76255        -0.002487      0.000115      0.009351
      5.95436      6.22459      8.64632         0.002532      0.001662      0.003323
     -3.58224      6.20551     15.54119         0.005821      0.003654     -0.011408
     -1.19235      2.06695      5.19335        -0.006129     -0.004161      0.011848
     -1.17687      2.04784     12.08827        -0.002896     -0.001475     -0.004198
     -1.21510      2.12008     18.97198         0.001809     -0.000653     -0.009161
     -0.01078      5.49144      6.92655         0.001912      0.007791      0.005436
     -0.00751      5.50410     13.81217        -0.001234      0.001174     -0.003642
     -0.02570      5.49590      0.00883        -0.000622     -0.000131      0.004692
      4.78505      2.76839      6.92237         0.001259     -0.001306      0.003292
      4.78835      2.78101     13.80801        -0.001932     -0.007686     -0.005789
      4.80328      2.77655     20.72568         0.000508      0.000043     -0.003952
      4.75504      2.70916      3.47215        -0.004339     -0.006694      0.011052
      4.77138      2.74438     10.40386        -0.003453     -0.005974     -0.000089
      4.76442      2.73687     17.27587        -0.003981      0.003770     -0.008364
      0.01309      5.53553      3.45865         0.004241     -0.003534      0.008786
      0.00607      5.52812     10.33070         0.003261      0.005806     -0.000071
      0.02248      5.56334     17.26239         0.004573      0.007217     -0.010930
      3.66700      0.24728      1.72755        -0.001105     -0.001849      0.016621
      3.67772      0.24870      8.63830         0.012674      0.006838      0.007716
      3.66402      0.25088     15.55429        -0.018351     -0.002760      0.011940
      1.11357      8.02153      5.18029         0.014595      0.007684     -0.009896
      1.09978      8.02371     12.09627        -0.014118     -0.002487     -0.009936
      1.11060      8.02509     19.00696         0.001178      0.007403     -0.017911
      7.50864      3.04164      1.73408        -0.010752      0.002866     -0.011380
      7.49939      3.05795      8.64724         0.001526     -0.005150     -0.002339
      7.49913      3.06354     15.55273         0.001333      0.000789      0.009694
     -2.72138      5.20889      5.18174        -0.009595     -0.003602     -0.005448
     -2.72192      5.21454     12.08735        -0.004468      0.000500      0.001182
     -2.73102      5.23087     19.00050         0.002562     -0.005674      0.010450
      3.16124      4.97297      1.71069        -0.004201     -0.010405     -0.001543
      3.15485      4.97113      8.63458         0.007716     -0.000745     -0.007818
      3.15273      4.95269     15.53306         0.000626      0.009358     -0.000019
      1.62478      3.31970      5.20145         0.003312     -0.010098      0.001313
      1.62258      3.30135     12.10002        -0.004965     -0.003584      0.006028
      1.61623      3.29948     19.02387         0.009885      0.007034      0.003994
      0.05288      0.00738      3.95848         0.001127      0.000131     -0.003730
     -4.78216      8.27012     13.44676        -0.002704      0.000678     -0.000367
      9.10394     -0.03686     20.02327         0.003879      0.001247     -0.009875
      0.44785      0.03663      0.71070        -0.002779     -0.000927      0.007541
      0.00739      0.00231      7.28789         0.002846     -0.000652     -0.000419
     -4.82764      8.26504     16.77609        -0.001221     -0.000216      0.005999
 -----------------------------------------------------------------------------------
    total drift:                                0.001779     -0.000535     -0.000174


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -934.63214781 eV

  energy  without entropy=     -934.63214781  energy(sigma->0) =     -934.63214781
 
 d Force = 0.1281189E-03[ 0.381E-04, 0.218E-03]  d Energy = 0.1337625E-03-0.564E-05
 d Force = 0.5744255E+00[ 0.575E+00, 0.574E+00]  d Ewald  = 0.5744272E+00-0.170E-05


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.04: real time    0.04


--------------------------------------------------------------------------------------------------------


 stress matrix after NEB project (eV)
    -46.91549      0.55754      0.01650
      0.55754    -43.97678     -0.26340
      0.01650     -0.26340    -45.86023
  FORCES: max atom, RMS     0.022067    0.009175
  FORCE total and by dimension    0.105408    0.018351
  Stress total and by dimension   78.986979   46.915494


--------------------------------------------------------------------------------------------------------


    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   :      61327.40 KBytes
  max/ min on nodes  :       5748.33       4788.55

    ORTHCH:  cpu time    0.24: real time    0.24
     LOOP+:  cpu time   12.03: real time   12.09


----------------------------------------- Iteration   90(   1)  ---------------------------------------


    POTLOK:  cpu time    0.03: real time    0.03
    SETDIJ:  cpu time    0.01: real time    0.01
     EDDAV:  cpu time    1.74: real time    1.75
       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    1.83: real time    1.83

 eigenvalue-minimisations  :  4176
 total energy-change (2. order) : 0.5231898E-04  (-0.1001888E-01)
 number of electron     863.9999969 magnetization 
 augmentation part      122.8596306 magnetization 

 Broyden mixing:
  rms(total) = 0.69034E-02    rms(broyden)= 0.68732E-02
  rms(prec ) = 0.70373E-02
  weight for this iteration     100.00

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      3158.96111844
  Ewald energy   TEWEN  =    -49543.68458032
  -Hartree energ DENC   =    -17288.10626355
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      3631.57253378
  PAW double counting   =    101737.45627591  -101733.70471779
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -8039.81274610
  atomic energy  EATOM  =     67142.68628395
  ---------------------------------------------------
  free energy    TOTEN  =      -934.63209568 eV

  energy without entropy =     -934.63209568  energy(sigma->0) =     -934.63209568


--------------------------------------------------------------------------------------------------------




----------------------------------------- Iteration   90(   2)  ---------------------------------------


    POTLOK:  cpu time    0.03: real time    0.03
    SETDIJ:  cpu time    0.01: real time    0.01
    EDDIAG:  cpu time    0.34: real time    0.34
  RMM-DIIS:  cpu time    0.72: real time    0.73
    ORTHCH:  cpu time    0.12: real time    0.12
       DOS:  cpu time    0.00: real time    0.00
    CHARGE:  cpu time    0.04: real time    0.05
    MIXING:  cpu time    0.00: real time    0.00
    --------------------------------------------
      LOOP:  cpu time    1.27: real time    1.28

 eigenvalue-minimisations  :  4176
 total energy-change (2. order) :-0.2385209E-03  (-0.2742284E-03)
 number of electron     863.9999969 magnetization 
 augmentation part      122.8596330 magnetization 

 Broyden mixing:
  rms(total) = 0.27457E-02    rms(broyden)= 0.27357E-02
  rms(prec ) = 0.28778E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.9665
  0.9665

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      3158.96111844
  Ewald energy   TEWEN  =    -49543.68458032
  -Hartree energ DENC   =    -17288.12009291
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      3631.57355426
  PAW double counting   =    101739.07300802  -101735.32161362
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -8039.80001202
  atomic energy  EATOM  =     67142.68628395
  ---------------------------------------------------
  free energy    TOTEN  =      -934.63233420 eV

  energy without entropy =     -934.63233420  energy(sigma->0) =     -934.63233420


--------------------------------------------------------------------------------------------------------




----------------------------------------- Iteration   90(   3)  ---------------------------------------


    POTLOK:  cpu time    0.03: real time    0.03
    SETDIJ:  cpu time    0.01: real time    0.01
    EDDIAG:  cpu time    0.34: real time    0.34
  RMM-DIIS:  cpu time    0.89: real time    0.89
    ORTHCH:  cpu time    0.12: real time    0.12
       DOS:  cpu time    0.00: real time    0.00
    CHARGE:  cpu time    0.04: real time    0.04
    MIXING:  cpu time    0.00: real time    0.00
    --------------------------------------------
      LOOP:  cpu time    1.43: real time    1.44

 eigenvalue-minimisations  :  5049
 total energy-change (2. order) : 0.1848776E-04  (-0.9152213E-05)
 number of electron     863.9999969 magnetization 
 augmentation part      122.8596655 magnetization 

 Broyden mixing:
  rms(total) = 0.17390E-02    rms(broyden)= 0.17376E-02
  rms(prec ) = 0.18297E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.6501
  1.0552  2.2449

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      3158.96111844
  Ewald energy   TEWEN  =    -49543.68458032
  -Hartree energ DENC   =    -17288.12137676
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      3631.57365598
  PAW double counting   =    101739.41294077  -101735.66189439
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -8039.79846339
  atomic energy  EATOM  =     67142.68628395
  ---------------------------------------------------
  free energy    TOTEN  =      -934.63231572 eV

  energy without entropy =     -934.63231572  energy(sigma->0) =     -934.63231572


--------------------------------------------------------------------------------------------------------




----------------------------------------- Iteration   90(   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    0.76: real time    0.76
    ORTHCH:  cpu time    0.12: real time    0.12
       DOS:  cpu time    0.00: real time    0.00
    CHARGE:  cpu time    0.04: real time    0.04
    MIXING:  cpu time    0.00: real time    0.00
    --------------------------------------------
      LOOP:  cpu time    1.30: real time    1.31

 eigenvalue-minimisations  :  4294
 total energy-change (2. order) : 0.4418238E-05  (-0.4821539E-05)
 number of electron     863.9999969 magnetization 
 augmentation part      122.8597150 magnetization 

 Broyden mixing:
  rms(total) = 0.57918E-03    rms(broyden)= 0.57848E-03
  rms(prec ) = 0.61335E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.3171
  2.2064  0.9630  0.7818

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      3158.96111844
  Ewald energy   TEWEN  =    -49543.68458032
  -Hartree energ DENC   =    -17288.12153357
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      3631.57370733
  PAW double counting   =    101739.92215250  -101736.17169856
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -8039.79776106
  atomic energy  EATOM  =     67142.68628395
  ---------------------------------------------------
  free energy    TOTEN  =      -934.63231130 eV

  energy without entropy =     -934.63231130  energy(sigma->0) =     -934.63231130


--------------------------------------------------------------------------------------------------------




----------------------------------------- Iteration   90(   5)  ---------------------------------------


    POTLOK:  cpu time    0.03: real time    0.03
    SETDIJ:  cpu time    0.01: real time    0.01
    EDDIAG:  cpu time    0.34: real time    0.34
  RMM-DIIS:  cpu time    0.54: real time    0.54
    ORTHCH:  cpu time    0.12: real time    0.12
       DOS:  cpu time    0.00: real time    0.00
    CHARGE:  cpu time    0.04: real time    0.04
    MIXING:  cpu time    0.00: real time    0.00
    --------------------------------------------
      LOOP:  cpu time    1.09: real time    1.10

 eigenvalue-minimisations  :  2809
 total energy-change (2. order) : 0.1054927E-05  (-0.2288145E-06)
 number of electron     863.9999969 magnetization 
 augmentation part      122.8597131 magnetization 

 Broyden mixing:
  rms(total) = 0.34081E-03    rms(broyden)= 0.34078E-03
  rms(prec ) = 0.36002E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.4356
  2.1458  0.9137  1.3414  1.3414

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      3158.96111844
  Ewald energy   TEWEN  =    -49543.68458032
  -Hartree energ DENC   =    -17288.12216368
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      3631.57374190
  PAW double counting   =    101739.96029683  -101736.20987771
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -8039.79712964
  atomic energy  EATOM  =     67142.68628395
  ---------------------------------------------------
  free energy    TOTEN  =      -934.63231024 eV

  energy without entropy =     -934.63231024  energy(sigma->0) =     -934.63231024


--------------------------------------------------------------------------------------------------------




----------------------------------------- Iteration   90(   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
WARNING in EDDRMM: call to ZHEGV failed, returncode =   6  3 23
  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
    --------------------------------------------
      LOOP:  cpu time    1.21: real time    1.22

 eigenvalue-minimisations  :  3842
 total energy-change (2. order) :-0.2144661E-06  (-0.6426121E-06)
 number of electron     863.9999969 magnetization 
 augmentation part      122.8597131 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      3158.96111844
  Ewald energy   TEWEN  =    -49543.68458032
  -Hartree energ DENC   =    -17288.12294396
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      3631.57378255
  PAW double counting   =    101740.04711152  -101736.29676352
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -8039.79631911
  atomic energy  EATOM  =     67142.68628395
  ---------------------------------------------------
  free energy    TOTEN  =      -934.63231046 eV

  energy without entropy =     -934.63231046  energy(sigma->0) =     -934.63231046


--------------------------------------------------------------------------------------------------------




 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 -71.5124       2 -71.4669       3 -71.4778       4 -71.4778       5 -71.4671
       6 -71.5129       7 -71.5095       8 -71.4586       9 -71.4932      10 -71.4929
      11 -71.4588      12 -71.5096      13 -71.5009      14 -71.4583      15 -71.5072
      16 -71.5070      17 -71.4582      18 -71.5012      19 -71.4731      20 -71.4901
      21 -71.5046      22 -71.5045      23 -71.4899      24 -71.4731      25 -71.4902
      26 -71.4873      27 -71.5367      28 -71.5364      29 -71.4871      30 -71.4903
      31 -71.5033      32 -71.4813      33 -71.5163      34 -71.5159      35 -71.4814
      36 -71.5036      37 -71.7528      38 -71.7311      39 -71.6951      40 -71.6947
      41 -71.7312      42 -71.7529      43 -71.7371      44 -71.7277      45 -71.7066
      46 -71.7063      47 -71.7276      48 -71.7374      49 -71.7117      50 -71.7291
      51 -71.7053      52 -71.7051      53 -71.7290      54 -71.7118      55 -71.6992
      56 -71.6946      57 -71.6963      58 -71.6962      59 -71.6948      60 -71.6993
      61 -71.7546      62 -71.6911      63 -71.6941      64 -71.6941      65 -71.6911
      66 -71.7551      67 -71.7388      68 -71.6897      69 -71.6950      70 -71.6948
      71 -71.6897      72 -71.7393      73 -71.3122      74 -71.0876      75 -71.1490
      76 -71.1489      77 -71.0877      78 -71.3127      79 -44.6597      80 -44.5898
      81 -44.6183      82 -44.6181      83 -44.5901      84 -44.6601      85 -44.7037
      86 -44.5991      87 -44.6123      88 -44.6121      89 -44.5993      90 -44.7042
      91 -44.6248      92 -44.5840      93 -44.6289      94 -44.6289      95 -44.5839
      96 -44.6249      97 -44.7942      98 -44.9500      99 -44.8796     100 -44.9499
     101 -44.7941     102 -44.8795     103 -44.8327     104 -44.8643     105 -44.9031
     106 -44.9029     107 -44.8644     108 -44.8329     109 -86.5591     110 -86.5411
     111 -86.5351     112 -86.5349     113 -86.5413     114 -86.5594     115 -86.5838
     116 -86.5388     117 -86.5384     118 -86.5383     119 -86.5390     120 -86.5840
     121 -86.5689     122 -86.5374     123 -86.5460     124 -86.5458     125 -86.5373
     126 -86.5693     127 -35.7960     128 -35.7654     129 -36.2001     130 -36.1989
     131 -35.7652     132 -35.7959
 
 
 
 E-fermi :   2.0554     XC(G=0): -10.0062     alpha+bet :-11.5698


 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -36.0567      2.00000
      2     -36.0566      2.00000
      3     -36.0179      2.00000
      4     -36.0178      2.00000
      5     -35.9944      2.00000
      6     -35.9942      2.00000
      7     -35.9857      2.00000
      8     -35.9855      2.00000
      9     -35.9514      2.00000
     10     -35.9512      2.00000
     11     -35.9163      2.00000
     12     -35.9162      2.00000
     13     -35.8234      2.00000
     14     -35.8229      2.00000
     15     -35.7880      2.00000
     16     -35.7876      2.00000
     17     -35.7544      2.00000
     18     -35.7542      2.00000
     19     -35.7518      2.00000
     20     -35.7518      2.00000
     21     -35.7414      2.00000
     22     -35.7412      2.00000
     23     -35.7369      2.00000
     24     -35.7367      2.00000
     25     -35.7223      2.00000
     26     -35.7216      2.00000
     27     -35.7136      2.00000
     28     -35.7133      2.00000
     29     -35.7078      2.00000
     30     -35.7072      2.00000
     31     -18.3210      2.00000
     32     -18.2990      2.00000
     33     -18.2936      2.00000
     34     -18.2862      2.00000
     35     -18.2711      2.00000
     36     -18.2582      2.00000
     37     -18.2531      2.00000
     38     -18.2465      2.00000
     39     -18.2459      2.00000
     40     -18.2227      2.00000
     41     -18.2206      2.00000
     42     -18.1691      2.00000
     43     -18.1678      2.00000
     44     -18.1569      2.00000
     45     -18.1507      2.00000
     46     -18.1503      2.00000
     47     -18.0720      2.00000
     48     -18.0631      2.00000
     49     -17.5637      2.00000
     50     -17.4510      2.00000
     51     -17.4434      2.00000
     52     -17.3015      2.00000
     53     -17.2957      2.00000
     54     -17.2724      2.00000
     55     -17.2446      2.00000
     56     -17.2419      2.00000
     57     -17.2333      2.00000
     58     -17.2329      2.00000
     59     -17.2292      2.00000
     60     -17.2283      2.00000
     61     -17.2113      2.00000
     62     -17.1842      2.00000
     63     -17.1840      2.00000
     64     -17.1810      2.00000
     65     -17.1794      2.00000
     66     -17.1751      2.00000
     67     -17.1603      2.00000
     68     -17.1472      2.00000
     69     -17.1322      2.00000
     70     -17.1129      2.00000
     71     -17.1076      2.00000
     72     -17.1036      2.00000
     73     -17.0883      2.00000
     74     -17.0842      2.00000
     75     -17.0823      2.00000
     76     -17.0785      2.00000
     77     -17.0753      2.00000
     78     -17.0720      2.00000
     79     -17.0695      2.00000
     80     -17.0551      2.00000
     81     -17.0521      2.00000
     82     -17.0467      2.00000
     83     -17.0450      2.00000
     84     -17.0377      2.00000
     85     -17.0364      2.00000
     86     -17.0288      2.00000
     87     -17.0280      2.00000
     88     -17.0037      2.00000
     89     -16.9913      2.00000
     90     -16.9627      2.00000
     91     -16.9613      2.00000
     92     -16.9517      2.00000
     93     -16.9344      2.00000
     94     -16.9295      2.00000
     95     -16.9244      2.00000
     96     -16.9221      2.00000
     97     -16.9127      2.00000
     98     -16.8968      2.00000
     99     -16.8934      2.00000
    100     -16.8905      2.00000
    101     -16.8859      2.00000
    102     -16.8821      2.00000
    103     -16.8809      2.00000
    104     -16.8764      2.00000
    105     -16.8735      2.00000
    106     -16.8663      2.00000
    107     -16.8628      2.00000
    108     -16.8627      2.00000
    109     -16.8580      2.00000
    110     -16.8527      2.00000
    111     -16.8502      2.00000
    112     -16.8461      2.00000
    113     -16.8425      2.00000
    114     -16.8397      2.00000
    115     -16.8369      2.00000
    116     -16.8044      2.00000
    117     -16.8016      2.00000
    118     -16.7911      2.00000
    119     -16.7824      2.00000
    120     -16.7754      2.00000
    121     -16.7705      2.00000
    122     -16.7377      2.00000
    123     -16.7322      2.00000
    124     -16.6992      2.00000
    125     -16.6970      2.00000
    126     -16.6958      2.00000
    127     -16.6882      2.00000
    128     -16.6830      2.00000
    129     -16.6817      2.00000
    130     -16.6760      2.00000
    131     -16.6441      2.00000
    132     -16.6437      2.00000
    133     -16.6397      2.00000
    134     -16.6325      2.00000
    135     -16.6136      2.00000
    136     -16.6126      2.00000
    137     -16.5957      2.00000
    138     -16.5911      2.00000
    139     -15.5860      2.00000
    140     -15.4440      2.00000
    141     -15.4424      2.00000
    142     -15.4337      2.00000
    143     -15.4236      2.00000
    144     -15.3881      2.00000
    145     -15.3814      2.00000
    146     -15.3804      2.00000
    147     -15.3711      2.00000
    148     -15.3582      2.00000
    149     -15.3525      2.00000
    150     -15.3476      2.00000
    151     -15.3228      2.00000
    152     -15.3177      2.00000
    153     -15.3141      2.00000
    154     -15.3062      2.00000
    155     -15.2516      2.00000
    156     -15.2458      2.00000
    157     -15.2385      2.00000
    158     -15.2360      2.00000
    159     -15.2286      2.00000
    160     -15.2250      2.00000
    161     -15.2192      2.00000
    162     -15.2042      2.00000
    163     -15.2034      2.00000
    164     -15.1926      2.00000
    165     -15.1891      2.00000
    166     -15.1883      2.00000
    167     -15.1814      2.00000
    168     -15.1782      2.00000
    169     -15.1711      2.00000
    170     -15.1686      2.00000
    171     -15.1674      2.00000
    172     -15.1623      2.00000
    173     -15.1447      2.00000
    174     -15.1406      2.00000
    175     -15.1092      2.00000
    176     -15.0998      2.00000
    177     -15.0936      2.00000
    178     -15.0872      2.00000
    179     -15.0844      2.00000
    180     -15.0832      2.00000
    181     -15.0801      2.00000
    182     -15.0566      2.00000
    183     -15.0545      2.00000
    184     -15.0428      2.00000
    185     -15.0401      2.00000
    186     -15.0358      2.00000
    187     -15.0329      2.00000
    188     -15.0159      2.00000
    189     -15.0108      2.00000
    190     -14.9641      2.00000
    191     -14.9502      2.00000
    192     -14.9491      2.00000
    193     -14.9317      2.00000
    194     -14.8006      2.00000
    195     -14.7423      2.00000
    196     -14.7187      2.00000
    197     -14.6529      2.00000
    198     -14.6397      2.00000
    199      -5.3279      2.00000
    200      -5.1834      2.00000
    201      -5.1755      2.00000
    202      -5.0021      2.00000
    203      -4.9971      2.00000
    204      -4.9348      2.00000
    205      -4.9248      2.00000
    206      -4.9146      2.00000
    207      -4.9069      2.00000
    208      -4.9050      2.00000
    209      -4.8946      2.00000
    210      -4.8548      2.00000
    211      -4.8468      2.00000
    212      -4.8262      2.00000
    213      -4.8204      2.00000
    214      -4.8199      2.00000
    215      -4.8159      2.00000
    216      -4.8143      2.00000
    217      -3.2861      2.00000
    218      -3.1324      2.00000
    219      -3.0814      2.00000
    220      -3.0743      2.00000
    221      -3.0371      2.00000
    222      -3.0213      2.00000
    223      -3.0191      2.00000
    224      -3.0182      2.00000
    225      -3.0006      2.00000
    226      -2.9942      2.00000
    227      -2.9942      2.00000
    228      -2.9788      2.00000
    229      -2.9766      2.00000
    230      -2.9722      2.00000
    231      -2.9639      2.00000
    232      -2.9323      2.00000
    233      -2.9283      2.00000
    234      -2.9268      2.00000
    235      -2.8665      2.00000
    236      -2.8415      2.00000
    237      -2.8160      2.00000
    238      -2.7801      2.00000
    239      -2.7733      2.00000
    240      -2.7535      2.00000
    241      -2.7485      2.00000
    242      -2.7167      2.00000
    243      -2.6920      2.00000
    244      -2.6600      2.00000
    245      -2.6511      2.00000
    246      -2.6410      2.00000
    247      -2.6399      2.00000
    248      -2.6336      2.00000
    249      -2.6052      2.00000
    250      -2.6009      2.00000
    251      -2.5735      2.00000
    252      -2.5598      2.00000
    253      -2.5520      2.00000
    254      -2.5486      2.00000
    255      -2.5444      2.00000
    256      -2.5441      2.00000
    257      -2.4885      2.00000
    258      -2.4792      2.00000
    259      -2.4713      2.00000
    260      -2.4648      2.00000
    261      -2.4614      2.00000
    262      -2.4528      2.00000
    263      -2.4398      2.00000
    264      -2.4370      2.00000
    265      -2.4188      2.00000
    266      -2.4183      2.00000
    267      -2.4143      2.00000
    268      -2.4128      2.00000
    269      -2.4022      2.00000
    270      -2.3544      2.00000
    271      -2.3387      2.00000
    272      -2.3177      2.00000
    273      -2.3155      2.00000
    274      -2.1511      2.00000
    275      -1.8719      2.00000
    276      -1.7634      2.00000
    277      -1.1066      2.00000
    278      -1.0892      2.00000
    279      -1.0835      2.00000
    280      -1.0627      2.00000
    281      -1.0433      2.00000
    282      -1.0082      2.00000
    283      -0.8858      2.00000
    284      -0.8711      2.00000
    285      -0.8682      2.00000
    286      -0.8611      2.00000
    287      -0.7923      2.00000
    288      -0.7848      2.00000
    289      -0.7417      2.00000
    290      -0.7396      2.00000
    291      -0.7178      2.00000
    292      -0.6932      2.00000
    293      -0.6842      2.00000
    294      -0.6784      2.00000
    295      -0.6742      2.00000
    296      -0.6687      2.00000
    297      -0.6600      2.00000
    298      -0.6139      2.00000
    299      -0.5282      2.00000
    300      -0.5184      2.00000
    301      -0.5114      2.00000
    302      -0.5092      2.00000
    303      -0.5066      2.00000
    304      -0.4956      2.00000
    305      -0.4894      2.00000
    306      -0.4674      2.00000
    307      -0.4631      2.00000
    308      -0.4628      2.00000
    309      -0.4584      2.00000
    310      -0.4495      2.00000
    311      -0.4378      2.00000
    312      -0.4039      2.00000
    313      -0.3980      2.00000
    314      -0.3880      2.00000
    315      -0.3668      2.00000
    316      -0.3532      2.00000
    317      -0.3532      2.00000
    318      -0.3479      2.00000
    319      -0.3451      2.00000
    320      -0.3329      2.00000
    321      -0.3125      2.00000
    322      -0.3109      2.00000
    323      -0.3015      2.00000
    324      -0.2765      2.00000
    325      -0.2642      2.00000
    326      -0.2641      2.00000
    327      -0.2585      2.00000
    328      -0.2464      2.00000
    329      -0.0636      2.00000
    330      -0.0543      2.00000
    331       0.0130      2.00000
    332       0.0199      2.00000
    333       0.0390      2.00000
    334       0.0447      2.00000
    335       0.0476      2.00000
    336       0.0494      2.00000
    337       0.0515      2.00000
    338       0.0941      2.00000
    339       0.1020      2.00000
    340       0.1199      2.00000
    341       0.1227      2.00000
    342       0.1296      2.00000
    343       0.1402      2.00000
    344       0.1771      2.00000
    345       0.1801      2.00000
    346       0.1820      2.00000
    347       0.1938      2.00000
    348       0.1989      2.00000
    349       0.2024      2.00000
    350       0.2045      2.00000
    351       0.2344      2.00000
    352       0.2365      2.00000
    353       0.2555      2.00000
    354       0.2688      2.00000
    355       0.2722      2.00000
    356       0.2820      2.00000
    357       0.2875      2.00000
    358       0.3064      2.00000
    359       0.3767      2.00000
    360       0.3910      2.00000
    361       0.3999      2.00000
    362       0.4053      2.00000
    363       0.4239      2.00000
    364       0.4631      2.00000
    365       0.4704      2.00000
    366       0.6843      2.00000
    367       0.8715      2.00000
    368       0.8799      2.00000
    369       0.9239      2.00000
    370       0.9369      2.00000
    371       0.9528      2.00000
    372       0.9674      2.00000
    373       0.9737      2.00000
    374       0.9738      2.00000
    375       0.9906      2.00000
    376       0.9964      2.00000
    377       1.0214      2.00000
    378       1.0337      2.00000
    379       1.0646      2.00000
    380       1.1186      2.00000
    381       1.1382      2.00000
    382       1.1849      2.00000
    383       1.1944      2.00000
    384       1.2069      2.00000
    385       1.2404      2.00000
    386       1.2463      2.00000
    387       1.2516      2.00000
    388       1.2538      2.00000
    389       1.2564      2.00000
    390       1.2608      2.00000
    391       1.2643      2.00000
    392       1.2675      2.00000
    393       1.2967      2.00000
    394       1.3051      2.00000
    395       1.3076      2.00000
    396       1.3097      2.00000
    397       1.3133      2.00000
    398       1.3363      2.00000
    399       1.3582      2.00000
    400       1.3774      2.00000
    401       1.3861      2.00000
    402       1.3929      2.00000
    403       1.3959      2.00000
    404       1.4234      2.00000
    405       1.4280      2.00000
    406       1.4458      2.00000
    407       1.4519      2.00000
    408       1.4790      2.00000
    409       1.4931      2.00000
    410       1.5258      2.00000
    411       1.5365      2.00000
    412       1.5470      2.00000
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    521       9.8425      0.00000
    522       9.8698      0.00000

 k-point     3 :       0.0000    0.5000    0.0000
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      2     -36.0566      2.00000
      3     -36.0179      2.00000
      4     -36.0178      2.00000
      5     -35.9944      2.00000
      6     -35.9942      2.00000
      7     -35.9856      2.00000
      8     -35.9855      2.00000
      9     -35.9514      2.00000
     10     -35.9512      2.00000
     11     -35.9163      2.00000
     12     -35.9162      2.00000
     13     -35.8234      2.00000
     14     -35.8229      2.00000
     15     -35.7880      2.00000
     16     -35.7876      2.00000
     17     -35.7544      2.00000
     18     -35.7542      2.00000
     19     -35.7518      2.00000
     20     -35.7518      2.00000
     21     -35.7414      2.00000
     22     -35.7412      2.00000
     23     -35.7369      2.00000
     24     -35.7367      2.00000
     25     -35.7223      2.00000
     26     -35.7216      2.00000
     27     -35.7136      2.00000
     28     -35.7133      2.00000
     29     -35.7078      2.00000
     30     -35.7072      2.00000
     31     -18.3199      2.00000
     32     -18.3070      2.00000
     33     -18.2979      2.00000
     34     -18.2958      2.00000
     35     -18.2818      2.00000
     36     -18.2767      2.00000
     37     -18.2622      2.00000
     38     -18.2404      2.00000
     39     -18.2272      2.00000
     40     -18.2105      2.00000
     41     -18.2092      2.00000
     42     -18.2057      2.00000
     43     -18.1614      2.00000
     44     -18.1581      2.00000
     45     -18.1352      2.00000
     46     -18.1303      2.00000
     47     -18.1179      2.00000
     48     -18.0328      2.00000
     49     -17.4120      2.00000
     50     -17.3969      2.00000
     51     -17.3710      2.00000
     52     -17.3644      2.00000
     53     -17.3491      2.00000
     54     -17.3481      2.00000
     55     -17.2663      2.00000
     56     -17.2477      2.00000
     57     -17.2392      2.00000
     58     -17.2391      2.00000
     59     -17.2219      2.00000
     60     -17.2140      2.00000
     61     -17.2089      2.00000
     62     -17.2025      2.00000
     63     -17.1898      2.00000
     64     -17.1874      2.00000
     65     -17.1804      2.00000
     66     -17.1607      2.00000
     67     -17.1500      2.00000
     68     -17.1487      2.00000
     69     -17.1377      2.00000
     70     -17.1279      2.00000
     71     -17.1254      2.00000
     72     -17.1192      2.00000
     73     -17.1148      2.00000
     74     -17.1089      2.00000
     75     -17.1034      2.00000
     76     -17.0806      2.00000
     77     -17.0778      2.00000
     78     -17.0611      2.00000
     79     -17.0584      2.00000
     80     -17.0502      2.00000
     81     -17.0477      2.00000
     82     -17.0452      2.00000
     83     -17.0433      2.00000
     84     -17.0329      2.00000
     85     -17.0153      2.00000
     86     -17.0129      2.00000
     87     -17.0034      2.00000
     88     -16.9904      2.00000
     89     -16.9858      2.00000
     90     -16.9742      2.00000
     91     -16.9533      2.00000
     92     -16.9518      2.00000
     93     -16.9382      2.00000
     94     -16.9341      2.00000
     95     -16.9215      2.00000
     96     -16.9170      2.00000
     97     -16.9098      2.00000
     98     -16.9037      2.00000
     99     -16.8985      2.00000
    100     -16.8983      2.00000
    101     -16.8915      2.00000
    102     -16.8860      2.00000
    103     -16.8831      2.00000
    104     -16.8776      2.00000
    105     -16.8751      2.00000
    106     -16.8749      2.00000
    107     -16.8659      2.00000
    108     -16.8589      2.00000
    109     -16.8509      2.00000
    110     -16.8474      2.00000
    111     -16.8466      2.00000
    112     -16.8450      2.00000
    113     -16.8413      2.00000
    114     -16.8333      2.00000
    115     -16.8160      2.00000
    116     -16.8023      2.00000
    117     -16.7986      2.00000
    118     -16.7947      2.00000
    119     -16.7819      2.00000
    120     -16.7812      2.00000
    121     -16.7729      2.00000
    122     -16.7686      2.00000
    123     -16.7305      2.00000
    124     -16.7217      2.00000
    125     -16.7182      2.00000
    126     -16.7077      2.00000
    127     -16.6856      2.00000
    128     -16.6763      2.00000
    129     -16.6645      2.00000
    130     -16.6592      2.00000
    131     -16.6418      2.00000
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    150     -15.3410      2.00000
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    166     -15.1933      2.00000
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    168     -15.1681      2.00000
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    172     -15.1303      2.00000
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    178     -15.0797      2.00000
    179     -15.0770      2.00000
    180     -15.0698      2.00000
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    182     -15.0598      2.00000
    183     -15.0540      2.00000
    184     -15.0535      2.00000
    185     -15.0476      2.00000
    186     -15.0399      2.00000
    187     -15.0332      2.00000
    188     -14.9989      2.00000
    189     -14.9971      2.00000
    190     -14.9734      2.00000
    191     -14.9693      2.00000
    192     -14.9511      2.00000
    193     -14.9043      2.00000
    194     -14.7892      2.00000
    195     -14.7257      2.00000
    196     -14.7133      2.00000
    197     -14.6528      2.00000
    198     -14.6433      2.00000
    199      -5.1987      2.00000
    200      -5.1205      2.00000
    201      -5.0887      2.00000
    202      -5.0779      2.00000
    203      -5.0036      2.00000
    204      -4.9977      2.00000
    205      -4.9919      2.00000
    206      -4.9408      2.00000
    207      -4.9254      2.00000
    208      -4.9215      2.00000
    209      -4.9107      2.00000
    210      -4.9052      2.00000
    211      -4.8541      2.00000
    212      -4.8397      2.00000
    213      -4.8283      2.00000
    214      -4.7952      2.00000
    215      -4.7805      2.00000
    216      -4.7391      2.00000
    217      -3.2996      2.00000
    218      -3.2713      2.00000
    219      -3.2470      2.00000
    220      -3.2164      2.00000
    221      -3.2084      2.00000
    222      -3.1927      2.00000
    223      -3.1885      2.00000
    224      -3.0228      2.00000
    225      -2.9926      2.00000
    226      -2.9914      2.00000
    227      -2.9689      2.00000
    228      -2.9597      2.00000
    229      -2.9510      2.00000
    230      -2.9186      2.00000
    231      -2.8824      2.00000
    232      -2.8783      2.00000
    233      -2.8678      2.00000
    234      -2.8676      2.00000
    235      -2.8553      2.00000
    236      -2.8513      2.00000
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    238      -2.8316      2.00000
    239      -2.8215      2.00000
    240      -2.7968      2.00000
    241      -2.7919      2.00000
    242      -2.7812      2.00000
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    244      -2.6795      2.00000
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    263      -2.4093      2.00000
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    336      -0.0379      2.00000
    337       0.0381      2.00000
    338       0.0479      2.00000
    339       0.0704      2.00000
    340       0.0980      2.00000
    341       0.0996      2.00000
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    348       0.1890      2.00000
    349       0.2100      2.00000
    350       0.2252      2.00000
    351       0.2296      2.00000
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    354       0.3040      2.00000
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    369       0.9030      2.00000
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    376       1.0797      2.00000
    377       1.0906      2.00000
    378       1.1006      2.00000
    379       1.1145      2.00000
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    400       1.3665      2.00000
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    522       9.8619      0.00000

 k-point     4 :       0.5000    0.5000    0.0000
  band No.  band energies     occupation 
      1     -36.0567      2.00000
      2     -36.0566      2.00000
      3     -36.0179      2.00000
      4     -36.0178      2.00000
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      6     -35.9942      2.00000
      7     -35.9856      2.00000
      8     -35.9855      2.00000
      9     -35.9514      2.00000
     10     -35.9512      2.00000
     11     -35.9163      2.00000
     12     -35.9162      2.00000
     13     -35.8234      2.00000
     14     -35.8229      2.00000
     15     -35.7880      2.00000
     16     -35.7876      2.00000
     17     -35.7544      2.00000
     18     -35.7542      2.00000
     19     -35.7518      2.00000
     20     -35.7518      2.00000
     21     -35.7414      2.00000
     22     -35.7412      2.00000
     23     -35.7369      2.00000
     24     -35.7367      2.00000
     25     -35.7223      2.00000
     26     -35.7216      2.00000
     27     -35.7136      2.00000
     28     -35.7133      2.00000
     29     -35.7078      2.00000
     30     -35.7071      2.00000
     31     -18.3189      2.00000
     32     -18.3184      2.00000
     33     -18.2956      2.00000
     34     -18.2934      2.00000
     35     -18.2806      2.00000
     36     -18.2762      2.00000
     37     -18.2337      2.00000
     38     -18.2330      2.00000
     39     -18.2293      2.00000
     40     -18.2249      2.00000
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    517       9.7638      0.00000
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    522       9.8693      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
 12.377 -15.075   0.024  -0.065  -0.044  -0.030   0.081   0.055
-15.075  18.382  -0.030   0.082   0.056   0.038  -0.104  -0.070
  0.024  -0.030  -8.568   0.026   0.020  10.310  -0.034  -0.027
 -0.065   0.082   0.026  -8.643  -0.054  -0.034  10.410   0.073
 -0.044   0.056   0.020  -0.054  -8.601  -0.027   0.073  10.354
 -0.030   0.038  10.310  -0.034  -0.027 -12.257   0.046   0.037
  0.081  -0.104  -0.034  10.410   0.073   0.046 -12.391  -0.098
  0.055  -0.070  -0.027   0.073  10.354   0.037  -0.098 -12.317
 total augmentation occupancy for first ion, spin component:           1
  2.916   0.521  -0.089   0.245   0.169  -0.038   0.108   0.074
  0.521   0.138  -0.084   0.229   0.157  -0.021   0.060   0.041
 -0.089  -0.084   2.209  -0.037  -0.044   0.262  -0.036  -0.031
  0.245   0.229  -0.037   2.371   0.112  -0.036   0.374   0.081
  0.169   0.157  -0.044   0.112   2.263  -0.031   0.081   0.308
 -0.038  -0.021   0.262  -0.036  -0.031   0.035  -0.011  -0.009
  0.108   0.060  -0.036   0.374   0.081  -0.011   0.069   0.024
  0.074   0.041  -0.031   0.081   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    0.44: real time    0.44
    STRESS:  cpu time    1.33: real time    1.33
    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  3158.96112  3158.96112  3158.96112
  Ewald  -16826.92466-16858.16766-15859.06108    16.99177    39.05552   -46.36977
  Hartree  5624.92211  5606.78330  6056.41662     8.54524    22.27862    -8.88571
  E(xc)   -4053.11612 -4053.25481 -4048.53272     0.05949     0.02888    -0.27746
  Local   -2059.04832 -2015.70362 -3380.05968   -24.68669   -61.26252    38.09158
  n-local -2180.15181 -2181.00536 -2195.69420    -0.16858     0.48036     0.85256
  augment  1163.89676  1164.39116  1164.15990     0.00099    -0.05464     1.00796
  Kinetic 15124.55958 15134.04346 15057.94010    -0.17891    -0.76803    15.56118
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total     -46.90134   -43.95241   -45.86995     0.56332    -0.24181    -0.01966
  in kB     -45.86355   -42.97988   -44.85498     0.55086    -0.23646    -0.01922
  external pressure =      -44.57 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
 -----------------------------------------------------------------------------------------------
   0.860E+02 -.110E+01 0.100E+03   -.104E+03 0.109E+02 -.127E+03   0.179E+02 -.976E+01 0.264E+02   0.132E-03 0.919E-05 -.165E-03
   0.847E+02 -.230E+01 0.913E+02   -.100E+03 0.135E+02 -.119E+03   0.158E+02 -.112E+02 0.275E+02   -.264E-04 -.546E-04 -.231E-03
   0.937E+02 0.549E+01 0.112E+03   -.112E+03 0.330E+01 -.139E+03   0.183E+02 -.879E+01 0.267E+02   0.234E-03 -.109E-04 -.890E-05
   -.937E+02 -.549E+01 -.112E+03   0.112E+03 -.331E+01 0.139E+03   -.183E+02 0.879E+01 -.267E+02   -.205E-03 0.313E-04 0.616E-04
   -.847E+02 0.230E+01 -.913E+02   0.100E+03 -.135E+02 0.119E+03   -.158E+02 0.112E+02 -.275E+02   0.333E-04 0.726E-04 0.230E-03
   -.860E+02 0.110E+01 -.100E+03   0.104E+03 -.109E+02 0.127E+03   -.179E+02 0.976E+01 -.264E+02   -.115E-03 0.642E-05 0.161E-03
   -.437E+02 0.733E+02 0.998E+02   0.431E+02 -.922E+02 -.128E+03   0.635E+00 0.190E+02 0.278E+02   -.110E-03 -.158E-03 0.286E-04
   -.402E+02 0.731E+02 0.928E+02   0.384E+02 -.919E+02 -.121E+03   0.179E+01 0.188E+02 0.278E+02   -.361E-04 -.751E-04 0.120E-03
   -.509E+02 0.770E+02 0.112E+03   0.515E+02 -.966E+02 -.139E+03   -.649E+00 0.196E+02 0.271E+02   0.121E-04 -.377E-03 -.471E-03
   0.509E+02 -.770E+02 -.112E+03   -.515E+02 0.966E+02 0.139E+03   0.651E+00 -.196E+02 -.271E+02   -.431E-04 0.386E-03 0.518E-03
   0.402E+02 -.731E+02 -.928E+02   -.384E+02 0.919E+02 0.121E+03   -.179E+01 -.188E+02 -.278E+02   0.107E-04 0.644E-04 -.142E-03
   0.437E+02 -.733E+02 -.998E+02   -.431E+02 0.922E+02 0.128E+03   -.634E+00 -.190E+02 -.278E+02   0.848E-04 0.155E-03 -.503E-04
   -.426E+02 -.773E+02 0.990E+02   0.599E+02 0.863E+02 -.126E+03   -.174E+02 -.907E+01 0.275E+02   -.178E-03 -.501E-04 0.350E-03
   -.436E+02 -.719E+02 0.927E+02   0.609E+02 0.796E+02 -.120E+03   -.174E+02 -.768E+01 0.278E+02   -.912E-05 -.619E-04 0.404E-03
   -.419E+02 -.843E+02 0.112E+03   0.589E+02 0.946E+02 -.139E+03   -.170E+02 -.103E+02 0.270E+02   -.171E-03 -.245E-04 0.177E-03
   0.419E+02 0.843E+02 -.112E+03   -.590E+02 -.946E+02 0.139E+03   0.170E+02 0.103E+02 -.270E+02   0.185E-03 -.381E-05 -.143E-03
   0.436E+02 0.719E+02 -.927E+02   -.609E+02 -.796E+02 0.120E+03   0.174E+02 0.768E+01 -.278E+02   0.404E-04 0.516E-04 -.430E-03
   0.426E+02 0.773E+02 -.990E+02   -.599E+02 -.863E+02 0.126E+03   0.174E+02 0.907E+01 -.275E+02   0.187E-03 0.280E-04 -.361E-03
   -.856E+02 -.178E+01 0.968E+02   0.101E+03 -.883E+01 -.124E+03   -.157E+02 0.106E+02 0.276E+02   0.543E-04 0.256E-04 0.224E-03
   -.103E+03 -.856E+01 0.106E+03   0.121E+03 -.453E+00 -.133E+03   -.179E+02 0.901E+01 0.268E+02   0.145E-03 0.196E-03 0.301E-03
   -.883E+02 -.451E+01 0.106E+03   0.104E+03 -.588E+01 -.134E+03   -.157E+02 0.104E+02 0.274E+02   -.212E-03 0.386E-04 0.148E-03
   0.883E+02 0.451E+01 -.106E+03   -.104E+03 0.588E+01 0.134E+03   0.157E+02 -.104E+02 -.274E+02   0.231E-03 -.190E-04 -.101E-03
   0.103E+03 0.857E+01 -.106E+03   -.121E+03 0.444E+00 0.133E+03   0.179E+02 -.901E+01 -.268E+02   -.152E-03 -.163E-03 -.414E-03
   0.855E+02 0.179E+01 -.968E+02   -.101E+03 0.882E+01 0.124E+03   0.157E+02 -.106E+02 -.276E+02   -.459E-04 -.133E-04 -.156E-03
   0.442E+02 -.774E+02 0.910E+02   -.431E+02 0.972E+02 -.118E+03   -.108E+01 -.199E+02 0.268E+02   0.543E-04 -.254E-03 0.578E-03
   0.592E+02 -.880E+02 0.105E+03   -.607E+02 0.108E+03 -.132E+03   0.144E+01 -.204E+02 0.265E+02   0.313E-05 -.943E-04 -.255E-03
   0.472E+02 -.800E+02 0.108E+03   -.482E+02 0.100E+03 -.135E+03   0.101E+01 -.203E+02 0.268E+02   0.920E-04 0.299E-04 -.199E-03
   -.472E+02 0.800E+02 -.108E+03   0.482E+02 -.100E+03 0.135E+03   -.101E+01 0.203E+02 -.268E+02   -.117E-03 -.351E-04 0.262E-03
   -.592E+02 0.880E+02 -.105E+03   0.607E+02 -.108E+03 0.132E+03   -.144E+01 0.204E+02 -.265E+02   -.291E-04 0.981E-04 0.128E-03
   -.442E+02 0.774E+02 -.910E+02   0.431E+02 -.972E+02 0.118E+03   0.108E+01 0.199E+02 -.268E+02   -.715E-04 0.242E-03 -.500E-03
   0.434E+02 0.758E+02 0.895E+02   -.608E+02 -.848E+02 -.116E+03   0.175E+02 0.900E+01 0.268E+02   -.125E-03 0.120E-04 -.103E-04
   0.454E+02 0.943E+02 0.106E+03   -.622E+02 -.106E+03 -.132E+03   0.167E+02 0.116E+02 0.265E+02   -.206E-03 -.348E-04 -.378E-03
   0.406E+02 0.815E+02 0.108E+03   -.570E+02 -.925E+02 -.135E+03   0.164E+02 0.110E+02 0.270E+02   0.104E-04 -.412E-04 -.336E-03
   -.406E+02 -.815E+02 -.108E+03   0.570E+02 0.924E+02 0.135E+03   -.164E+02 -.110E+02 -.270E+02   -.149E-04 0.116E-04 0.371E-03
   -.454E+02 -.943E+02 -.106E+03   0.622E+02 0.106E+03 0.132E+03   -.167E+02 -.116E+02 -.265E+02   0.244E-03 0.360E-05 0.250E-03
   -.434E+02 -.758E+02 -.895E+02   0.608E+02 0.848E+02 0.116E+03   -.175E+02 -.900E+01 -.268E+02   0.141E-03 -.275E-04 0.826E-04
   -.605E+02 -.287E+02 -.644E+01   0.858E+02 0.486E+02 0.683E+01   -.254E+02 -.199E+02 -.388E+00   0.726E-04 0.422E-04 0.182E-03
   -.644E+02 -.214E+02 -.944E+01   0.901E+02 0.403E+02 0.932E+01   -.257E+02 -.189E+02 0.125E+00   -.171E-03 -.591E-05 0.132E-03
   -.644E+02 -.279E+02 0.372E+01   0.903E+02 0.475E+02 -.311E+01   -.259E+02 -.196E+02 -.603E+00   0.193E-04 0.598E-04 -.126E-03
   0.644E+02 0.279E+02 -.373E+01   -.903E+02 -.475E+02 0.312E+01   0.259E+02 0.196E+02 0.604E+00   -.294E-04 -.857E-04 0.199E-03
   0.644E+02 0.214E+02 0.945E+01   -.901E+02 -.403E+02 -.933E+01   0.257E+02 0.189E+02 -.125E+00   0.143E-03 -.214E-04 -.219E-03
   0.604E+02 0.287E+02 0.644E+01   -.858E+02 -.486E+02 -.683E+01   0.253E+02 0.199E+02 0.389E+00   -.784E-04 -.505E-04 -.168E-03
   0.558E+02 -.449E+02 -.105E+01   -.857E+02 0.571E+02 0.739E+00   0.299E+02 -.122E+02 0.313E+00   -.216E-04 0.654E-04 0.236E-03
   0.516E+02 -.459E+02 -.555E+01   -.808E+02 0.588E+02 0.495E+01   0.292E+02 -.129E+02 0.600E+00   0.818E-04 -.679E-04 0.124E-03
   0.546E+02 -.402E+02 0.105E+02   -.844E+02 0.528E+02 -.106E+02   0.298E+02 -.127E+02 0.410E-01   -.160E-04 0.377E-04 -.133E-03
   -.546E+02 0.402E+02 -.105E+02   0.844E+02 -.528E+02 0.106E+02   -.298E+02 0.127E+02 -.419E-01   0.470E-04 -.396E-04 0.203E-03
   -.516E+02 0.459E+02 0.556E+01   0.808E+02 -.588E+02 -.495E+01   -.292E+02 0.129E+02 -.601E+00   -.558E-04 0.600E-04 -.218E-03
   -.558E+02 0.449E+02 0.104E+01   0.856E+02 -.571E+02 -.730E+00   -.299E+02 0.122E+02 -.313E+00   0.350E-04 -.609E-04 -.216E-03
   0.548E+01 0.659E+02 -.174E+01   -.175E+01 -.980E+02 0.187E+01   -.373E+01 0.321E+02 -.128E+00   0.141E-03 -.347E-04 -.526E-05
   0.128E+02 0.663E+02 -.522E+01   -.936E+01 -.981E+02 0.468E+01   -.341E+01 0.318E+02 0.539E+00   -.174E-03 -.186E-03 -.215E-03
   0.111E+02 0.687E+02 0.106E+02   -.696E+01 -.101E+03 -.107E+02   -.412E+01 0.319E+02 0.144E+00   0.418E-04 0.890E-04 -.176E-03
   -.111E+02 -.687E+02 -.106E+02   0.695E+01 0.101E+03 0.107E+02   0.412E+01 -.319E+02 -.144E+00   -.558E-04 -.584E-04 0.249E-03
   -.128E+02 -.663E+02 0.523E+01   0.935E+01 0.981E+02 -.469E+01   0.341E+01 -.318E+02 -.538E+00   0.149E-03 0.221E-03 0.126E-03
   -.548E+01 -.659E+02 0.174E+01   0.175E+01 0.980E+02 -.187E+01   0.373E+01 -.321E+02 0.127E+00   -.153E-03 0.523E-04 0.218E-04
   -.883E+02 0.141E+02 0.575E+01   0.117E+03 0.420E+00 -.723E+01   -.286E+02 -.145E+02 0.148E+01   0.179E-03 0.533E-04 0.274E-04
   -.887E+02 0.127E+02 -.998E+01   0.117E+03 0.190E+01 0.112E+02   -.287E+02 -.146E+02 -.124E+01   -.213E-03 -.473E-04 0.131E-04
   -.836E+02 0.113E+02 0.167E+02   0.112E+03 0.365E+01 -.182E+02   -.282E+02 -.150E+02 0.151E+01   0.104E-03 0.718E-04 -.153E-03
   0.836E+02 -.113E+02 -.167E+02   -.112E+03 -.366E+01 0.182E+02   0.282E+02 0.150E+02 -.150E+01   -.100E-03 -.368E-04 0.222E-03
   0.887E+02 -.127E+02 0.998E+01   -.117E+03 -.189E+01 -.112E+02   0.287E+02 0.146E+02 0.124E+01   0.185E-03 0.771E-04 -.961E-04
   0.883E+02 -.141E+02 -.577E+01   -.117E+03 -.389E+00 0.726E+01   0.286E+02 0.145E+02 -.148E+01   -.200E-03 -.347E-04 -.192E-04
   0.351E+02 -.739E+02 -.125E+02   -.624E+02 0.903E+02 0.139E+02   0.273E+02 -.164E+02 -.131E+01   -.599E-04 -.126E-03 0.597E-04
   0.342E+02 -.822E+02 -.144E+02   -.613E+02 0.997E+02 0.162E+02   0.270E+02 -.175E+02 -.181E+01   -.605E-04 0.148E-03 -.852E-04
   0.310E+02 -.802E+02 0.691E+01   -.581E+02 0.973E+02 -.709E+01   0.272E+02 -.171E+02 0.178E+00   0.181E-04 -.126E-03 -.256E-03
   -.310E+02 0.802E+02 -.693E+01   0.581E+02 -.973E+02 0.711E+01   -.272E+02 0.171E+02 -.181E+00   -.315E-04 0.104E-03 0.332E-03
   -.342E+02 0.822E+02 0.144E+02   0.613E+02 -.996E+02 -.162E+02   -.270E+02 0.175E+02 0.181E+01   0.335E-04 -.165E-03 0.199E-05
   -.351E+02 0.739E+02 0.125E+02   0.624E+02 -.903E+02 -.139E+02   -.273E+02 0.164E+02 0.131E+01   0.425E-04 0.109E-03 -.478E-04
   0.459E+02 0.667E+02 -.482E+01   -.465E+02 -.986E+02 0.561E+01   0.579E+00 0.318E+02 -.792E+00   0.604E-04 -.118E-03 0.200E-03
   0.540E+02 0.701E+02 -.144E+02   -.557E+02 -.102E+03 0.163E+02   0.163E+01 0.321E+02 -.184E+01   0.604E-04 -.893E-04 0.893E-04
   0.544E+02 0.698E+02 0.928E+01   -.557E+02 -.102E+03 -.967E+01   0.129E+01 0.322E+02 0.387E+00   0.114E-05 -.126E-03 0.413E-04
   -.544E+02 -.698E+02 -.927E+01   0.557E+02 0.102E+03 0.966E+01   -.130E+01 -.322E+02 -.386E+00   0.240E-04 0.118E-03 0.184E-04
   -.540E+02 -.701E+02 0.144E+02   0.557E+02 0.102E+03 -.163E+02   -.163E+01 -.321E+02 0.184E+01   -.293E-04 0.593E-04 -.167E-03
   -.459E+02 -.667E+02 0.481E+01   0.465E+02 0.986E+02 -.561E+01   -.576E+00 -.318E+02 0.793E+00   -.411E-04 0.114E-03 -.188E-03
   0.210E+02 0.242E+01 -.457E+02   -.345E+02 -.351E+01 0.763E+02   0.134E+02 0.108E+01 -.307E+02   -.549E-05 -.330E-04 0.169E-03
   -.197E+00 -.182E+00 -.488E+02   0.104E+00 0.157E+00 0.814E+02   0.904E-01 0.254E-01 -.326E+02   0.109E-03 -.326E-04 0.650E-04
   -.163E+01 -.405E+00 0.363E+02   0.288E+01 0.565E+00 -.686E+02   -.125E+01 -.159E+00 0.323E+02   0.670E-05 -.255E-04 -.126E-03
   0.162E+01 0.401E+00 -.363E+02   -.286E+01 -.562E+00 0.686E+02   0.124E+01 0.161E+00 -.323E+02   -.342E-05 0.253E-04 0.208E-03
   0.194E+00 0.183E+00 0.488E+02   -.979E-01 -.157E+00 -.814E+02   -.936E-01 -.255E-01 0.326E+02   -.986E-04 0.361E-04 -.125E-03
   -.211E+02 -.244E+01 0.456E+02   0.346E+02 0.353E+01 -.763E+02   -.135E+02 -.109E+01 0.306E+02   0.128E-04 0.260E-04 -.172E-03
   0.997E+02 0.501E+02 -.938E+01   -.977E+02 -.503E+02 0.961E+01   -.201E+01 0.230E+00 -.219E+00   0.209E-03 0.693E-04 0.546E-03
   0.111E+03 0.521E+02 -.259E+02   -.109E+03 -.531E+02 0.258E+02   -.189E+01 0.101E+01 0.175E+00   0.921E-04 -.144E-03 0.494E-03
   0.106E+03 0.479E+02 0.161E+02   -.104E+03 -.486E+02 -.161E+02   -.198E+01 0.695E+00 -.372E-01   0.158E-03 0.146E-04 0.377E-03
   -.106E+03 -.479E+02 -.161E+02   0.104E+03 0.485E+02 0.161E+02   0.198E+01 -.695E+00 0.377E-01   -.123E-03 -.349E-04 -.224E-03
   -.111E+03 -.521E+02 0.260E+02   0.109E+03 0.531E+02 -.258E+02   0.189E+01 -.101E+01 -.175E+00   -.296E-04 0.818E-04 -.629E-03
   -.997E+02 -.501E+02 0.937E+01   0.977E+02 0.504E+02 -.960E+01   0.201E+01 -.228E+00 0.220E+00   -.145E-03 -.880E-04 -.512E-03
   -.879E+02 0.685E+02 -.996E+01   0.874E+02 -.664E+02 0.989E+01   0.486E+00 -.208E+01 0.606E-01   -.336E-03 0.328E-04 0.168E-03
   -.979E+02 0.698E+02 -.248E+02   0.979E+02 -.676E+02 0.247E+02   0.369E-01 -.215E+01 0.174E+00   0.307E-03 0.194E-03 -.991E-04
   -.977E+02 0.659E+02 0.192E+02   0.973E+02 -.640E+02 -.192E+02   0.457E+00 -.196E+01 -.870E-01   -.115E-03 0.984E-04 -.133E-02
   0.977E+02 -.659E+02 -.193E+02   -.973E+02 0.640E+02 0.192E+02   -.457E+00 0.196E+01 0.867E-01   0.105E-03 -.441E-04 0.147E-02
   0.979E+02 -.698E+02 0.249E+02   -.979E+02 0.676E+02 -.247E+02   -.366E-01 0.215E+01 -.174E+00   -.276E-03 -.128E-03 -.121E-03
   0.879E+02 -.685E+02 0.996E+01   -.874E+02 0.664E+02 -.989E+01   -.488E+00 0.208E+01 -.629E-01   0.323E-03 -.348E-05 -.139E-03
   -.879E+01 -.111E+03 -.846E+01   0.740E+01 0.110E+03 0.890E+01   0.139E+01 0.155E+01 -.428E+00   -.827E-04 0.463E-04 -.581E-04
   -.112E+02 -.122E+03 -.251E+02   0.939E+01 0.121E+03 0.249E+02   0.184E+01 0.114E+01 0.131E+00   0.255E-03 -.370E-04 -.173E-03
   -.129E+02 -.116E+03 0.187E+02   0.114E+02 0.115E+03 -.186E+02   0.157E+01 0.135E+01 -.170E+00   0.312E-04 0.100E-03 0.895E-04
   0.129E+02 0.116E+03 -.188E+02   -.114E+02 -.115E+03 0.186E+02   -.157E+01 -.135E+01 0.171E+00   -.718E-04 -.111E-03 0.377E-04
   0.112E+02 0.122E+03 0.251E+02   -.938E+01 -.121E+03 -.250E+02   -.184E+01 -.114E+01 -.132E+00   -.297E-03 0.341E-04 -.738E-05
   0.878E+01 0.111E+03 0.845E+01   -.739E+01 -.110E+03 -.889E+01   -.139E+01 -.155E+01 0.429E+00   0.580E-04 -.624E-04 0.718E-04
   -.121E+01 -.486E+01 -.686E+02   0.119E+01 0.481E+01 0.687E+02   0.192E-01 0.498E-01 -.600E-01   -.305E-03 0.503E-03 0.553E-04
   0.131E+01 -.166E+01 -.309E+02   -.130E+01 0.158E+01 0.314E+02   -.101E-01 0.736E-01 -.470E+00   0.936E-04 0.384E-04 -.926E-04
   -.518E+01 -.712E+01 -.498E+02   0.505E+01 0.712E+01 0.500E+02   0.129E+00 0.345E-02 -.211E+00   -.649E-04 0.443E-03 -.164E-03
   -.130E+01 0.164E+01 0.309E+02   0.129E+01 -.156E+01 -.314E+02   0.970E-02 -.730E-01 0.470E+00   -.962E-04 -.395E-04 0.811E-04
   0.121E+01 0.487E+01 0.686E+02   -.119E+01 -.483E+01 -.687E+02   -.190E-01 -.500E-01 0.600E-01   0.289E-03 -.501E-03 -.688E-04
   0.518E+01 0.714E+01 0.497E+02   -.505E+01 -.714E+01 -.500E+02   -.129E+00 -.421E-02 0.211E+00   0.654E-04 -.434E-03 0.136E-03
   -.890E+01 -.534E+01 -.592E+02   0.866E+01 0.521E+01 0.595E+02   0.238E+00 0.127E+00 -.329E+00   0.133E-03 0.724E-04 0.222E-03
   0.102E+01 -.811E+00 -.494E+02   -.999E+00 0.801E+00 0.493E+02   -.230E-01 0.483E-02 0.319E-01   0.302E-03 0.385E-03 -.119E-03
   0.166E+01 0.296E+00 -.430E+02   -.165E+01 -.422E+00 0.432E+02   -.135E-01 0.131E+00 -.172E+00   -.906E-04 -.438E-04 -.250E-03
   -.169E+01 -.273E+00 0.430E+02   0.168E+01 0.400E+00 -.432E+02   0.141E-01 -.131E+00 0.172E+00   0.108E-03 0.473E-04 0.365E-03
   -.100E+01 0.824E+00 0.494E+02   0.981E+00 -.815E+00 -.494E+02   0.227E-01 -.485E-02 -.320E-01   -.317E-03 -.378E-03 -.104E-03
   0.892E+01 0.536E+01 0.592E+02   -.868E+01 -.522E+01 -.595E+02   -.239E+00 -.128E+00 0.329E+00   -.140E-03 -.648E-04 -.640E-04
   0.788E+01 0.397E+02 0.403E+00   -.876E+01 -.392E+02 -.300E+00   0.881E+00 -.589E+00 -.103E+00   0.424E-03 -.630E-04 -.548E-03
   0.892E+01 0.408E+02 -.670E+01   -.100E+02 -.399E+02 0.655E+01   0.109E+01 -.838E+00 0.149E+00   -.272E-03 -.395E-03 -.694E-03
   0.106E+02 0.401E+02 0.926E+01   -.117E+02 -.395E+02 -.920E+01   0.109E+01 -.630E+00 -.649E-01   0.266E-03 0.111E-03 -.360E-04
   -.106E+02 -.401E+02 -.927E+01   0.117E+02 0.395E+02 0.920E+01   -.109E+01 0.630E+00 0.661E-01   -.220E-03 -.727E-04 0.113E-03
   -.892E+01 -.408E+02 0.671E+01   0.100E+02 0.399E+02 -.656E+01   -.109E+01 0.839E+00 -.148E+00   0.243E-03 0.427E-03 0.656E-03
   -.787E+01 -.398E+02 -.415E+00   0.876E+01 0.392E+02 0.309E+00   -.879E+00 0.591E+00 0.105E+00   -.425E-03 0.793E-04 0.569E-03
   -.376E+02 -.105E+02 -.562E+01   0.376E+02 0.919E+01 0.547E+01   -.202E-01 0.130E+01 0.145E+00   -.792E-05 -.114E-03 0.154E-03
   -.393E+02 -.115E+02 -.788E+01   0.392E+02 0.101E+02 0.770E+01   0.181E+00 0.137E+01 0.183E+00   -.254E-03 -.198E-04 0.149E-03
   -.414E+02 -.133E+02 0.830E+01   0.413E+02 0.121E+02 -.820E+01   0.633E-01 0.119E+01 -.990E-01   0.106E-03 -.633E-04 -.967E-03
   0.414E+02 0.133E+02 -.831E+01   -.413E+02 -.121E+02 0.821E+01   -.645E-01 -.119E+01 0.994E-01   -.118E-03 0.369E-04 0.104E-02
   0.393E+02 0.115E+02 0.790E+01   -.392E+02 -.101E+02 -.772E+01   -.182E+00 -.137E+01 -.184E+00   0.213E-03 0.115E-05 -.222E-03
   0.376E+02 0.105E+02 0.561E+01   -.376E+02 -.920E+01 -.546E+01   0.188E-01 -.131E+01 -.145E+00   -.842E-06 0.854E-04 -.139E-03
   0.299E+02 -.295E+02 -.376E+01   -.288E+02 0.302E+02 0.365E+01   -.116E+01 -.640E+00 0.107E+00   -.120E-03 -.190E-03 0.656E-03
   0.303E+02 -.278E+02 -.759E+01   -.290E+02 0.283E+02 0.746E+01   -.129E+01 -.534E+00 0.133E+00   0.207E-03 -.143E-03 0.760E-03
   0.314E+02 -.294E+02 0.952E+01   -.304E+02 0.299E+02 -.940E+01   -.102E+01 -.481E+00 -.119E+00   -.674E-04 -.198E-03 0.465E-03
   -.314E+02 0.294E+02 -.952E+01   0.304E+02 -.299E+02 0.940E+01   0.102E+01 0.481E+00 0.120E+00   0.990E-04 0.176E-03 -.410E-03
   -.303E+02 0.278E+02 0.761E+01   0.290E+02 -.283E+02 -.748E+01   0.130E+01 0.534E+00 -.135E+00   -.159E-03 0.124E-03 -.840E-03
   -.299E+02 0.295E+02 0.374E+01   0.288E+02 -.302E+02 -.363E+01   0.116E+01 0.640E+00 -.106E+00   0.112E-03 0.178E-03 -.662E-03
   -.182E+01 -.132E+00 0.722E+02   0.210E+01 0.161E+00 -.800E+02   -.283E+00 -.284E-01 0.784E+01   -.227E-04 0.868E-05 0.223E-04
   0.286E+00 0.518E-01 -.706E+02   -.309E+00 -.530E-01 0.785E+02   0.204E-01 0.158E-02 -.789E+01   -.226E-04 0.122E-04 -.320E-04
   0.219E+02 0.111E+01 -.648E+02   -.251E+02 -.138E+01 0.719E+02   0.321E+01 0.264E+00 -.710E+01   0.142E-04 0.739E-05 -.542E-04
   -.218E+02 -.111E+01 0.648E+02   0.250E+02 0.137E+01 -.719E+02   -.320E+01 -.263E+00 0.710E+01   -.948E-05 -.703E-05 0.451E-04
   -.282E+00 -.524E-01 0.706E+02   0.305E+00 0.537E-01 -.785E+02   -.198E-01 -.169E-02 0.789E+01   0.239E-04 -.133E-04 0.266E-04
   0.183E+01 0.128E+00 -.722E+02   -.212E+01 -.156E+00 0.800E+02   0.284E+00 0.279E-01 -.784E+01   0.218E-04 -.855E-05 0.324E-05
 -----------------------------------------------------------------------------------------------
   0.474E-01 0.364E-03 0.111E-01   -.654E-12 0.304E-12 -.682E-12   -.462E-01 -.154E-02 -.112E-01   0.664E-04 -.323E-04 0.622E-04
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      2.80580      0.68391      0.50912         0.001565     -0.002525      0.003332
      2.93625      0.74288      7.36734        -0.001340     -0.005827     -0.000742
      2.79341      0.65640     14.33464        -0.000110      0.000491     -0.002429
      1.98402      7.61602      6.40003         0.000238     -0.000593      0.002169
      1.84122      7.52952     13.36720         0.001363      0.005694      0.000884
      1.97197      7.58853     20.22531        -0.002022      0.002678     -0.003826
      7.49318      2.16595      0.45177        -0.000521      0.000305      0.003344
      7.43629      2.19043      7.36110         0.000014      0.000180     -0.000887
      7.54002      2.13932     14.30421        -0.007655      0.005771      0.009242
     -2.76241      6.13309      6.43031         0.007534     -0.006160     -0.009641
     -2.65885      6.08200     13.37349         0.000186     -0.000079      0.000858
     -2.71566      6.10651     20.28277         0.000769     -0.000054     -0.002693
      3.95516      5.39446      0.44425         0.006181      0.004802      0.001021
      3.95154      5.34264      7.35380         0.000688     -0.002150      0.003463
      3.94742      5.44678     14.29244         0.000066     -0.001667      0.003297
      0.83012      2.82563      6.44210        -0.000336      0.001569     -0.003131
      0.82595      2.92981     13.38078        -0.000857      0.001861     -0.002653
      0.82238      2.87790     20.29033        -0.006156     -0.004399     -0.001684
      1.85019      7.54274      3.89838        -0.000600      0.001621     -0.002077
      1.95582      7.60246     10.86963        -0.003243     -0.002988     -0.001907
      1.84704      7.54200     17.72388        -0.002938     -0.002758      0.005485
      2.93033      0.73026      3.01052         0.003049      0.003170     -0.004811
      2.82167      0.66997      9.86493         0.003206      0.002634      0.002114
      2.92747      0.72978     16.83628         0.000984     -0.001856      0.001751
     -2.69403      6.12996      3.93099        -0.001694      0.001739     -0.005051
     -2.80106      6.18450     10.87668        -0.001188      0.003124      0.004737
     -2.78836      6.18894     17.77957        -0.000306     -0.005767      0.000217
      7.56584      2.08355      2.95502         0.000230      0.006683     -0.000965
      7.57844      2.08799      9.85793         0.001297     -0.003351     -0.004577
      7.47176      2.14241     16.80349         0.001834     -0.001640      0.005018
      0.83020      2.88235      3.94131        -0.000206     -0.001650      0.003567
      0.83254      2.74017     10.88625         0.001115      0.000121      0.002160
      0.83803      2.77265     17.78770        -0.003283     -0.001215      0.004444
      3.93957      5.49971      2.94689         0.003390      0.001136     -0.004275
      3.94496      5.53213      9.84837        -0.001659     -0.000037     -0.002565
      3.94738      5.38997     16.79322         0.000217      0.001533     -0.003786
     -0.85343      4.03433      1.74118        -0.002874     -0.003668      0.002654
     -0.83986      4.02470      8.63770         0.002067      0.000821      0.001735
     -0.84836      4.03729     15.57736        -0.000375     -0.003973      0.006404
      5.62598      4.23514      5.15712         0.000885      0.004419     -0.006240
      5.61735      4.24768     12.09688        -0.001340     -0.000035     -0.001782
      5.63098      4.23812     18.99337         0.003313      0.004129     -0.002590
      1.70736      5.51045      1.69514        -0.004285     -0.001927     -0.000907
      1.71199      5.54095      8.61054        -0.002179     -0.000694     -0.004318
      1.70839      5.50965     15.54053        -0.004360     -0.005896     -0.002266
      3.06916      2.76276      5.19402         0.004164      0.005639      0.002211
      3.06549      2.73159     12.12407         0.002432      0.000586      0.004319
      3.07025      2.76209     19.03946         0.003098      0.002437      0.000750
     -0.87745      6.98739      1.73819        -0.003326      0.002895     -0.000303
     -0.87279      6.98711      8.62181         0.000447      0.000316      0.000439
     -0.85722      6.99461     15.56749        -0.000048     -0.003098      0.001468
      5.63471      1.27783      5.16711         0.000214      0.002902     -0.001553
      5.65034      1.28536     12.11272        -0.000677     -0.001231     -0.000208
      5.65520      1.28509     18.99630         0.003673     -0.004542      0.000063
      5.02735      1.01496      1.66422        -0.002291     -0.002181      0.003631
      5.03670      1.01757      8.70181        -0.002483     -0.002158      0.000171
      5.01148      1.03981     15.48749         0.003670      0.002478     -0.003773
     -0.23394      7.23263      5.24695        -0.003463     -0.002683      0.004020
     -0.25925      7.25495     12.03275         0.002529      0.001988     -0.000326
     -0.24978      7.25754     19.07042         0.002551      0.002470     -0.003336
      6.14661      3.80787      1.78462         0.001894     -0.007762      0.000458
      6.15302      3.84610      8.73004        -0.000754     -0.003156      0.001547
      6.14516      3.84339     15.53380         0.003044     -0.003559      0.000427
     -1.36754      4.42896      5.20080        -0.002611      0.003832     -0.000667
     -1.37554      4.42639     12.00452         0.000713      0.003231     -0.001810
     -1.36907      4.46468     18.94987        -0.000775      0.007066     -0.000200
      3.17610      3.41013      1.75939        -0.009623      0.004851     -0.001462
      3.14357      3.41162      8.72562        -0.000218     -0.001079      0.000346
      3.15282      3.39094     15.51652         0.000373      0.000024     -0.000482
      1.62479      4.88144      5.21798        -0.001123      0.000290      0.000513
      1.63377      4.86080     12.00892         0.000461      0.002297     -0.000558
      1.60134      4.86229     18.97517         0.009590     -0.005128      0.001614
      0.05062      0.00422      1.60401         0.006254     -0.003788      0.001040
      0.00517      0.00186      8.26600        -0.003124      0.000212     -0.000207
     -4.79179      8.26869     15.79678        -0.002610      0.001372      0.000751
      0.01722      0.00366      4.93781         0.002447     -0.001037     -0.000580
     -4.77987      8.27057     12.46866         0.002758     -0.000268     -0.000302
     -0.04945     -0.00425     19.13062        -0.006051      0.003816     -0.001420
      1.20522      2.13538      1.77942        -0.000709      0.006453      0.007663
      1.18743      2.04327      8.65372         0.003302     -0.002420      0.003862
      1.18397      2.07218     15.55303         0.002854     -0.001753     -0.008213
      3.59353      6.20027      5.18157        -0.002729      0.001614      0.007927
      3.59007      6.22916     12.08085        -0.003720      0.002313     -0.003940
      3.57231      6.13674     18.95505         0.000888     -0.006614     -0.007505
      7.18622     -0.00868      1.72101         0.000336      0.000057     -0.006981
      7.19589      0.00112      8.64096         0.001443     -0.001091     -0.003486
      7.14192      0.00331     15.53203        -0.003250      0.001950      0.003078
      2.41176     -0.00327      5.20247         0.002994     -0.002060     -0.003071
     -2.41846      8.27132     12.09365        -0.001429      0.001334      0.003322
      2.36723      0.00870     19.01363        -0.000373     -0.000073      0.007404
     -3.55968      6.15253      1.76268        -0.002058      0.000703      0.007599
      5.95448      6.22458      8.64643         0.002819      0.001048      0.003052
     -3.58222      6.20564     15.54106         0.005786      0.003089     -0.009783
     -1.19236      2.06681      5.19348        -0.005782     -0.003348      0.009917
     -1.17701      2.04786     12.08815        -0.002920     -0.000802     -0.003448
     -1.21496      2.12007     18.97186         0.001886     -0.000781     -0.007581
     -0.01116      5.49144      6.92658         0.001389      0.007303      0.004477
     -0.00785      5.50403     13.81205        -0.000672      0.000686     -0.002712
     -0.02578      5.49572      0.00885        -0.000445      0.000481      0.004122
      4.78539      2.76846      6.92248         0.000723     -0.000770      0.002612
      4.78872      2.78102     13.80797        -0.001414     -0.007335     -0.004596
      4.80337      2.77673     20.72567         0.000294     -0.000598     -0.003463
      4.75461      2.70911      3.47240        -0.003312     -0.006103      0.009011
      4.77084      2.74392     10.40386        -0.003014     -0.004675      0.000598
      4.76405      2.73668     17.27579        -0.003600      0.004125     -0.008253
      0.01345      5.53573      3.45874         0.003700     -0.004068      0.008215
      0.00660      5.52857     10.33069         0.002984      0.004603     -0.000615
      0.02291      5.56341     17.26215         0.003494      0.006337     -0.008984
      3.66692      0.24729      1.72788        -0.002958     -0.001647     -0.000541
      3.67791      0.24891      8.63854         0.004835      0.000816     -0.000306
      3.66375      0.25085     15.55442        -0.005016     -0.003594      0.001700
      1.11380      8.02160      5.18017         0.004235      0.004086     -0.001308
      1.09958      8.02354     12.09601        -0.004864     -0.000054      0.000324
      1.11069      8.02512     19.00661         0.003024      0.002939      0.000287
      7.50850      3.04171      1.73402        -0.002061      0.000109     -0.003296
      7.49950      3.05793      8.64725         0.001595     -0.001405      0.000816
      7.49909      3.06358     15.55308        -0.001265      0.000208      0.002409
     -2.72142      5.20884      5.18142        -0.000306     -0.000682     -0.001724
     -2.72205      5.21452     12.08733        -0.001505      0.000760     -0.001050
     -2.73096      5.23079     19.00054         0.000815     -0.000730      0.003161
      3.16122      4.97289      1.71056        -0.002592     -0.002356     -0.005147
      3.15489      4.97118      8.63427         0.001813      0.000075     -0.003516
      3.15279      4.95284     15.53289        -0.002156      0.000290     -0.002325
      1.62475      3.31955      5.20164         0.002684     -0.000573      0.002489
      1.62256      3.30125     12.10031        -0.001175     -0.000782      0.003272
      1.61631      3.29953     19.02404         0.003537      0.002168      0.005396
      0.05320      0.00737      3.95842         0.000683     -0.000008      0.000619
     -4.78259      8.27023     13.44676        -0.002743      0.000393     -0.000368
      9.10392     -0.03696     20.02314        -0.000788      0.000849     -0.000036
      0.44788      0.03674      0.71080         0.000769     -0.000662      0.000076
      0.00782      0.00222      7.28789         0.002854     -0.000370      0.000868
     -4.82796      8.26504     16.77618        -0.000682     -0.000039     -0.000702
 -----------------------------------------------------------------------------------
    total drift:                                0.001311     -0.001205     -0.000048


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -934.63231046 eV

  energy  without entropy=     -934.63231046  energy(sigma->0) =     -934.63231046
 
 d Force = 0.1592600E-03[ 0.115E-03, 0.203E-03]  d Energy = 0.1626499E-03-0.339E-05
 d Force = 0.3624579E-01[ 0.363E-01, 0.362E-01]  d Ewald  = 0.3624579E-01-0.381E-08


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.04: real time    0.04


--------------------------------------------------------------------------------------------------------


 stress matrix after NEB project (eV)
    -46.90134      0.56332     -0.01966
      0.56332    -43.95241     -0.24181
     -0.01965     -0.24181    -45.86995
  FORCES: max atom, RMS     0.013699    0.005818
  FORCE total and by dimension    0.066846    0.009917
  Stress total and by dimension   78.970590   46.901335
 Conjugate gradient step on ions:
 trial-energy change:   -0.000163  1 .order   -0.000159   -0.000203   -0.000115
  (g-gl).g = 0.186E-03      g.g   = 0.214E-03  gl.gl    = 0.261E-03
 g(Force)  = 0.214E-03   g(Stress)= 0.000E+00 ortho     = 0.316E-04
 gamma     =   0.71392
 trial     =   0.85827
 opt step  =   1.97712  (harmonic =   1.97712) maximal distance =0.00180803
 next E    =  -934.632382   (d E  =  -0.00023)


--------------------------------------------------------------------------------------------------------


    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   :      61326.68 KBytes
  max/ min on nodes  :       5747.78       4789.07

    ORTHCH:  cpu time    0.24: real time    0.25
     LOOP+:  cpu time   10.40: real time   10.46


----------------------------------------- Iteration   91(   1)  ---------------------------------------


    POTLOK:  cpu time    0.03: real time    0.03
    SETDIJ:  cpu time    0.01: real time    0.01
     EDDAV:  cpu time    1.74: real time    1.75
       DOS:  cpu time    0.00: real time    0.00
    CHARGE:  cpu time    0.05: real time    0.05
    MIXING:  cpu time    0.00: real time    0.00
    --------------------------------------------
      LOOP:  cpu time    1.83: real time    1.83

 eigenvalue-minimisations  :  4176
 total energy-change (2. order) : 0.2792625E-03  (-0.1700456E-01)
 number of electron     863.9999969 magnetization 
 augmentation part      122.8598878 magnetization 

 Broyden mixing:
  rms(total) = 0.89989E-02    rms(broyden)= 0.89595E-02
  rms(prec ) = 0.91705E-02
  weight for this iteration     100.00

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      3158.96111844
  Ewald energy   TEWEN  =    -49543.73199353
  -Hartree energ DENC   =    -17288.03104584
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      3631.57519435
  PAW double counting   =    101740.04858688  -101736.29823719
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -8039.84193805
  atomic energy  EATOM  =     67142.68628395
  ---------------------------------------------------
  free energy    TOTEN  =      -934.63203098 eV

  energy without entropy =     -934.63203098  energy(sigma->0) =     -934.63203098


--------------------------------------------------------------------------------------------------------




----------------------------------------- Iteration   91(   2)  ---------------------------------------


    POTLOK:  cpu time    0.03: real time    0.03
    SETDIJ:  cpu time    0.01: real time    0.01
    EDDIAG:  cpu time    0.34: real time    0.34
  RMM-DIIS:  cpu time    0.72: real time    0.73
    ORTHCH:  cpu time    0.12: real time    0.12
       DOS:  cpu time    0.00: real time    0.00
    CHARGE:  cpu time    0.04: real time    0.05
    MIXING:  cpu time    0.00: real time    0.00
    --------------------------------------------
      LOOP:  cpu time    1.27: real time    1.28

 eigenvalue-minimisations  :  4176
 total energy-change (2. order) :-0.4024328E-03  (-0.4615204E-03)
 number of electron     863.9999969 magnetization 
 augmentation part      122.8598927 magnetization 

 Broyden mixing:
  rms(total) = 0.35664E-02    rms(broyden)= 0.35534E-02
  rms(prec ) = 0.37369E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.9717
  0.9717

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      3158.96111844
  Ewald energy   TEWEN  =    -49543.73199353
  -Hartree energ DENC   =    -17288.04923631
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      3631.57653097
  PAW double counting   =    101742.14689190  -101738.39688598
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -8039.82514285
  atomic energy  EATOM  =     67142.68628395
  ---------------------------------------------------
  free energy    TOTEN  =      -934.63243341 eV

  energy without entropy =     -934.63243341  energy(sigma->0) =     -934.63243341


--------------------------------------------------------------------------------------------------------




----------------------------------------- Iteration   91(   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    0.05
    MIXING:  cpu time    0.00: real time    0.00
    --------------------------------------------
      LOOP:  cpu time    1.44: real time    1.45

 eigenvalue-minimisations  :  5055
 total energy-change (2. order) : 0.3013901E-04  (-0.1531697E-04)
 number of electron     863.9999969 magnetization 
 augmentation part      122.8599305 magnetization 

 Broyden mixing:
  rms(total) = 0.22506E-02    rms(broyden)= 0.22487E-02
  rms(prec ) = 0.23673E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.6513
  1.0548  2.2477

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      3158.96111844
  Ewald energy   TEWEN  =    -49543.73199353
  -Hartree energ DENC   =    -17288.05188399
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      3631.57672630
  PAW double counting   =    101742.57702857  -101738.82755024
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -8039.82213278
  atomic energy  EATOM  =     67142.68628395
  ---------------------------------------------------
  free energy    TOTEN  =      -934.63240327 eV

  energy without entropy =     -934.63240327  energy(sigma->0) =     -934.63240327


--------------------------------------------------------------------------------------------------------




----------------------------------------- Iteration   91(   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  :  4354
 total energy-change (2. order) : 0.7329829E-05  (-0.7822748E-05)
 number of electron     863.9999969 magnetization 
 augmentation part      122.8599894 magnetization 

 Broyden mixing:
  rms(total) = 0.72923E-03    rms(broyden)= 0.72832E-03
  rms(prec ) = 0.77189E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.3246
  2.2116  0.9558  0.8066

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      3158.96111844
  Ewald energy   TEWEN  =    -49543.73199353
  -Hartree energ DENC   =    -17288.05271726
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      3631.57682816
  PAW double counting   =    101743.21122441  -101739.46261080
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -8039.82052933
  atomic energy  EATOM  =     67142.68628395
  ---------------------------------------------------
  free energy    TOTEN  =      -934.63239594 eV

  energy without entropy =     -934.63239594  energy(sigma->0) =     -934.63239594


--------------------------------------------------------------------------------------------------------




----------------------------------------- Iteration   91(   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    0.70: real time    0.70
    ORTHCH:  cpu time    0.12: real time    0.12
       DOS:  cpu time    0.00: real time    0.00
    CHARGE:  cpu time    0.05: real time    0.05
    MIXING:  cpu time    0.00: real time    0.00
    --------------------------------------------
      LOOP:  cpu time    1.24: real time    1.25

 eigenvalue-minimisations  :  3598
 total energy-change (2. order) : 0.1505818E-05  (-0.5397619E-06)
 number of electron     863.9999969 magnetization 
 augmentation part      122.8599881 magnetization 

 Broyden mixing:
  rms(total) = 0.41825E-03    rms(broyden)= 0.41820E-03
  rms(prec ) = 0.44108E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.4293
  2.1763  0.8988  1.3210  1.3210

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      3158.96111844
  Ewald energy   TEWEN  =    -49543.73199353
  -Hartree energ DENC   =    -17288.05337910
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      3631.57686164
  PAW double counting   =    101743.26095382  -101739.51238672
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -8039.81985294
  atomic energy  EATOM  =     67142.68628395
  ---------------------------------------------------
  free energy    TOTEN  =      -934.63239444 eV

  energy without entropy =     -934.63239444  energy(sigma->0) =     -934.63239444


--------------------------------------------------------------------------------------------------------




----------------------------------------- Iteration   91(   6)  ---------------------------------------


    POTLOK:  cpu time    0.03: real time    0.03
    SETDIJ:  cpu time    0.01: real time    0.01
    EDDIAG:  cpu time    0.34: real time    0.34
  RMM-DIIS:  cpu time    0.79: real time    0.79
    ORTHCH:  cpu time    0.12: real time    0.12
       DOS:  cpu time    0.00: real time    0.00
    --------------------------------------------
      LOOP:  cpu time    1.29: real time    1.30

 eigenvalue-minimisations  :  4234
 total energy-change (2. order) :-0.1886219E-06  (-0.7505293E-06)
 number of electron     863.9999969 magnetization 
 augmentation part      122.8599881 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      3158.96111844
  Ewald energy   TEWEN  =    -49543.73199353
  -Hartree energ DENC   =    -17288.05420973
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      3631.57690110
  PAW double counting   =    101743.36626208  -101739.61777519
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -8039.81898173
  atomic energy  EATOM  =     67142.68628395
  ---------------------------------------------------
  free energy    TOTEN  =      -934.63239463 eV

  energy without entropy =     -934.63239463  energy(sigma->0) =     -934.63239463


--------------------------------------------------------------------------------------------------------




 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 -71.5088       2 -71.4662       3 -71.4785       4 -71.4784       5 -71.4655
       6 -71.5089       7 -71.5097       8 -71.4601       9 -71.4918      10 -71.4921
      11 -71.4597      12 -71.5096      13 -71.5001      14 -71.4597      15 -71.5073
      16 -71.5073      17 -71.4592      18 -71.5003      19 -71.4750      20 -71.4922
      21 -71.5067      22 -71.5068      23 -71.4922      24 -71.4755      25 -71.4913
      26 -71.4868      27 -71.5342      28 -71.5339      29 -71.4870      30 -71.4918
      31 -71.5036      32 -71.4814      33 -71.5157      34 -71.5160      35 -71.4814
      36 -71.5042      37 -71.7509      38 -71.7307      39 -71.6954      40 -71.6963
      41 -71.7314      42 -71.7522      43 -71.7364      44 -71.7271      45 -71.7067
      46 -71.7073      47 -71.7275      48 -71.7375      49 -71.7107      50 -71.7293
      51 -71.7054      52 -71.7062      53 -71.7297      54 -71.7115      55 -71.6983
      56 -71.6974      57 -71.6950      58 -71.6951      59 -71.6971      60 -71.6979
      61 -71.7552      62 -71.6912      63 -71.6934      64 -71.6929      65 -71.6909
      66 -71.7546      67 -71.7390      68 -71.6904      69 -71.6930      70 -71.6929
      71 -71.6896      72 -71.7387      73 -71.3114      74 -71.0882      75 -71.1495
      76 -71.1495      77 -71.0880      78 -71.3120      79 -44.6591      80 -44.5902
      81 -44.6183      82 -44.6184      83 -44.5902      84 -44.6595      85 -44.7031
      86 -44.5994      87 -44.6122      88 -44.6124      89 -44.5995      90 -44.7038
      91 -44.6245      92 -44.5854      93 -44.6290      94 -44.6291      95 -44.5852
      96 -44.6247      97 -44.7932      98 -44.9506      99 -44.8787     100 -44.9514
     101 -44.7934     102 -44.8794     103 -44.8334     104 -44.8651     105 -44.9032
     106 -44.9025     107 -44.8645     108 -44.8327     109 -86.5581     110 -86.5421
     111 -86.5356     112 -86.5356     113 -86.5420     114 -86.5583     115 -86.5828
     116 -86.5392     117 -86.5381     118 -86.5382     119 -86.5391     120 -86.5829
     121 -86.5686     122 -86.5377     123 -86.5457     124 -86.5456     125 -86.5375
     126 -86.5688     127 -35.7950     128 -35.7657     129 -36.2026     130 -36.2005
     131 -35.7653     132 -35.7941
 
 
 
 E-fermi :   2.0548     XC(G=0): -10.0062     alpha+bet :-11.5698


 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -36.0581      2.00000
      2     -36.0573      2.00000
      3     -36.0180      2.00000
      4     -36.0173      2.00000
      5     -35.9942      2.00000
      6     -35.9935      2.00000
      7     -35.9863      2.00000
      8     -35.9857      2.00000
      9     -35.9519      2.00000
     10     -35.9511      2.00000
     11     -35.9156      2.00000
     12     -35.9154      2.00000
     13     -35.8229      2.00000
     14     -35.8222      2.00000
     15     -35.7875      2.00000
     16     -35.7871      2.00000
     17     -35.7541      2.00000
     18     -35.7539      2.00000
     19     -35.7519      2.00000
     20     -35.7518      2.00000
     21     -35.7415      2.00000
     22     -35.7413      2.00000
     23     -35.7369      2.00000
     24     -35.7368      2.00000
     25     -35.7226      2.00000
     26     -35.7219      2.00000
     27     -35.7137      2.00000
     28     -35.7137      2.00000
     29     -35.7091      2.00000
     30     -35.7084      2.00000
     31     -18.3206      2.00000
     32     -18.2988      2.00000
     33     -18.2939      2.00000
     34     -18.2859      2.00000
     35     -18.2710      2.00000
     36     -18.2581      2.00000
     37     -18.2533      2.00000
     38     -18.2465      2.00000
     39     -18.2463      2.00000
     40     -18.2229      2.00000
     41     -18.2206      2.00000
     42     -18.1691      2.00000
     43     -18.1676      2.00000
     44     -18.1570      2.00000
     45     -18.1508      2.00000
     46     -18.1506      2.00000
     47     -18.0721      2.00000
     48     -18.0633      2.00000
     49     -17.5637      2.00000
     50     -17.4508      2.00000
     51     -17.4436      2.00000
     52     -17.3015      2.00000
     53     -17.2952      2.00000
     54     -17.2728      2.00000
     55     -17.2445      2.00000
     56     -17.2419      2.00000
     57     -17.2336      2.00000
     58     -17.2332      2.00000
     59     -17.2294      2.00000
     60     -17.2283      2.00000
     61     -17.2113      2.00000
     62     -17.1841      2.00000
     63     -17.1838      2.00000
     64     -17.1810      2.00000
     65     -17.1794      2.00000
     66     -17.1753      2.00000
     67     -17.1603      2.00000
     68     -17.1474      2.00000
     69     -17.1323      2.00000
     70     -17.1132      2.00000
     71     -17.1077      2.00000
     72     -17.1035      2.00000
     73     -17.0883      2.00000
     74     -17.0842      2.00000
     75     -17.0823      2.00000
     76     -17.0791      2.00000
     77     -17.0757      2.00000
     78     -17.0720      2.00000
     79     -17.0698      2.00000
     80     -17.0549      2.00000
     81     -17.0518      2.00000
     82     -17.0466      2.00000
     83     -17.0449      2.00000
     84     -17.0377      2.00000
     85     -17.0362      2.00000
     86     -17.0288      2.00000
     87     -17.0278      2.00000
     88     -17.0039      2.00000
     89     -16.9913      2.00000
     90     -16.9626      2.00000
     91     -16.9613      2.00000
     92     -16.9517      2.00000
     93     -16.9345      2.00000
     94     -16.9292      2.00000
     95     -16.9244      2.00000
     96     -16.9218      2.00000
     97     -16.9125      2.00000
     98     -16.8968      2.00000
     99     -16.8934      2.00000
    100     -16.8902      2.00000
    101     -16.8860      2.00000
    102     -16.8823      2.00000
    103     -16.8807      2.00000
    104     -16.8763      2.00000
    105     -16.8735      2.00000
    106     -16.8666      2.00000
    107     -16.8631      2.00000
    108     -16.8628      2.00000
    109     -16.8580      2.00000
    110     -16.8526      2.00000
    111     -16.8502      2.00000
    112     -16.8461      2.00000
    113     -16.8429      2.00000
    114     -16.8402      2.00000
    115     -16.8369      2.00000
    116     -16.8044      2.00000
    117     -16.8021      2.00000
    118     -16.7913      2.00000
    119     -16.7826      2.00000
    120     -16.7757      2.00000
    121     -16.7709      2.00000
    122     -16.7375      2.00000
    123     -16.7322      2.00000
    124     -16.6993      2.00000
    125     -16.6970      2.00000
    126     -16.6958      2.00000
    127     -16.6882      2.00000
    128     -16.6833      2.00000
    129     -16.6821      2.00000
    130     -16.6762      2.00000
    131     -16.6442      2.00000
    132     -16.6440      2.00000
    133     -16.6396      2.00000
    134     -16.6325      2.00000
    135     -16.6138      2.00000
    136     -16.6128      2.00000
    137     -16.5960      2.00000
    138     -16.5916      2.00000
    139     -15.5859      2.00000
    140     -15.4438      2.00000
    141     -15.4426      2.00000
    142     -15.4336      2.00000
    143     -15.4237      2.00000
    144     -15.3878      2.00000
    145     -15.3812      2.00000
    146     -15.3806      2.00000
    147     -15.3709      2.00000
    148     -15.3583      2.00000
    149     -15.3524      2.00000
    150     -15.3474      2.00000
    151     -15.3229      2.00000
    152     -15.3176      2.00000
    153     -15.3141      2.00000
    154     -15.3067      2.00000
    155     -15.2520      2.00000
    156     -15.2459      2.00000
    157     -15.2383      2.00000
    158     -15.2363      2.00000
    159     -15.2283      2.00000
    160     -15.2251      2.00000
    161     -15.2185      2.00000
    162     -15.2041      2.00000
    163     -15.2036      2.00000
    164     -15.1928      2.00000
    165     -15.1894      2.00000
    166     -15.1885      2.00000
    167     -15.1806      2.00000
    168     -15.1781      2.00000
    169     -15.1714      2.00000
    170     -15.1688      2.00000
    171     -15.1672      2.00000
    172     -15.1623      2.00000
    173     -15.1445      2.00000
    174     -15.1409      2.00000
    175     -15.1093      2.00000
    176     -15.1000      2.00000
    177     -15.0928      2.00000
    178     -15.0879      2.00000
    179     -15.0842      2.00000
    180     -15.0832      2.00000
    181     -15.0802      2.00000
    182     -15.0567      2.00000
    183     -15.0552      2.00000
    184     -15.0425      2.00000
    185     -15.0409      2.00000
    186     -15.0356      2.00000
    187     -15.0335      2.00000
    188     -15.0152      2.00000
    189     -15.0112      2.00000
    190     -14.9647      2.00000
    191     -14.9505      2.00000
    192     -14.9493      2.00000
    193     -14.9319      2.00000
    194     -14.8010      2.00000
    195     -14.7420      2.00000
    196     -14.7187      2.00000
    197     -14.6530      2.00000
    198     -14.6399      2.00000
    199      -5.3277      2.00000
    200      -5.1834      2.00000
    201      -5.1755      2.00000
    202      -5.0017      2.00000
    203      -4.9970      2.00000
    204      -4.9345      2.00000
    205      -4.9248      2.00000
    206      -4.9145      2.00000
    207      -4.9068      2.00000
    208      -4.9051      2.00000
    209      -4.8946      2.00000
    210      -4.8544      2.00000
    211      -4.8463      2.00000
    212      -4.8262      2.00000
    213      -4.8204      2.00000
    214      -4.8203      2.00000
    215      -4.8160      2.00000
    216      -4.8145      2.00000
    217      -3.2855      2.00000
    218      -3.1324      2.00000
    219      -3.0810      2.00000
    220      -3.0740      2.00000
    221      -3.0367      2.00000
    222      -3.0212      2.00000
    223      -3.0191      2.00000
    224      -3.0181      2.00000
    225      -3.0006      2.00000
    226      -2.9942      2.00000
    227      -2.9941      2.00000
    228      -2.9785      2.00000
    229      -2.9768      2.00000
    230      -2.9724      2.00000
    231      -2.9641      2.00000
    232      -2.9324      2.00000
    233      -2.9285      2.00000
    234      -2.9269      2.00000
    235      -2.8664      2.00000
    236      -2.8417      2.00000
    237      -2.8159      2.00000
    238      -2.7800      2.00000
    239      -2.7736      2.00000
    240      -2.7535      2.00000
    241      -2.7486      2.00000
    242      -2.7171      2.00000
    243      -2.6916      2.00000
    244      -2.6601      2.00000
    245      -2.6510      2.00000
    246      -2.6411      2.00000
    247      -2.6399      2.00000
    248      -2.6335      2.00000
    249      -2.6050      2.00000
    250      -2.6007      2.00000
    251      -2.5735      2.00000
    252      -2.5600      2.00000
    253      -2.5519      2.00000
    254      -2.5487      2.00000
    255      -2.5444      2.00000
    256      -2.5442      2.00000
    257      -2.4884      2.00000
    258      -2.4795      2.00000
    259      -2.4713      2.00000
    260      -2.4649      2.00000
    261      -2.4614      2.00000
    262      -2.4529      2.00000
    263      -2.4395      2.00000
    264      -2.4368      2.00000
    265      -2.4190      2.00000
    266      -2.4182      2.00000
    267      -2.4143      2.00000
    268      -2.4128      2.00000
    269      -2.4022      2.00000
    270      -2.3546      2.00000
    271      -2.3389      2.00000
    272      -2.3178      2.00000
    273      -2.3156      2.00000
    274      -2.1514      2.00000
    275      -1.8721      2.00000
    276      -1.7637      2.00000
    277      -1.1062      2.00000
    278      -1.0887      2.00000
    279      -1.0834      2.00000
    280      -1.0628      2.00000
    281      -1.0432      2.00000
    282      -1.0088      2.00000
    283      -0.8857      2.00000
    284      -0.8712      2.00000
    285      -0.8683      2.00000
    286      -0.8610      2.00000
    287      -0.7923      2.00000
    288      -0.7849      2.00000
    289      -0.7413      2.00000
    290      -0.7395      2.00000
    291      -0.7178      2.00000
    292      -0.6932      2.00000
    293      -0.6843      2.00000
    294      -0.6782      2.00000
    295      -0.6742      2.00000
    296      -0.6685      2.00000
    297      -0.6601      2.00000
    298      -0.6140      2.00000
    299      -0.5284      2.00000
    300      -0.5186      2.00000
    301      -0.5112      2.00000
    302      -0.5091      2.00000
    303      -0.5067      2.00000
    304      -0.4955      2.00000
    305      -0.4893      2.00000
    306      -0.4676      2.00000
    307      -0.4630      2.00000
    308      -0.4630      2.00000
    309      -0.4585      2.00000
    310      -0.4496      2.00000
    311      -0.4382      2.00000
    312      -0.4039      2.00000
    313      -0.3979      2.00000
    314      -0.3882      2.00000
    315      -0.3668      2.00000
    316      -0.3533      2.00000
    317      -0.3530      2.00000
    318      -0.3480      2.00000
    319      -0.3449      2.00000
    320      -0.3328      2.00000
    321      -0.3123      2.00000
    322      -0.3106      2.00000
    323      -0.3012      2.00000
    324      -0.2765      2.00000
    325      -0.2646      2.00000
    326      -0.2642      2.00000
    327      -0.2586      2.00000
    328      -0.2463      2.00000
    329      -0.0637      2.00000
    330      -0.0541      2.00000
    331       0.0130      2.00000
    332       0.0200      2.00000
    333       0.0392      2.00000
    334       0.0446      2.00000
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    493       9.4256      0.00000
    494       9.4272      0.00000
    495       9.4445      0.00000
    496       9.4516      0.00000
    497       9.4594      0.00000
    498       9.4665      0.00000
    499       9.4672      0.00000
    500       9.4872      0.00000
    501       9.5047      0.00000
    502       9.5125      0.00000
    503       9.5162      0.00000
    504       9.5411      0.00000
    505       9.5514      0.00000
    506       9.5795      0.00000
    507       9.6047      0.00000
    508       9.6135      0.00000
    509       9.6348      0.00000
    510       9.6658      0.00000
    511       9.6745      0.00000
    512       9.6794      0.00000
    513       9.7076      0.00000
    514       9.7187      0.00000
    515       9.7427      0.00000
    516       9.7524      0.00000
    517       9.7639      0.00000
    518       9.7980      0.00000
    519       9.8102      0.00000
    520       9.8447      0.00000
    521       9.8478      0.00000
    522       9.8618      0.00000

 k-point     4 :       0.5000    0.5000    0.0000
  band No.  band energies     occupation 
      1     -36.0581      2.00000
      2     -36.0573      2.00000
      3     -36.0180      2.00000
      4     -36.0173      2.00000
      5     -35.9942      2.00000
      6     -35.9935      2.00000
      7     -35.9863      2.00000
      8     -35.9857      2.00000
      9     -35.9519      2.00000
     10     -35.9511      2.00000
     11     -35.9156      2.00000
     12     -35.9154      2.00000
     13     -35.8229      2.00000
     14     -35.8222      2.00000
     15     -35.7875      2.00000
     16     -35.7871      2.00000
     17     -35.7541      2.00000
     18     -35.7539      2.00000
     19     -35.7520      2.00000
     20     -35.7519      2.00000
     21     -35.7415      2.00000
     22     -35.7413      2.00000
     23     -35.7369      2.00000
     24     -35.7368      2.00000
     25     -35.7227      2.00000
     26     -35.7219      2.00000
     27     -35.7137      2.00000
     28     -35.7137      2.00000
     29     -35.7091      2.00000
     30     -35.7083      2.00000
     31     -18.3184      2.00000
     32     -18.3179      2.00000
     33     -18.2956      2.00000
     34     -18.2936      2.00000
     35     -18.2810      2.00000
     36     -18.2764      2.00000
     37     -18.2335      2.00000
     38     -18.2334      2.00000
     39     -18.2294      2.00000
     40     -18.2250      2.00000
     41     -18.2199      2.00000
     42     -18.2093      2.00000
     43     -18.1708      2.00000
     44     -18.1669      2.00000
     45     -18.1265      2.00000
     46     -18.1253      2.00000
     47     -18.1210      2.00000
     48     -18.0281      2.00000
     49     -17.4142      2.00000
     50     -17.3975      2.00000
     51     -17.3700      2.00000
     52     -17.3654      2.00000
     53     -17.3493      2.00000
     54     -17.3471      2.00000
     55     -17.2483      2.00000
     56     -17.2442      2.00000
     57     -17.2387      2.00000
     58     -17.2355      2.00000
     59     -17.2212      2.00000
     60     -17.2181      2.00000
     61     -17.2088      2.00000
     62     -17.2009      2.00000
     63     -17.1967      2.00000
     64     -17.1842      2.00000
     65     -17.1787      2.00000
     66     -17.1587      2.00000
     67     -17.1535      2.00000
     68     -17.1487      2.00000
     69     -17.1392      2.00000
     70     -17.1344      2.00000
     71     -17.1291      2.00000
     72     -17.1192      2.00000
     73     -17.1131      2.00000
     74     -17.1098      2.00000
     75     -17.1059      2.00000
     76     -17.0894      2.00000
     77     -17.0728      2.00000
     78     -17.0592      2.00000
     79     -17.0587      2.00000
     80     -17.0538      2.00000
     81     -17.0524      2.00000
     82     -17.0409      2.00000
     83     -17.0369      2.00000
     84     -17.0323      2.00000
     85     -17.0195      2.00000
     86     -17.0159      2.00000
     87     -17.0076      2.00000
     88     -16.9910      2.00000
     89     -16.9883      2.00000
     90     -16.9736      2.00000
     91     -16.9508      2.00000
     92     -16.9473      2.00000
     93     -16.9380      2.00000
     94     -16.9290      2.00000
     95     -16.9238      2.00000
     96     -16.9138      2.00000
     97     -16.9083      2.00000
     98     -16.9008      2.00000
     99     -16.8976      2.00000
    100     -16.8964      2.00000
    101     -16.8937      2.00000
    102     -16.8882      2.00000
    103     -16.8842      2.00000
    104     -16.8819      2.00000
    105     -16.8767      2.00000
    106     -16.8750      2.00000
    107     -16.8728      2.00000
    108     -16.8641      2.00000
    109     -16.8521      2.00000
    110     -16.8504      2.00000
    111     -16.8489      2.00000
    112     -16.8416      2.00000
    113     -16.8405      2.00000
    114     -16.8288      2.00000
    115     -16.8202      2.00000
    116     -16.8064      2.00000
    117     -16.8003      2.00000
    118     -16.7879      2.00000
    119     -16.7795      2.00000
    120     -16.7793      2.00000
    121     -16.7741      2.00000
    122     -16.7595      2.00000
    123     -16.7288      2.00000
    124     -16.7245      2.00000
    125     -16.7067      2.00000
    126     -16.7066      2.00000
    127     -16.6862      2.00000
    128     -16.6758      2.00000
    129     -16.6714      2.00000
    130     -16.6624      2.00000
    131     -16.6447      2.00000
    132     -16.6418      2.00000
    133     -16.6287      2.00000
    134     -16.6258      2.00000
    135     -16.6145      2.00000
    136     -16.6138      2.00000
    137     -16.6032      2.00000
    138     -16.5962      2.00000
    139     -15.5202      2.00000
    140     -15.4847      2.00000
    141     -15.4412      2.00000
    142     -15.4271      2.00000
    143     -15.4175      2.00000
    144     -15.4110      2.00000
    145     -15.3875      2.00000
    146     -15.3857      2.00000
    147     -15.3715      2.00000
    148     -15.3586      2.00000
    149     -15.3481      2.00000
    150     -15.3449      2.00000
    151     -15.3414      2.00000
    152     -15.3134      2.00000
    153     -15.3107      2.00000
    154     -15.3074      2.00000
    155     -15.3054      2.00000
    156     -15.2996      2.00000
    157     -15.2655      2.00000
    158     -15.2609      2.00000
    159     -15.2507      2.00000
    160     -15.2437      2.00000
    161     -15.2153      2.00000
    162     -15.2143      2.00000
    163     -15.2141      2.00000
    164     -15.2099      2.00000
    165     -15.1958      2.00000
    166     -15.1902      2.00000
    167     -15.1790      2.00000
    168     -15.1754      2.00000
    169     -15.1684      2.00000
    170     -15.1628      2.00000
    171     -15.1270      2.00000
    172     -15.1264      2.00000
    173     -15.1181      2.00000
    174     -15.1067      2.00000
    175     -15.1064      2.00000
    176     -15.0983      2.00000
    177     -15.0861      2.00000
    178     -15.0850      2.00000
    179     -15.0695      2.00000
    180     -15.0688      2.00000
    181     -15.0668      2.00000
    182     -15.0603      2.00000
    183     -15.0509      2.00000
    184     -15.0466      2.00000
    185     -15.0448      2.00000
    186     -15.0426      2.00000
    187     -15.0383      2.00000
    188     -15.0014      2.00000
    189     -14.9982      2.00000
    190     -14.9735      2.00000
    191     -14.9603      2.00000
    192     -14.9512      2.00000
    193     -14.9042      2.00000
    194     -14.7853      2.00000
    195     -14.7253      2.00000
    196     -14.7122      2.00000
    197     -14.6528      2.00000
    198     -14.6436      2.00000
    199      -5.1939      2.00000
    200      -5.1257      2.00000
    201      -5.0877      2.00000
    202      -5.0752      2.00000
    203      -5.0057      2.00000
    204      -5.0047      2.00000
    205      -4.9964      2.00000
    206      -4.9298      2.00000
    207      -4.9278      2.00000
    208      -4.9215      2.00000
    209      -4.9089      2.00000
    210      -4.9039      2.00000
    211      -4.8604      2.00000
    212      -4.8388      2.00000
    213      -4.8268      2.00000
    214      -4.7939      2.00000
    215      -4.7809      2.00000
    216      -4.7398      2.00000
    217      -3.3143      2.00000
    218      -3.3083      2.00000
    219      -3.2383      2.00000
    220      -3.2253      2.00000
    221      -3.2000      2.00000
    222      -3.1934      2.00000
    223      -3.1777      2.00000
    224      -2.9938      2.00000
    225      -2.9880      2.00000
    226      -2.9780      2.00000
    227      -2.9681      2.00000
    228      -2.9568      2.00000
    229      -2.9531      2.00000
    230      -2.9119      2.00000
    231      -2.8959      2.00000
    232      -2.8936      2.00000
    233      -2.8729      2.00000
    234      -2.8637      2.00000
    235      -2.8570      2.00000
    236      -2.8461      2.00000
    237      -2.8435      2.00000
    238      -2.8219      2.00000
    239      -2.8174      2.00000
    240      -2.8042      2.00000
    241      -2.7922      2.00000
    242      -2.7917      2.00000
    243      -2.7537      2.00000
    244      -2.6741      2.00000
    245      -2.6576      2.00000
    246      -2.6466      2.00000
    247      -2.6327      2.00000
    248      -2.6190      2.00000
    249      -2.6156      2.00000
    250      -2.6091      2.00000
    251      -2.5898      2.00000
    252      -2.5792      2.00000
    253      -2.5615      2.00000
    254      -2.5335      2.00000
    255      -2.4929      2.00000
    256      -2.4757      2.00000
    257      -2.4632      2.00000
    258      -2.4530      2.00000
    259      -2.4453      2.00000
    260      -2.4341      2.00000
    261      -2.4248      2.00000
    262      -2.4203      2.00000
    263      -2.4153      2.00000
    264      -2.3748      2.00000
    265      -2.3729      2.00000
    266      -2.3461      2.00000
    267      -2.3440      2.00000
    268      -2.3337      2.00000
    269      -2.3267      2.00000
    270      -2.3239      2.00000
    271      -2.2795      2.00000
    272      -2.2770      2.00000
    273      -2.2064      2.00000
    274      -2.1444      2.00000
    275      -1.8739      2.00000
    276      -1.7398      2.00000
    277      -1.0647      2.00000
    278      -1.0047      2.00000
    279      -0.9950      2.00000
    280      -0.9785      2.00000
    281      -0.9771      2.00000
    282      -0.9731      2.00000
    283      -0.9508      2.00000
    284      -0.8406      2.00000
    285      -0.8402      2.00000
    286      -0.8158      2.00000
    287      -0.8001      2.00000
    288      -0.7929      2.00000
    289      -0.7772      2.00000
    290      -0.7741      2.00000
    291      -0.7505      2.00000
    292      -0.6878      2.00000
    293      -0.6768      2.00000
    294      -0.6193      2.00000
    295      -0.6123      2.00000
    296      -0.5922      2.00000
    297      -0.5812      2.00000
    298      -0.5791      2.00000
    299      -0.5631      2.00000
    300      -0.5495      2.00000
    301      -0.5461      2.00000
    302      -0.5368      2.00000
    303      -0.5250      2.00000
    304      -0.4913      2.00000
    305      -0.4845      2.00000
    306      -0.4842      2.00000
    307      -0.4730      2.00000
    308      -0.4684      2.00000
    309      -0.4577      2.00000
    310      -0.4517      2.00000
    311      -0.4303      2.00000
    312      -0.4256      2.00000
    313      -0.4145      2.00000
    314      -0.3979      2.00000
    315      -0.3955      2.00000
    316      -0.3496      2.00000
    317      -0.3459      2.00000
    318      -0.3319      2.00000
    319      -0.3202      2.00000
    320      -0.3144      2.00000
    321      -0.3065      2.00000
    322      -0.2986      2.00000
    323      -0.2827      2.00000
    324      -0.2538      2.00000
    325      -0.2483      2.00000
    326      -0.2422      2.00000
    327      -0.2073      2.00000
    328      -0.1973      2.00000
    329      -0.1950      2.00000
    330      -0.1554      2.00000
    331      -0.1029      2.00000
    332      -0.0933      2.00000
    333      -0.0501      2.00000
    334      -0.0463      2.00000
    335      -0.0429      2.00000
    336      -0.0316      2.00000
    337       0.0252      2.00000
    338       0.0462      2.00000
    339       0.0627      2.00000
    340       0.0941      2.00000
    341       0.1134      2.00000
    342       0.1151      2.00000
    343       0.1501      2.00000
    344       0.1538      2.00000
    345       0.1638      2.00000
    346       0.1639      2.00000
    347       0.1725      2.00000
    348       0.1864      2.00000
    349       0.2063      2.00000
    350       0.2183      2.00000
    351       0.2283      2.00000
    352       0.2349      2.00000
    353       0.2718      2.00000
    354       0.3131      2.00000
    355       0.3138      2.00000
    356       0.3365      2.00000
    357       0.3384      2.00000
    358       0.4208      2.00000
    359       0.4343      2.00000
    360       0.4528      2.00000
    361       0.4761      2.00000
    362       0.4937      2.00000
    363       0.5063      2.00000
    364       0.5089      2.00000
    365       0.5179      2.00000
    366       0.5640      2.00000
    367       0.8315      2.00000
    368       0.8765      2.00000
    369       0.9174      2.00000
    370       0.9279      2.00000
    371       0.9413      2.00000
    372       0.9585      2.00000
    373       0.9914      2.00000
    374       1.0363      2.00000
    375       1.0649      2.00000
    376       1.0675      2.00000
    377       1.0927      2.00000
    378       1.1032      2.00000
    379       1.1410      2.00000
    380       1.1479      2.00000
    381       1.1521      2.00000
    382       1.1694      2.00000
    383       1.1790      2.00000
    384       1.1828      2.00000
    385       1.1852      2.00000
    386       1.2116      2.00000
    387       1.2247      2.00000
    388       1.2299      2.00000
    389       1.2437      2.00000
    390       1.2441      2.00000
    391       1.2582      2.00000
    392       1.2723      2.00000
    393       1.2945      2.00000
    394       1.2960      2.00000
    395       1.3080      2.00000
    396       1.3186      2.00000
    397       1.3342      2.00000
    398       1.3455      2.00000
    399       1.3490      2.00000
    400       1.3645      2.00000
    401       1.3780      2.00000
    402       1.3895      2.00000
    403       1.4059      2.00000
    404       1.4097      2.00000
    405       1.4354      2.00000
    406       1.4422      2.00000
    407       1.4706      2.00000
    408       1.4729      2.00000
    409       1.4821      2.00000
    410       1.4838      2.00000
    411       1.5074      2.00000
    412       1.5173      2.00000
    413       1.5476      2.00000
    414       1.5502      2.00000
    415       1.5564      2.00000
    416       1.5669      2.00000
    417       1.5702      2.00000
    418       1.5816      2.00000
    419       1.5976      2.00000
    420       1.6013      2.00000
    421       1.6129      2.00000
    422       1.6318      2.00000
    423       1.6375      2.00000
    424       1.6586      2.00000
    425       1.6694      2.00000
    426       1.7397      2.00000
    427       1.7665      2.00000
    428       1.7821      2.00000
    429       1.7936      2.00000
    430       1.8023      2.00000
    431       1.8098      2.00000
    432       1.8173      2.00000
    433       7.6555      0.00000
    434       8.1106      0.00000
    435       8.1532      0.00000
    436       8.1838      0.00000
    437       8.1919      0.00000
    438       8.4254      0.00000
    439       8.4386      0.00000
    440       8.4485      0.00000
    441       8.4665      0.00000
    442       8.4803      0.00000
    443       8.5181      0.00000
    444       8.5521      0.00000
    445       8.5532      0.00000
    446       8.6050      0.00000
    447       8.6315      0.00000
    448       8.6521      0.00000
    449       8.6616      0.00000
    450       8.7610      0.00000
    451       8.7718      0.00000
    452       8.7861      0.00000
    453       8.8257      0.00000
    454       8.8475      0.00000
    455       8.8658      0.00000
    456       8.8660      0.00000
    457       8.8918      0.00000
    458       8.9049      0.00000
    459       8.9207      0.00000
    460       8.9296      0.00000
    461       8.9412      0.00000
    462       8.9754      0.00000
    463       8.9801      0.00000
    464       8.9898      0.00000
    465       9.0291      0.00000
    466       9.0733      0.00000
    467       9.0751      0.00000
    468       9.0896      0.00000
    469       9.1293      0.00000
    470       9.1464      0.00000
    471       9.1480      0.00000
    472       9.1594      0.00000
    473       9.1605      0.00000
    474       9.1762      0.00000
    475       9.2173      0.00000
    476       9.2244      0.00000
    477       9.2334      0.00000
    478       9.2449      0.00000
    479       9.2610      0.00000
    480       9.2807      0.00000
    481       9.3055      0.00000
    482       9.3233      0.00000
    483       9.3262      0.00000
    484       9.3456      0.00000
    485       9.3540      0.00000
    486       9.3547      0.00000
    487       9.3666      0.00000
    488       9.3746      0.00000
    489       9.3890      0.00000
    490       9.4058      0.00000
    491       9.4110      0.00000
    492       9.4153      0.00000
    493       9.4350      0.00000
    494       9.4379      0.00000
    495       9.4442      0.00000
    496       9.4460      0.00000
    497       9.4579      0.00000
    498       9.4656      0.00000
    499       9.4776      0.00000
    500       9.4861      0.00000
    501       9.4919      0.00000
    502       9.5017      0.00000
    503       9.5170      0.00000
    504       9.5492      0.00000
    505       9.5559      0.00000
    506       9.5788      0.00000
    507       9.5839      0.00000
    508       9.6134      0.00000
    509       9.6422      0.00000
    510       9.6510      0.00000
    511       9.6731      0.00000
    512       9.6901      0.00000
    513       9.7074      0.00000
    514       9.7139      0.00000
    515       9.7349      0.00000
    516       9.7508      0.00000
    517       9.7641      0.00000
    518       9.7844      0.00000
    519       9.8072      0.00000
    520       9.8368      0.00000
    521       9.8424      0.00000
    522       9.8690      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
 12.377 -15.075   0.024  -0.065  -0.044  -0.030   0.081   0.055
-15.075  18.381  -0.030   0.082   0.056   0.038  -0.104  -0.070
  0.024  -0.030  -8.567   0.025   0.020  10.309  -0.034  -0.027
 -0.065   0.082   0.025  -8.642  -0.054  -0.034  10.409   0.073
 -0.044   0.056   0.020  -0.054  -8.601  -0.027   0.073  10.353
 -0.030   0.038  10.309  -0.034  -0.027 -12.256   0.046   0.037
  0.081  -0.104  -0.034  10.409   0.073   0.046 -12.390  -0.098
  0.055  -0.070  -0.027   0.073  10.353   0.037  -0.098 -12.315
 total augmentation occupancy for first ion, spin component:           1
  2.916   0.520  -0.089   0.245   0.169  -0.038   0.108   0.074
  0.520   0.137  -0.084   0.229   0.156  -0.021   0.060   0.041
 -0.089  -0.084   2.209  -0.037  -0.044   0.262  -0.036  -0.031
  0.245   0.229  -0.037   2.371   0.112  -0.036   0.374   0.081
  0.169   0.156  -0.044   0.112   2.263  -0.031   0.081   0.308
 -0.038  -0.021   0.262  -0.036  -0.031   0.035  -0.011  -0.009
  0.108   0.060  -0.036   0.374   0.081  -0.011   0.069   0.024
  0.074   0.041  -0.031   0.081   0.308  -0.009   0.024   0.049


------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.05: real time    0.05
    FORLOC:  cpu time    0.01: real time    0.01
    FORNL :  cpu time    0.44: real time    0.44
    STRESS:  cpu time    1.33: real time    1.33
    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  3158.96112  3158.96112  3158.96112
  Ewald  -16826.87843-16858.20614-15859.11627    16.86829    40.11876   -46.04263
  Hartree  5624.96343  5606.73033  6056.35918     8.45241    22.81432    -8.60236
  E(xc)   -4053.11985 -4053.25888 -4048.53658     0.05920     0.02942    -0.27657
  Local   -2059.13619 -2015.62562 -3379.93816   -24.47402   -62.81329    37.41328
  n-local -2180.15054 -2181.00522 -2195.69411    -0.16838     0.50921     0.83745
  augment  1163.89994  1164.39520  1164.15990     0.00174    -0.05718     1.01103
  Kinetic 15124.57989 15134.08800 15057.92469    -0.16850    -0.81709    15.59060
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total     -46.88061   -43.92120   -45.88023     0.57075    -0.21586    -0.06919
  in kB     -45.84329   -42.94936   -44.86504     0.55812    -0.21108    -0.06766
  external pressure =      -44.55 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
 -----------------------------------------------------------------------------------------------
   0.860E+02 -.114E+01 0.100E+03   -.104E+03 0.109E+02 -.127E+03   0.178E+02 -.975E+01 0.264E+02   0.174E-03 -.296E-04 -.156E-03
   0.848E+02 -.227E+01 0.913E+02   -.101E+03 0.134E+02 -.119E+03   0.158E+02 -.112E+02 0.275E+02   -.607E-04 -.862E-04 -.194E-03
   0.937E+02 0.547E+01 0.112E+03   -.112E+03 0.331E+01 -.139E+03   0.183E+02 -.879E+01 0.267E+02   0.180E-03 -.555E-04 -.373E-04
   -.937E+02 -.547E+01 -.112E+03   0.112E+03 -.332E+01 0.139E+03   -.183E+02 0.879E+01 -.267E+02   -.143E-03 0.978E-04 0.102E-03
   -.848E+02 0.227E+01 -.913E+02   0.101E+03 -.134E+02 0.119E+03   -.158E+02 0.112E+02 -.275E+02   0.653E-04 0.122E-03 0.178E-03
   -.860E+02 0.114E+01 -.100E+03   0.104E+03 -.109E+02 0.127E+03   -.178E+02 0.976E+01 -.263E+02   -.151E-03 0.660E-04 0.140E-03
   -.437E+02 0.732E+02 0.998E+02   0.430E+02 -.922E+02 -.128E+03   0.636E+00 0.190E+02 0.278E+02   -.177E-03 -.159E-03 0.310E-04
   -.402E+02 0.730E+02 0.928E+02   0.384E+02 -.918E+02 -.121E+03   0.180E+01 0.188E+02 0.278E+02   -.657E-04 -.698E-04 0.160E-03
   -.509E+02 0.770E+02 0.112E+03   0.515E+02 -.965E+02 -.139E+03   -.628E+00 0.195E+02 0.271E+02   -.460E-04 -.361E-03 -.571E-03
   0.509E+02 -.770E+02 -.112E+03   -.515E+02 0.965E+02 0.139E+03   0.626E+00 -.195E+02 -.271E+02   -.696E-05 0.371E-03 0.633E-03
   0.402E+02 -.730E+02 -.928E+02   -.384E+02 0.918E+02 0.121E+03   -.180E+01 -.188E+02 -.278E+02   0.178E-04 0.521E-04 -.191E-03
   0.437E+02 -.732E+02 -.998E+02   -.430E+02 0.922E+02 0.128E+03   -.641E+00 -.190E+02 -.278E+02   0.133E-03 0.155E-03 -.612E-04
   -.426E+02 -.773E+02 0.989E+02   0.599E+02 0.863E+02 -.126E+03   -.174E+02 -.906E+01 0.275E+02   -.173E-03 -.143E-03 0.355E-03
   -.437E+02 -.719E+02 0.927E+02   0.610E+02 0.796E+02 -.120E+03   -.174E+02 -.768E+01 0.278E+02   0.363E-04 -.691E-04 0.448E-03
   -.419E+02 -.843E+02 0.112E+03   0.589E+02 0.946E+02 -.139E+03   -.170E+02 -.103E+02 0.270E+02   -.157E-03 -.249E-04 0.123E-03
   0.419E+02 0.843E+02 -.112E+03   -.590E+02 -.946E+02 0.139E+03   0.170E+02 0.103E+02 -.270E+02   0.189E-03 -.251E-04 -.732E-04
   0.436E+02 0.719E+02 -.927E+02   -.610E+02 -.796E+02 0.120E+03   0.174E+02 0.767E+01 -.278E+02   0.185E-04 0.458E-04 -.492E-03
   0.426E+02 0.773E+02 -.989E+02   -.599E+02 -.863E+02 0.126E+03   0.174E+02 0.906E+01 -.275E+02   0.197E-03 0.100E-03 -.373E-03
   -.856E+02 -.178E+01 0.969E+02   0.101E+03 -.885E+01 -.125E+03   -.157E+02 0.106E+02 0.276E+02   -.314E-04 0.168E-04 0.354E-03
   -.103E+03 -.862E+01 0.106E+03   0.121E+03 -.400E+00 -.133E+03   -.179E+02 0.902E+01 0.268E+02   0.848E-04 0.168E-03 0.253E-03
   -.883E+02 -.451E+01 0.106E+03   0.104E+03 -.590E+01 -.134E+03   -.158E+02 0.104E+02 0.274E+02   -.212E-03 0.228E-04 0.582E-04
   0.883E+02 0.451E+01 -.106E+03   -.104E+03 0.589E+01 0.134E+03   0.158E+02 -.104E+02 -.274E+02   0.242E-03 0.199E-04 0.234E-04
   0.103E+03 0.864E+01 -.106E+03   -.121E+03 0.386E+00 0.133E+03   0.179E+02 -.902E+01 -.268E+02   -.866E-04 -.112E-03 -.431E-03
   0.856E+02 0.179E+01 -.970E+02   -.101E+03 0.884E+01 0.125E+03   0.157E+02 -.106E+02 -.276E+02   0.459E-04 0.149E-04 -.243E-03
   0.442E+02 -.774E+02 0.910E+02   -.431E+02 0.972E+02 -.118E+03   -.107E+01 -.199E+02 0.268E+02   0.117E-05 -.204E-03 0.723E-03
   0.592E+02 -.880E+02 0.105E+03   -.607E+02 0.108E+03 -.132E+03   0.145E+01 -.205E+02 0.265E+02   -.675E-04 -.624E-04 -.289E-03
   0.472E+02 -.800E+02 0.108E+03   -.482E+02 0.100E+03 -.135E+03   0.102E+01 -.203E+02 0.267E+02   0.651E-04 0.587E-04 -.264E-03
   -.472E+02 0.800E+02 -.108E+03   0.482E+02 -.100E+03 0.135E+03   -.103E+01 0.203E+02 -.267E+02   -.116E-03 -.648E-04 0.353E-03
   -.592E+02 0.880E+02 -.105E+03   0.607E+02 -.108E+03 0.132E+03   -.146E+01 0.204E+02 -.265E+02   0.256E-04 0.671E-04 0.978E-04
   -.442E+02 0.774E+02 -.910E+02   0.431E+02 -.973E+02 0.118E+03   0.107E+01 0.199E+02 -.268E+02   -.415E-04 0.187E-03 -.604E-03
   0.434E+02 0.758E+02 0.895E+02   -.609E+02 -.848E+02 -.116E+03   0.174E+02 0.899E+01 0.268E+02   -.456E-04 0.428E-05 0.858E-04
   0.455E+02 0.943E+02 0.106E+03   -.622E+02 -.106E+03 -.132E+03   0.167E+02 0.116E+02 0.265E+02   -.232E-03 -.114E-03 -.419E-03
   0.405E+02 0.815E+02 0.108E+03   -.570E+02 -.925E+02 -.135E+03   0.164E+02 0.110E+02 0.270E+02   0.100E-04 -.528E-04 -.464E-03
   -.405E+02 -.815E+02 -.108E+03   0.570E+02 0.925E+02 0.135E+03   -.164E+02 -.110E+02 -.270E+02   0.225E-05 0.316E-05 0.530E-03
   -.455E+02 -.942E+02 -.106E+03   0.622E+02 0.106E+03 0.132E+03   -.167E+02 -.116E+02 -.265E+02   0.281E-03 0.614E-04 0.223E-03
   -.434E+02 -.758E+02 -.895E+02   0.609E+02 0.848E+02 0.116E+03   -.174E+02 -.899E+01 -.268E+02   0.880E-04 -.324E-04 0.321E-04
   -.604E+02 -.287E+02 -.645E+01   0.858E+02 0.486E+02 0.686E+01   -.253E+02 -.199E+02 -.410E+00   0.440E-04 0.620E-04 0.290E-03
   -.644E+02 -.214E+02 -.951E+01   0.901E+02 0.403E+02 0.940E+01   -.257E+02 -.189E+02 0.109E+00   -.209E-03 -.342E-04 0.191E-03
   -.645E+02 -.279E+02 0.371E+01   0.904E+02 0.475E+02 -.312E+01   -.259E+02 -.196E+02 -.588E+00   0.302E-04 0.442E-04 -.208E-03
   0.645E+02 0.279E+02 -.373E+01   -.904E+02 -.475E+02 0.313E+01   0.259E+02 0.196E+02 0.591E+00   -.554E-04 -.828E-04 0.313E-03
   0.644E+02 0.214E+02 0.952E+01   -.901E+02 -.403E+02 -.941E+01   0.257E+02 0.189E+02 -.109E+00   0.167E-03 -.130E-04 -.318E-03
   0.604E+02 0.287E+02 0.645E+01   -.858E+02 -.486E+02 -.686E+01   0.253E+02 0.199E+02 0.411E+00   -.625E-04 -.826E-04 -.269E-03
   0.558E+02 -.450E+02 -.102E+01   -.856E+02 0.572E+02 0.700E+00   0.299E+02 -.122E+02 0.323E+00   -.293E-04 0.395E-04 0.283E-03
   0.515E+02 -.458E+02 -.549E+01   -.807E+02 0.587E+02 0.487E+01   0.292E+02 -.129E+02 0.612E+00   0.128E-03 -.633E-04 0.857E-04
   0.546E+02 -.402E+02 0.106E+02   -.844E+02 0.528E+02 -.107E+02   0.298E+02 -.127E+02 0.453E-01   -.450E-04 0.380E-04 -.190E-03
   -.546E+02 0.402E+02 -.106E+02   0.844E+02 -.528E+02 0.107E+02   -.298E+02 0.127E+02 -.445E-01   0.108E-03 -.502E-04 0.294E-03
   -.516E+02 0.458E+02 0.549E+01   0.808E+02 -.587E+02 -.487E+01   -.292E+02 0.129E+02 -.615E+00   -.762E-04 0.460E-04 -.223E-03
   -.558E+02 0.450E+02 0.101E+01   0.857E+02 -.572E+02 -.693E+00   -.299E+02 0.122E+02 -.321E+00   0.708E-04 -.430E-04 -.257E-03
   0.547E+01 0.660E+02 -.173E+01   -.173E+01 -.980E+02 0.183E+01   -.374E+01 0.321E+02 -.975E-01   0.151E-03 -.142E-04 0.340E-04
   0.129E+02 0.663E+02 -.521E+01   -.946E+01 -.981E+02 0.467E+01   -.341E+01 0.318E+02 0.546E+00   -.190E-03 -.172E-03 -.185E-03
   0.111E+02 0.687E+02 0.106E+02   -.693E+01 -.101E+03 -.107E+02   -.413E+01 0.319E+02 0.140E+00   0.434E-04 0.101E-03 -.204E-03
   -.110E+02 -.687E+02 -.106E+02   0.692E+01 0.101E+03 0.107E+02   0.413E+01 -.319E+02 -.139E+00   -.695E-04 -.411E-04 0.315E-03
   -.129E+02 -.663E+02 0.522E+01   0.945E+01 0.981E+02 -.468E+01   0.341E+01 -.318E+02 -.547E+00   0.150E-03 0.236E-03 0.517E-04
   -.546E+01 -.660E+02 0.173E+01   0.173E+01 0.980E+02 -.183E+01   0.374E+01 -.321E+02 0.962E-01   -.172E-03 0.590E-04 -.106E-04
   -.883E+02 0.140E+02 0.578E+01   0.117E+03 0.484E+00 -.728E+01   -.286E+02 -.145E+02 0.151E+01   0.189E-03 0.643E-04 0.640E-04
   -.887E+02 0.127E+02 -.986E+01   0.117E+03 0.194E+01 0.111E+02   -.287E+02 -.146E+02 -.121E+01   -.264E-03 -.514E-04 -.710E-04
   -.836E+02 0.114E+02 0.167E+02   0.112E+03 0.360E+01 -.183E+02   -.282E+02 -.150E+02 0.152E+01   0.156E-03 0.539E-04 -.232E-03
   0.836E+02 -.114E+02 -.167E+02   -.112E+03 -.361E+01 0.182E+02   0.282E+02 0.150E+02 -.152E+01   -.157E-03 0.539E-05 0.338E-03
   0.887E+02 -.127E+02 0.987E+01   -.117E+03 -.194E+01 -.111E+02   0.287E+02 0.146E+02 0.120E+01   0.233E-03 0.107E-03 -.536E-04
   0.883E+02 -.141E+02 -.581E+01   -.117E+03 -.455E+00 0.731E+01   0.286E+02 0.145E+02 -.151E+01   -.219E-03 -.236E-04 -.490E-04
   0.352E+02 -.738E+02 -.126E+02   -.625E+02 0.903E+02 0.139E+02   0.273E+02 -.165E+02 -.134E+01   -.543E-04 -.117E-03 0.191E-03
   0.342E+02 -.822E+02 -.145E+02   -.613E+02 0.997E+02 0.164E+02   0.270E+02 -.175E+02 -.184E+01   -.103E-03 0.173E-03 -.125E-04
   0.310E+02 -.802E+02 0.681E+01   -.581E+02 0.973E+02 -.699E+01   0.272E+02 -.171E+02 0.184E+00   0.431E-04 -.151E-03 -.306E-03
   -.310E+02 0.802E+02 -.682E+01   0.581E+02 -.973E+02 0.700E+01   -.271E+02 0.171E+02 -.183E+00   -.719E-04 0.119E-03 0.417E-03
   -.342E+02 0.822E+02 0.145E+02   0.613E+02 -.996E+02 -.164E+02   -.270E+02 0.175E+02 0.184E+01   0.542E-04 -.204E-03 -.117E-03
   -.352E+02 0.738E+02 0.126E+02   0.624E+02 -.903E+02 -.139E+02   -.273E+02 0.164E+02 0.134E+01   0.180E-04 0.904E-04 -.170E-03
   0.459E+02 0.669E+02 -.480E+01   -.465E+02 -.987E+02 0.559E+01   0.587E+00 0.318E+02 -.794E+00   0.541E-04 -.871E-04 0.288E-03
   0.540E+02 0.700E+02 -.144E+02   -.557E+02 -.102E+03 0.162E+02   0.164E+01 0.321E+02 -.184E+01   0.950E-04 -.121E-03 0.766E-04
   0.544E+02 0.698E+02 0.931E+01   -.557E+02 -.102E+03 -.970E+01   0.130E+01 0.322E+02 0.387E+00   0.244E-04 -.153E-03 0.176E-04
   -.544E+02 -.698E+02 -.930E+01   0.557E+02 0.102E+03 0.969E+01   -.129E+01 -.322E+02 -.386E+00   0.208E-04 0.131E-03 0.753E-04
   -.540E+02 -.700E+02 0.144E+02   0.557E+02 0.102E+03 -.163E+02   -.163E+01 -.321E+02 0.184E+01   -.472E-04 0.748E-04 -.195E-03
   -.459E+02 -.668E+02 0.479E+01   0.465E+02 0.987E+02 -.559E+01   -.580E+00 -.318E+02 0.798E+00   -.151E-04 0.747E-04 -.270E-03
   0.211E+02 0.247E+01 -.456E+02   -.345E+02 -.356E+01 0.763E+02   0.135E+02 0.108E+01 -.307E+02   0.312E-05 -.293E-04 0.213E-03
   -.226E+00 -.153E+00 -.488E+02   0.115E+00 0.135E+00 0.814E+02   0.108E+00 0.171E-01 -.326E+02   0.132E-03 -.453E-04 0.943E-04
   -.163E+01 -.360E+00 0.362E+02   0.289E+01 0.526E+00 -.685E+02   -.126E+01 -.166E+00 0.323E+02   -.512E-05 0.180E-04 -.231E-03
   0.162E+01 0.357E+00 -.363E+02   -.287E+01 -.524E+00 0.685E+02   0.126E+01 0.167E+00 -.323E+02   0.154E-04 -.235E-04 0.345E-03
   0.224E+00 0.154E+00 0.488E+02   -.111E+00 -.137E+00 -.814E+02   -.111E+00 -.165E-01 0.326E+02   -.111E-03 0.556E-04 -.181E-03
   -.212E+02 -.249E+01 0.456E+02   0.347E+02 0.358E+01 -.763E+02   -.135E+02 -.109E+01 0.307E+02   0.522E-05 0.188E-04 -.206E-03
   0.996E+02 0.502E+02 -.926E+01   -.976E+02 -.504E+02 0.948E+01   -.200E+01 0.229E+00 -.220E+00   0.281E-03 0.785E-04 0.720E-03
   0.111E+03 0.521E+02 -.259E+02   -.109E+03 -.531E+02 0.257E+02   -.189E+01 0.101E+01 0.176E+00   0.101E-03 -.225E-03 0.559E-03
   0.106E+03 0.478E+02 0.160E+02   -.104E+03 -.485E+02 -.160E+02   -.198E+01 0.695E+00 -.356E-01   0.139E-03 -.210E-04 0.284E-03
   -.106E+03 -.478E+02 -.161E+02   0.104E+03 0.485E+02 0.160E+02   0.198E+01 -.696E+00 0.363E-01   -.688E-04 -.344E-04 -.749E-04
   -.111E+03 -.521E+02 0.259E+02   0.109E+03 0.531E+02 -.257E+02   0.189E+01 -.101E+01 -.177E+00   -.730E-05 0.129E-03 -.765E-03
   -.996E+02 -.502E+02 0.925E+01   0.976E+02 0.504E+02 -.948E+01   0.200E+01 -.227E+00 0.220E+00   -.167E-03 -.118E-03 -.678E-03
   -.878E+02 0.685E+02 -.100E+02   0.874E+02 -.664E+02 0.994E+01   0.485E+00 -.208E+01 0.663E-01   -.414E-03 0.633E-04 0.335E-03
   -.980E+02 0.697E+02 -.249E+02   0.979E+02 -.676E+02 0.247E+02   0.353E-01 -.215E+01 0.176E+00   0.353E-03 0.242E-03 -.741E-04
   -.977E+02 0.660E+02 0.193E+02   0.973E+02 -.640E+02 -.192E+02   0.460E+00 -.197E+01 -.864E-01   -.119E-03 0.124E-03 -.147E-02
   0.977E+02 -.660E+02 -.193E+02   -.973E+02 0.640E+02 0.192E+02   -.459E+00 0.197E+01 0.870E-01   0.122E-03 -.315E-04 0.169E-02
   0.979E+02 -.697E+02 0.249E+02   -.979E+02 0.676E+02 -.248E+02   -.348E-01 0.215E+01 -.176E+00   -.310E-03 -.128E-03 -.230E-03
   0.879E+02 -.685E+02 0.100E+02   -.874E+02 0.664E+02 -.994E+01   -.487E+00 0.208E+01 -.688E-01   0.401E-03 0.192E-05 -.292E-03
   -.878E+01 -.111E+03 -.834E+01   0.740E+01 0.110E+03 0.878E+01   0.139E+01 0.155E+01 -.430E+00   -.702E-04 0.850E-05 0.719E-04
   -.113E+02 -.122E+03 -.250E+02   0.941E+01 0.121E+03 0.249E+02   0.184E+01 0.114E+01 0.128E+00   0.255E-03 -.527E-04 -.191E-03
   -.129E+02 -.116E+03 0.186E+02   0.113E+02 0.115E+03 -.185E+02   0.156E+01 0.135E+01 -.170E+00   0.416E-04 0.151E-03 -.226E-04
   0.129E+02 0.116E+03 -.187E+02   -.113E+02 -.115E+03 0.185E+02   -.156E+01 -.135E+01 0.171E+00   -.120E-03 -.171E-03 0.222E-03
   0.112E+02 0.122E+03 0.251E+02   -.940E+01 -.121E+03 -.249E+02   -.184E+01 -.114E+01 -.129E+00   -.324E-03 0.493E-04 -.851E-04
   0.877E+01 0.111E+03 0.834E+01   -.738E+01 -.110E+03 -.877E+01   -.139E+01 -.155E+01 0.431E+00   0.957E-05 -.477E-04 -.432E-04
   -.121E+01 -.483E+01 -.686E+02   0.119E+01 0.479E+01 0.686E+02   0.189E-01 0.498E-01 -.595E-01   -.342E-03 0.603E-03 0.129E-03
   0.126E+01 -.161E+01 -.310E+02   -.125E+01 0.154E+01 0.315E+02   -.907E-02 0.726E-01 -.468E+00   0.144E-03 0.380E-04 -.167E-03
   -.514E+01 -.714E+01 -.497E+02   0.501E+01 0.714E+01 0.499E+02   0.127E+00 0.195E-02 -.215E+00   -.805E-04 0.524E-03 -.220E-03
   -.125E+01 0.159E+01 0.310E+02   0.124E+01 -.152E+01 -.315E+02   0.847E-02 -.721E-01 0.468E+00   -.152E-03 -.455E-04 0.128E-03
   0.121E+01 0.485E+01 0.686E+02   -.119E+01 -.480E+01 -.686E+02   -.186E-01 -.497E-01 0.590E-01   0.318E-03 -.597E-03 -.159E-03
   0.514E+01 0.716E+01 0.496E+02   -.501E+01 -.716E+01 -.499E+02   -.127E+00 -.249E-02 0.214E+00   0.762E-04 -.510E-03 0.167E-03
   -.900E+01 -.532E+01 -.590E+02   0.876E+01 0.519E+01 0.594E+02   0.239E+00 0.127E+00 -.331E+00   0.172E-03 0.666E-04 0.409E-03
   0.889E+00 -.956E+00 -.494E+02   -.870E+00 0.949E+00 0.494E+02   -.218E-01 0.393E-02 0.306E-01   0.458E-03 0.459E-03 -.215E-03
   0.158E+01 0.331E+00 -.431E+02   -.157E+01 -.455E+00 0.432E+02   -.105E-01 0.129E+00 -.169E+00   -.799E-04 -.800E-04 -.335E-03
   -.161E+01 -.309E+00 0.431E+02   0.160E+01 0.433E+00 -.432E+02   0.116E-01 -.129E+00 0.171E+00   0.994E-04 0.876E-04 0.533E-03
   -.872E+00 0.965E+00 0.494E+02   0.854E+00 -.958E+00 -.494E+02   0.215E-01 -.383E-02 -.305E-01   -.478E-03 -.455E-03 -.108E-03
   0.902E+01 0.534E+01 0.590E+02   -.878E+01 -.521E+01 -.593E+02   -.239E+00 -.128E+00 0.331E+00   -.188E-03 -.523E-04 -.162E-03
   0.790E+01 0.397E+02 0.367E+00   -.878E+01 -.391E+02 -.278E+00   0.873E+00 -.588E+00 -.111E+00   0.478E-03 -.496E-04 -.495E-03
   0.905E+01 0.408E+02 -.669E+01   -.101E+02 -.400E+02 0.653E+01   0.107E+01 -.845E+00 0.146E+00   -.287E-03 -.409E-03 -.734E-03
   0.105E+02 0.401E+02 0.933E+01   -.116E+02 -.395E+02 -.926E+01   0.111E+01 -.632E+00 -.902E-01   0.283E-03 0.120E-03 -.385E-04
   -.105E+02 -.401E+02 -.933E+01   0.116E+02 0.395E+02 0.925E+01   -.111E+01 0.625E+00 0.883E-01   -.245E-03 -.351E-04 0.154E-03
   -.906E+01 -.408E+02 0.669E+01   0.101E+02 0.400E+02 -.654E+01   -.107E+01 0.841E+00 -.144E+00   0.248E-03 0.480E-03 0.654E-03
   -.789E+01 -.397E+02 -.381E+00   0.877E+01 0.391E+02 0.290E+00   -.872E+00 0.585E+00 0.114E+00   -.483E-03 0.106E-03 0.520E-03
   -.376E+02 -.105E+02 -.556E+01   0.376E+02 0.915E+01 0.542E+01   -.884E-02 0.130E+01 0.146E+00   -.519E-04 -.117E-03 0.204E-03
   -.393E+02 -.116E+02 -.785E+01   0.391E+02 0.102E+02 0.768E+01   0.178E+00 0.138E+01 0.177E+00   -.313E-03 -.270E-04 0.184E-03
   -.414E+02 -.133E+02 0.818E+01   0.413E+02 0.121E+02 -.810E+01   0.605E-01 0.119E+01 -.933E-01   0.133E-03 -.893E-04 -.110E-02
   0.413E+02 0.133E+02 -.818E+01   -.413E+02 -.121E+02 0.809E+01   -.517E-01 -.118E+01 0.880E-01   -.182E-03 0.441E-04 0.121E-02
   0.393E+02 0.116E+02 0.786E+01   -.391E+02 -.102E+02 -.769E+01   -.174E+00 -.138E+01 -.176E+00   0.240E-03 -.156E-04 -.296E-03
   0.375E+02 0.104E+02 0.555E+01   -.376E+02 -.914E+01 -.541E+01   0.169E-01 -.129E+01 -.145E+00   0.418E-05 0.702E-04 -.185E-03
   0.299E+02 -.297E+02 -.371E+01   -.287E+02 0.303E+02 0.360E+01   -.115E+01 -.612E+00 0.996E-01   -.122E-03 -.254E-03 0.779E-03
   0.303E+02 -.277E+02 -.761E+01   -.290E+02 0.283E+02 0.747E+01   -.130E+01 -.536E+00 0.140E+00   0.298E-03 -.161E-03 0.781E-03
   0.314E+02 -.294E+02 0.960E+01   -.304E+02 0.299E+02 -.948E+01   -.103E+01 -.490E+00 -.128E+00   -.776E-04 -.193E-03 0.450E-03
   -.314E+02 0.294E+02 -.959E+01   0.303E+02 -.299E+02 0.947E+01   0.102E+01 0.490E+00 0.127E+00   0.152E-03 0.154E-03 -.360E-03
   -.303E+02 0.277E+02 0.762E+01   0.290E+02 -.283E+02 -.748E+01   0.130E+01 0.540E+00 -.139E+00   -.217E-03 0.117E-03 -.907E-03
   -.298E+02 0.297E+02 0.370E+01   0.287E+02 -.303E+02 -.359E+01   0.114E+01 0.616E+00 -.102E+00   0.151E-03 0.219E-03 -.770E-03
   -.183E+01 -.150E+00 0.721E+02   0.212E+01 0.180E+00 -.800E+02   -.285E+00 -.301E-01 0.784E+01   -.231E-04 0.519E-05 0.551E-04
   0.321E+00 0.366E-01 -.706E+02   -.347E+00 -.367E-01 0.785E+02   0.240E-01 0.879E-04 -.789E+01   -.237E-04 0.174E-04 -.400E-04
   0.219E+02 0.112E+01 -.648E+02   -.252E+02 -.138E+01 0.719E+02   0.321E+01 0.265E+00 -.711E+01   0.183E-04 0.923E-05 -.652E-04
   -.219E+02 -.111E+01 0.648E+02   0.251E+02 0.138E+01 -.720E+02   -.320E+01 -.264E+00 0.711E+01   -.114E-04 -.847E-05 0.530E-04
   -.317E+00 -.375E-01 0.706E+02   0.343E+00 0.377E-01 -.785E+02   -.233E-01 -.259E-03 0.789E+01   0.269E-04 -.185E-04 0.369E-04
   0.184E+01 0.146E+00 -.721E+02   -.213E+01 -.176E+00 0.800E+02   0.286E+00 0.296E-01 -.783E+01   0.228E-04 -.604E-05 -.260E-04
 -----------------------------------------------------------------------------------------------
   0.307E-01 -.142E-01 0.210E-01   0.254E-12 -.429E-12 0.853E-13   -.286E-01 0.125E-01 -.211E-01   0.898E-04 -.131E-04 0.847E-04
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      2.80562      0.68373      0.50925         0.002152     -0.002472      0.009373
      2.93573      0.74251      7.36769        -0.000153     -0.005503      0.004509
      2.79271      0.65607     14.33487         0.001664     -0.000849      0.001706
      1.98473      7.61636      6.39978        -0.002077      0.001241     -0.002068
      1.84172      7.52987     13.36688        -0.000542      0.006413     -0.006499
      1.97215      7.58871     20.22518        -0.003055      0.003431     -0.010710
      7.49284      2.16621      0.45163        -0.001139      0.002401      0.001887
      7.43616      2.19074      7.36092        -0.001462      0.002202     -0.002119
      7.53918      2.13998     14.30413        -0.005548      0.002924      0.008250
     -2.76157      6.13241      6.43038         0.004917     -0.002416     -0.007265
     -2.65871      6.08169     13.37370         0.001263     -0.003480      0.000033
     -2.71528      6.10627     20.28293         0.000544     -0.002886     -0.002481
      3.95532      5.39407      0.44380         0.003458      0.003449      0.010182
      3.95167      5.34247      7.35360         0.004861     -0.001183     -0.000759
      3.94760      5.44668     14.29218        -0.000139      0.000028      0.004042
      0.82994      2.82573      6.44234         0.000188     -0.000450     -0.003617
      0.82581      2.92999     13.38101        -0.004212      0.000634      0.000060
      0.82222      2.87830     20.29077        -0.002844     -0.003708     -0.010261
      1.84960      7.54241      3.89828         0.005728     -0.000423     -0.011190
      1.95482      7.60164     10.86894        -0.004795     -0.002150     -0.001227
      1.84720      7.54171     17.72382        -0.001944     -0.002057     -0.001854
      2.93019      0.73054      3.01059         0.002200      0.002897      0.002284
      2.82270      0.67078      9.86562         0.004479      0.002478      0.001332
      2.92809      0.73011     16.83636        -0.006973      0.001264      0.013196
     -2.69445      6.13054      3.93099        -0.001095     -0.001891     -0.002267
     -2.80174      6.18499     10.87718        -0.001624      0.005729      0.001208
     -2.78890      6.18918     17.77976         0.000702     -0.006234      0.003265
      7.56638      2.08331      2.95482        -0.001515      0.006676     -0.003275
      7.57913      2.08751      9.85742         0.001356     -0.006825     -0.000225
      7.47218      2.14184     16.80345         0.000574      0.000150      0.005331
      0.83051      2.88229      3.94144        -0.002973     -0.004612      0.002932
      0.83286      2.73982     10.88655         0.000149     -0.000601      0.002145
      0.83818      2.77264     17.78772        -0.001256     -0.001599      0.009875
      3.93942      5.49972      2.94686         0.002451      0.001523     -0.008201
      3.94463      5.53248      9.84808        -0.000689      0.000042     -0.003222
      3.94707      5.39002     16.79307         0.004038      0.004782     -0.001757
     -0.85359      4.03450      1.74159        -0.003293     -0.004716     -0.001186
     -0.83976      4.02483      8.63804        -0.000478     -0.000596     -0.000490
     -0.84836      4.03712     15.57738         0.002597     -0.001722      0.008960
      5.62603      4.23534      5.15710        -0.006497     -0.001186     -0.008656
      5.61729      4.24759     12.09655        -0.001986     -0.001434      0.000292
      5.63119      4.23798     18.99296        -0.000482      0.002042      0.001206
      1.70732      5.51034      1.69469        -0.003200     -0.000157      0.000438
      1.71194      5.54107      8.60980         0.001791     -0.002435     -0.003370
      1.70835      5.50952     15.54025        -0.004635     -0.003854     -0.003768
      3.06917      2.76290      5.19429         0.007244      0.002855      0.003985
      3.06552      2.73148     12.12481         0.000905      0.001150      0.003086
      3.07026      2.76223     19.03989         0.006247     -0.000993     -0.000125
     -0.87746      6.98747      1.73799        -0.003436      0.001175      0.006102
     -0.87274      6.98729      8.62222        -0.000258      0.002269      0.002686
     -0.85733      6.99454     15.56780        -0.002192     -0.000927      0.000620
      5.63483      1.27787      5.16680         0.001055      0.004759     -0.000659
      5.65029      1.28515     12.11234        -0.000404      0.000110     -0.003037
      5.65522      1.28498     18.99650         0.003174      0.000667     -0.006412
      5.02711      1.01496      1.66401         0.000964      0.000639      0.008293
      5.03681      1.01758      8.70087         0.005236      0.002901      0.003337
      5.01154      1.03961     15.48700        -0.005342     -0.000422     -0.003326
     -0.23400      7.23280      5.24745         0.005367      0.001187      0.003533
     -0.25935      7.25494     12.03370        -0.005778     -0.002629     -0.003939
     -0.24956      7.25754     19.07064         0.000362      0.000990     -0.008105
      6.14674      3.80795      1.78538        -0.006332     -0.006029     -0.001883
      6.15304      3.84597      8.73104         0.001655     -0.004930     -0.002140
      6.14517      3.84353     15.53433         0.002676     -0.003548      0.004874
     -1.36753      4.42881      5.20026        -0.005264      0.005056     -0.004734
     -1.37556      4.42653     12.00351        -0.002362      0.004685      0.001846
     -1.36918      4.46459     18.94913         0.004121      0.006612      0.001994
      3.17587      3.41037      1.75948        -0.008249     -0.006996     -0.001071
      3.14352      3.41171      8.72560         0.000295     -0.001478     -0.000272
      3.15293      3.39096     15.51645         0.000089      0.003489     -0.001216
      1.62466      4.88143      5.21806        -0.000091     -0.003595      0.001381
      1.63381      4.86073     12.00894         0.000114     -0.000177     -0.000044
      1.60157      4.86207     18.97507         0.008915      0.004542      0.001566
      0.05050      0.00427      1.60381         0.001848     -0.004560      0.011343
      0.00527      0.00191      8.26603        -0.002819     -0.000837     -0.001751
     -4.79185      8.26891     15.79672        -0.002945      0.000179      0.009730
      0.01728      0.00344      4.93785         0.002815     -0.000088     -0.006263
     -4.77997      8.27051     12.46865         0.002528      0.000872     -0.000613
     -0.04935     -0.00431     19.13085        -0.000008      0.004776     -0.014772
      1.20479      2.13549      1.77983         0.000192      0.006058      0.004620
      1.18755      2.04317      8.65407         0.002485     -0.001573      0.002584
      1.18380      2.07216     15.55307         0.003688      0.000211     -0.007718
      3.59370      6.20029      5.18152        -0.004279      0.000288      0.007473
      3.58995      6.22925     12.08049        -0.003308      0.001706     -0.002472
      3.57276      6.13663     18.95463        -0.000804     -0.005896     -0.004323
      7.18611     -0.00859      1.72070         0.000164      0.000085     -0.007356
      7.19594      0.00107      8.64059         0.002656     -0.001686     -0.003183
      7.14179      0.00347     15.53205        -0.003348      0.001698      0.000179
      2.41190     -0.00344      5.20246         0.002752     -0.002145     -0.000707
     -2.41853      8.27139     12.09404        -0.002610      0.001178      0.002974
      2.36734      0.00862     19.01393        -0.000221     -0.000675      0.007744
     -3.55988      6.15253      1.76284        -0.001523      0.001408      0.005287
      5.95464      6.22456      8.64657         0.003117      0.000214      0.002656
     -3.58220      6.20580     15.54089         0.005689      0.002396     -0.007645
     -1.19238      2.06663      5.19366        -0.005325     -0.002368      0.007402
     -1.17718      2.04788     12.08799        -0.002916     -0.000021     -0.002395
     -1.21478      2.12006     18.97170         0.001933     -0.000946     -0.005490
     -0.01165      5.49142      6.92662         0.000710      0.006597      0.003205
     -0.00831      5.50393     13.81190         0.000034      0.000032     -0.001520
     -0.02589      5.49548      0.00888        -0.000202      0.001248      0.003335
      4.78584      2.76855      6.92263         0.000012     -0.000069      0.001700
      4.78922      2.78103     13.80792        -0.000820     -0.006835     -0.003014
      4.80348      2.77697     20.72566        -0.000006     -0.001414     -0.002809
      4.75406      2.70903      3.47272        -0.001955     -0.005356      0.006269
      4.77013      2.74332     10.40386        -0.002514     -0.003082      0.001454
      4.76357      2.73642     17.27567        -0.003188      0.004637     -0.007868
      0.01394      5.53598      3.45886         0.003090     -0.004848      0.007276
      0.00730      5.52917     10.33069         0.002491      0.003054     -0.001327
      0.02347      5.56350     17.26183         0.002071      0.005238     -0.006404
      3.66680      0.24730      1.72831        -0.005521     -0.001264     -0.022720
      3.67815      0.24917      8.63885        -0.005314     -0.006941     -0.010602
      3.66339      0.25081     15.55459         0.012446     -0.004830     -0.011793
      1.11409      8.02170      5.18003        -0.009240     -0.000490      0.010077
      1.09932      8.02333     12.09566         0.007135      0.002984      0.013496
      1.11081      8.02517     19.00616         0.005516     -0.002990      0.023892
      7.50832      3.04179      1.73396         0.009199     -0.003414      0.007366
      7.49965      3.05791      8.64727         0.001755      0.003453      0.004917
      7.49904      3.06362     15.55355        -0.004679     -0.000485     -0.006903
     -2.72147      5.20876      5.18101         0.011807      0.003144      0.002965
     -2.72223      5.21449     12.08730         0.002296      0.001178     -0.003890
     -2.73088      5.23068     19.00059        -0.001465      0.005662     -0.006317
      3.16119      4.97278      1.71038        -0.000492      0.008002     -0.010058
      3.15493      4.97126      8.63388        -0.006009      0.001190      0.001908
      3.15287      4.95303     15.53266        -0.005599     -0.011285     -0.005742
      1.62470      3.31935      5.20188         0.001850      0.011690      0.004073
      1.62254      3.30112     12.10068         0.003611      0.002887     -0.000107
      1.61642      3.29959     19.02426        -0.004668     -0.004227      0.007316
      0.05363      0.00737      3.95834         0.000116     -0.000201      0.006281
     -4.78316      8.27036     13.44675        -0.002804      0.000018     -0.000376
      9.10390     -0.03709     20.02298        -0.006885      0.000340      0.012727
      0.44792      0.03689      0.71092         0.005372     -0.000320     -0.009622
      0.00837      0.00209      7.28788         0.002856     -0.000003      0.002541
     -4.82839      8.26504     16.77630         0.000013      0.000202     -0.009406
 -----------------------------------------------------------------------------------
    total drift:                                0.002228     -0.001714     -0.000033


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -934.63239463 eV

  energy  without entropy=     -934.63239463  energy(sigma->0) =     -934.63239463
 
 d Force = 0.7655277E-04[ 0.305E-05, 0.150E-03]  d Energy = 0.8416979E-04-0.762E-05
 d Force = 0.4741210E-01[ 0.475E-01, 0.473E-01]  d Ewald  = 0.4741320E-01-0.111E-05


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.04: real time    0.04


--------------------------------------------------------------------------------------------------------


 stress matrix after NEB project (eV)
    -46.88061      0.57075     -0.06919
      0.57075    -43.92120     -0.21586
     -0.06919     -0.21586    -45.88023
  FORCES: max atom, RMS     0.024702    0.008269
  FORCE total and by dimension    0.095005    0.023892
  Stress total and by dimension   78.946906   46.880614


--------------------------------------------------------------------------------------------------------


    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   :      61327.82 KBytes
  max/ min on nodes  :       5747.49       4789.08

    ORTHCH:  cpu time    0.24: real time    0.24
     LOOP+:  cpu time   10.66: real time   10.71


----------------------------------------- Iteration   92(   1)  ---------------------------------------


    POTLOK:  cpu time    0.03: real time    0.03
    SETDIJ:  cpu time    0.01: real time    0.01
     EDDAV:  cpu time    1.74: real time    1.75
       DOS:  cpu time    0.00: real time    0.00
    CHARGE:  cpu time    0.05: real time    0.05
    MIXING:  cpu time    0.00: real time    0.00
    --------------------------------------------
      LOOP:  cpu time    1.83: real time    1.84

 eigenvalue-minimisations  :  4176
 total energy-change (2. order) : 0.1952897E-03  (-0.1547794E-01)
 number of electron     863.9999969 magnetization 
 augmentation part      122.8603106 magnetization 

 Broyden mixing:
  rms(total) = 0.87914E-02    rms(broyden)= 0.87556E-02
  rms(prec ) = 0.89614E-02
  weight for this iteration     100.00

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      3158.96111844
  Ewald energy   TEWEN  =    -49543.60311807
  -Hartree energ DENC   =    -17288.10265982
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      3631.57982212
  PAW double counting   =    101743.36862099  -101739.62013564
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -8039.90213112
  atomic energy  EATOM  =     67142.68628395
  ---------------------------------------------------
  free energy    TOTEN  =      -934.63219915 eV

  energy without entropy =     -934.63219915  energy(sigma->0) =     -934.63219915


--------------------------------------------------------------------------------------------------------




----------------------------------------- Iteration   92(   2)  ---------------------------------------


    POTLOK:  cpu time    0.03: real time    0.03
    SETDIJ:  cpu time    0.01: real time    0.01
    EDDIAG:  cpu time    0.34: real time    0.34
  RMM-DIIS:  cpu time    0.73: real time    0.73
    ORTHCH:  cpu time    0.12: real time    0.12
       DOS:  cpu time    0.00: real time    0.00
    CHARGE:  cpu time    0.04: real time    0.04
    MIXING:  cpu time    0.00: real time    0.00
    --------------------------------------------
      LOOP:  cpu time    1.27: real time    1.28

 eigenvalue-minimisations  :  4176
 total energy-change (2. order) :-0.3761378E-03  (-0.4327487E-03)
 number of electron     863.9999969 magnetization 
 augmentation part      122.8602293 magnetization 

 Broyden mixing:
  rms(total) = 0.33710E-02    rms(broyden)= 0.33587E-02
  rms(prec ) = 0.35408E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.9930
  0.9930

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      3158.96111844
  Ewald energy   TEWEN  =    -49543.60311807
  -Hartree energ DENC   =    -17288.14351460
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      3631.58255364
  PAW double counting   =    101747.65805554  -101743.90997650
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -8039.86397768
  atomic energy  EATOM  =     67142.68628395
  ---------------------------------------------------
  free energy    TOTEN  =      -934.63257529 eV

  energy without entropy =     -934.63257529  energy(sigma->0) =     -934.63257529


--------------------------------------------------------------------------------------------------------




----------------------------------------- Iteration   92(   3)  ---------------------------------------


    POTLOK:  cpu time    0.03: real time    0.03
    SETDIJ:  cpu time    0.01: real time    0.01
    EDDIAG:  cpu time    0.34: real time    0.34
  RMM-DIIS:  cpu time    0.89: real time    0.90
    ORTHCH:  cpu time    0.12: real time    0.12
       DOS:  cpu time    0.00: real time    0.00
    CHARGE:  cpu time    0.04: real time    0.04
    MIXING:  cpu time    0.00: real time    0.00
    --------------------------------------------
      LOOP:  cpu time    1.44: real time    1.44

 eigenvalue-minimisations  :  5094
 total energy-change (2. order) : 0.2964868E-04  (-0.1430919E-04)
 number of electron     863.9999969 magnetization 
 augmentation part      122.8602846 magnetization 

 Broyden mixing:
  rms(total) = 0.20990E-02    rms(broyden)= 0.20972E-02
  rms(prec ) = 0.22189E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.6567
  1.0564  2.2571

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      3158.96111844
  Ewald energy   TEWEN  =    -49543.60311807
  -Hartree energ DENC   =    -17288.14975490
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      3631.58274542
  PAW double counting   =    101748.53423873  -101744.78696475
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -8039.85709446
  atomic energy  EATOM  =     67142.68628395
  ---------------------------------------------------
  free energy    TOTEN  =      -934.63254564 eV

  energy without entropy =     -934.63254564  energy(sigma->0) =     -934.63254564


--------------------------------------------------------------------------------------------------------




----------------------------------------- Iteration   92(   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    0.76: real time    0.77
    ORTHCH:  cpu time    0.12: real time    0.12
       DOS:  cpu time    0.00: real time    0.00
    CHARGE:  cpu time    0.04: real time    0.04
    MIXING:  cpu time    0.00: real time    0.00
    --------------------------------------------
      LOOP:  cpu time    1.30: real time    1.31

 eigenvalue-minimisations  :  4389
 total energy-change (2. order) : 0.7093608E-05  (-0.7168192E-05)
 number of electron     863.9999969 magnetization 
 augmentation part      122.8604101 magnetization 

 Broyden mixing:
  rms(total) = 0.68272E-03    rms(broyden)= 0.68189E-03
  rms(prec ) = 0.72565E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.3307
  2.2611  0.9775  0.7536

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      3158.96111844
  Ewald energy   TEWEN  =    -49543.60311807
  -Hartree energ DENC   =    -17288.15410712
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      3631.58272644
  PAW double counting   =    101749.81468891  -101746.06869162
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -8039.85143948
  atomic energy  EATOM  =     67142.68628395
  ---------------------------------------------------
  free energy    TOTEN  =      -934.63253854 eV

  energy without entropy =     -934.63253854  energy(sigma->0) =     -934.63253854


--------------------------------------------------------------------------------------------------------




----------------------------------------- Iteration   92(   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    0.65
    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    1.20: real time    1.20

 eigenvalue-minimisations  :  3393
 total energy-change (2. order) : 0.1324894E-05  (-0.4879201E-06)
 number of electron     863.9999969 magnetization 
 augmentation part      122.8604038 magnetization 

 Broyden mixing:
  rms(total) = 0.41814E-03    rms(broyden)= 0.41809E-03
  rms(prec ) = 0.44487E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.4556
  2.2010  0.8834  1.4771  1.2607

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      3158.96111844
  Ewald energy   TEWEN  =    -49543.60311807
  -Hartree energ DENC   =    -17288.15631625
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      3631.58288447
  PAW double counting   =    101749.94680672  -101746.20091476
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -8039.84928173
  atomic energy  EATOM  =     67142.68628395
  ---------------------------------------------------
  free energy    TOTEN  =      -934.63253722 eV

  energy without entropy =     -934.63253722  energy(sigma->0) =     -934.63253722


--------------------------------------------------------------------------------------------------------




----------------------------------------- Iteration   92(   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
WARNING in EDDRMM: call to ZHEGV failed, returncode =   6  3 24
  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
    --------------------------------------------
      LOOP:  cpu time    1.27: real time    1.28

 eigenvalue-minimisations  :  4255
 total energy-change (2. order) :-0.7006747E-07  (-0.7824420E-06)
 number of electron     863.9999969 magnetization 
 augmentation part      122.8604038 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      3158.96111844
  Ewald energy   TEWEN  =    -49543.60311807
  -Hartree energ DENC   =    -17288.15869701
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      3631.58306704
  PAW double counting   =    101750.21676555  -101746.47102648
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -8039.84693072
  atomic energy  EATOM  =     67142.68628395
  ---------------------------------------------------
  free energy    TOTEN  =      -934.63253729 eV

  energy without entropy =     -934.63253729  energy(sigma->0) =     -934.63253729


--------------------------------------------------------------------------------------------------------




 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 -71.5082       2 -71.4684       3 -71.4807       4 -71.4807       5 -71.4683
       6 -71.5084       7 -71.5076       8 -71.4612       9 -71.4927      10 -71.4928
      11 -71.4611      12 -71.5077      13 -71.4995      14 -71.4611      15 -71.5076
      16 -71.5076      17 -71.4610      18 -71.4998      19 -71.4741      20 -71.4942
      21 -71.5045      22 -71.5045      23 -71.4941      24 -71.4741      25 -71.4910
      26 -71.4881      27 -71.5316      28 -71.5313      29 -71.4881      30 -71.4910
      31 -71.5024      32 -71.4828      33 -71.5135      34 -71.5136      35 -71.4827
      36 -71.5026      37 -71.7490      38 -71.7323      39 -71.6948      40 -71.6949
      41 -71.7323      42 -71.7494      43 -71.7354      44 -71.7293      45 -71.7072
      46 -71.7071      47 -71.7293      48 -71.7356      49 -71.7087      50 -71.7322
      51 -71.7072      52 -71.7073      53 -71.7322      54 -71.7087      55 -71.6952
      56 -71.6989      57 -71.6965      58 -71.6969      59 -71.6987      60 -71.6951
      61 -71.7514      62 -71.6924      63 -71.6936      64 -71.6934      65 -71.6924
      66 -71.7515      67 -71.7361      68 -71.6918      69 -71.6936      70 -71.6937
      71 -71.6916      72 -71.7363      73 -71.3100      74 -71.0898      75 -71.1489
      76 -71.1490      77 -71.0897      78 -71.3106      79 -44.6577      80 -44.5918
      81 -44.6183      82 -44.6184      83 -44.5919      84 -44.6580      85 -44.7018
      86 -44.6004      87 -44.6127      88 -44.6127      89 -44.6005      90 -44.7023
      91 -44.6223      92 -44.5884      93 -44.6292      94 -44.6293      95 -44.5883
      96 -44.6224      97 -44.7948      98 -44.9522      99 -44.8772     100 -44.9524
     101 -44.7946     102 -44.8773     103 -44.8312     104 -44.8664     105 -44.9025
     106 -44.9024     107 -44.8663     108 -44.8311     109 -86.5556     110 -86.5440
     111 -86.5369     112 -86.5370     113 -86.5440     114 -86.5557     115 -86.5797
     116 -86.5405     117 -86.5377     118 -86.5377     119 -86.5405     120 -86.5799
     121 -86.5669     122 -86.5392     123 -86.5456     124 -86.5455     125 -86.5392
     126 -86.5670     127 -35.7959     128 -35.7673     129 -36.1975     130 -36.1964
     131 -35.7675     132 -35.7957
 
 
 
 E-fermi :   2.0539     XC(G=0): -10.0062     alpha+bet :-11.5698


 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -36.0591      2.00000
      2     -36.0589      2.00000
      3     -36.0172      2.00000
      4     -36.0171      2.00000
      5     -35.9922      2.00000
      6     -35.9920      2.00000
      7     -35.9876      2.00000
      8     -35.9875      2.00000
      9     -35.9497      2.00000
     10     -35.9496      2.00000
     11     -35.9169      2.00000
     12     -35.9167      2.00000
     13     -35.8214      2.00000
     14     -35.8209      2.00000
     15     -35.7859      2.00000
     16     -35.7856      2.00000
     17     -35.7522      2.00000
     18     -35.7521      2.00000
     19     -35.7519      2.00000
     20     -35.7518      2.00000
     21     -35.7415      2.00000
     22     -35.7414      2.00000
     23     -35.7373      2.00000
     24     -35.7373      2.00000
     25     -35.7238      2.00000
     26     -35.7229      2.00000
     27     -35.7154      2.00000
     28     -35.7153      2.00000
     29     -35.7120      2.00000
     30     -35.7111      2.00000
     31     -18.3194      2.00000
     32     -18.2985      2.00000
     33     -18.2948      2.00000
     34     -18.2847      2.00000
     35     -18.2707      2.00000
     36     -18.2581      2.00000
     37     -18.2544      2.00000
     38     -18.2470      2.00000
     39     -18.2467      2.00000
     40     -18.2236      2.00000
     41     -18.2206      2.00000
     42     -18.1693      2.00000
     43     -18.1672      2.00000
     44     -18.1576      2.00000
     45     -18.1511      2.00000
     46     -18.1511      2.00000
     47     -18.0726      2.00000
     48     -18.0637      2.00000
     49     -17.5637      2.00000
     50     -17.4507      2.00000
     51     -17.4437      2.00000
     52     -17.3009      2.00000
     53     -17.2939      2.00000
     54     -17.2741      2.00000
     55     -17.2440      2.00000
     56     -17.2414      2.00000
     57     -17.2338      2.00000
     58     -17.2338      2.00000
     59     -17.2298      2.00000
     60     -17.2287      2.00000
     61     -17.2109      2.00000
     62     -17.1837      2.00000
     63     -17.1833      2.00000
     64     -17.1808      2.00000
     65     -17.1791      2.00000
     66     -17.1752      2.00000
     67     -17.1602      2.00000
     68     -17.1479      2.00000
     69     -17.1326      2.00000
     70     -17.1134      2.00000
     71     -17.1078      2.00000
     72     -17.1028      2.00000
     73     -17.0882      2.00000
     74     -17.0840      2.00000
     75     -17.0819      2.00000
     76     -17.0801      2.00000
     77     -17.0769      2.00000
     78     -17.0720      2.00000
     79     -17.0703      2.00000
     80     -17.0551      2.00000
     81     -17.0517      2.00000
     82     -17.0466      2.00000
     83     -17.0444      2.00000
     84     -17.0379      2.00000
     85     -17.0358      2.00000
     86     -17.0287      2.00000
     87     -17.0274      2.00000
     88     -17.0038      2.00000
     89     -16.9916      2.00000
     90     -16.9624      2.00000
     91     -16.9609      2.00000
     92     -16.9514      2.00000
     93     -16.9344      2.00000
     94     -16.9280      2.00000
     95     -16.9232      2.00000
     96     -16.9205      2.00000
     97     -16.9111      2.00000
     98     -16.8970      2.00000
     99     -16.8936      2.00000
    100     -16.8898      2.00000
    101     -16.8864      2.00000
    102     -16.8830      2.00000
    103     -16.8803      2.00000
    104     -16.8766      2.00000
    105     -16.8738      2.00000
    106     -16.8671      2.00000
    107     -16.8637      2.00000
    108     -16.8628      2.00000
    109     -16.8580      2.00000
    110     -16.8522      2.00000
    111     -16.8508      2.00000
    112     -16.8468      2.00000
    113     -16.8437      2.00000
    114     -16.8417      2.00000
    115     -16.8368      2.00000
    116     -16.8044      2.00000
    117     -16.8035      2.00000
    118     -16.7918      2.00000
    119     -16.7830      2.00000
    120     -16.7766      2.00000
    121     -16.7721      2.00000
    122     -16.7368      2.00000
    123     -16.7314      2.00000
    124     -16.6994      2.00000
    125     -16.6968      2.00000
    126     -16.6954      2.00000
    127     -16.6882      2.00000
    128     -16.6842      2.00000
    129     -16.6832      2.00000
    130     -16.6761      2.00000
    131     -16.6452      2.00000
    132     -16.6444      2.00000
    133     -16.6391      2.00000
    134     -16.6314      2.00000
    135     -16.6143      2.00000
    136     -16.6132      2.00000
    137     -16.5974      2.00000
    138     -16.5932      2.00000
    139     -15.5858      2.00000
    140     -15.4428      2.00000
    141     -15.4426      2.00000
    142     -15.4336      2.00000
    143     -15.4237      2.00000
    144     -15.3881      2.00000
    145     -15.3809      2.00000
    146     -15.3807      2.00000
    147     -15.3712      2.00000
    148     -15.3575      2.00000
    149     -15.3524      2.00000
    150     -15.3470      2.00000
    151     -15.3237      2.00000
    152     -15.3183      2.00000
    153     -15.3141      2.00000
    154     -15.3066      2.00000
    155     -15.2507      2.00000
    156     -15.2452      2.00000
    157     -15.2383      2.00000
    158     -15.2359      2.00000
    159     -15.2282      2.00000
    160     -15.2251      2.00000
    161     -15.2183      2.00000
    162     -15.2040      2.00000
    163     -15.2036      2.00000
    164     -15.1926      2.00000
    165     -15.1896      2.00000
    166     -15.1883      2.00000
    167     -15.1809      2.00000
    168     -15.1783      2.00000
    169     -15.1719      2.00000
    170     -15.1690      2.00000
    171     -15.1680      2.00000
    172     -15.1624      2.00000
    173     -15.1447      2.00000
    174     -15.1413      2.00000
    175     -15.1095      2.00000
    176     -15.1006      2.00000
    177     -15.0926      2.00000
    178     -15.0877      2.00000
    179     -15.0843      2.00000
    180     -15.0834      2.00000
    181     -15.0805      2.00000
    182     -15.0573      2.00000
    183     -15.0560      2.00000
    184     -15.0427      2.00000
    185     -15.0408      2.00000
    186     -15.0360      2.00000
    187     -15.0338      2.00000
    188     -15.0152      2.00000
    189     -15.0113      2.00000
    190     -14.9627      2.00000
    191     -14.9511      2.00000
    192     -14.9496      2.00000
    193     -14.9324      2.00000
    194     -14.7992      2.00000
    195     -14.7429      2.00000
    196     -14.7188      2.00000
    197     -14.6545      2.00000
    198     -14.6414      2.00000
    199      -5.3273      2.00000
    200      -5.1833      2.00000
    201      -5.1755      2.00000
    202      -5.0008      2.00000
    203      -4.9966      2.00000
    204      -4.9341      2.00000
    205      -4.9248      2.00000
    206      -4.9142      2.00000
    207      -4.9065      2.00000
    208      -4.9053      2.00000
    209      -4.8945      2.00000
    210      -4.8531      2.00000
    211      -4.8453      2.00000
    212      -4.8263      2.00000
    213      -4.8214      2.00000
    214      -4.8205      2.00000
    215      -4.8169      2.00000
    216      -4.8149      2.00000
    217      -3.2842      2.00000
    218      -3.1323      2.00000
    219      -3.0802      2.00000
    220      -3.0736      2.00000
    221      -3.0358      2.00000
    222      -3.0211      2.00000
    223      -3.0191      2.00000
    224      -3.0180      2.00000
    225      -3.0010      2.00000
    226      -2.9942      2.00000
    227      -2.9941      2.00000
    228      -2.9778      2.00000
    229      -2.9774      2.00000
    230      -2.9727      2.00000
    231      -2.9642      2.00000
    232      -2.9328      2.00000
    233      -2.9289      2.00000
    234      -2.9272      2.00000
    235      -2.8661      2.00000
    236      -2.8423      2.00000
    237      -2.8163      2.00000
    238      -2.7796      2.00000
    239      -2.7738      2.00000
    240      -2.7532      2.00000
    241      -2.7487      2.00000
    242      -2.7184      2.00000
    243      -2.6903      2.00000
    244      -2.6599      2.00000
    245      -2.6508      2.00000
    246      -2.6413      2.00000
    247      -2.6399      2.00000
    248      -2.6334      2.00000
    249      -2.6045      2.00000
    250      -2.6005      2.00000
    251      -2.5735      2.00000
    252      -2.5601      2.00000
    253      -2.5523      2.00000
    254      -2.5486      2.00000
    255      -2.5447      2.00000
    256      -2.5443      2.00000
    257      -2.4885      2.00000
    258      -2.4804      2.00000
    259      -2.4712      2.00000
    260      -2.4650      2.00000
    261      -2.4618      2.00000
    262      -2.4532      2.00000
    263      -2.4394      2.00000
    264      -2.4361      2.00000
    265      -2.4196      2.00000
    266      -2.4185      2.00000
    267      -2.4141      2.00000
    268      -2.4127      2.00000
    269      -2.4018      2.00000
    270      -2.3551      2.00000
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    501       9.4932      0.00000
    502       9.5018      0.00000
    503       9.5172      0.00000
    504       9.5491      0.00000
    505       9.5561      0.00000
    506       9.5788      0.00000
    507       9.5844      0.00000
    508       9.6128      0.00000
    509       9.6424      0.00000
    510       9.6512      0.00000
    511       9.6732      0.00000
    512       9.6910      0.00000
    513       9.7079      0.00000
    514       9.7147      0.00000
    515       9.7342      0.00000
    516       9.7506      0.00000
    517       9.7639      0.00000
    518       9.7841      0.00000
    519       9.8067      0.00000
    520       9.8360      0.00000
    521       9.8417      0.00000
    522       9.8680      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
 12.376 -15.074   0.024  -0.065  -0.044  -0.030   0.081   0.055
-15.074  18.381  -0.030   0.082   0.056   0.038  -0.104  -0.070
  0.024  -0.030  -8.567   0.025   0.020  10.309  -0.034  -0.027
 -0.065   0.082   0.025  -8.642  -0.054  -0.034  10.409   0.073
 -0.044   0.056   0.020  -0.054  -8.600  -0.027   0.073  10.353
 -0.030   0.038  10.309  -0.034  -0.027 -12.255   0.046   0.037
  0.081  -0.104  -0.034  10.409   0.073   0.046 -12.390  -0.098
  0.055  -0.070  -0.027   0.073  10.353   0.037  -0.098 -12.315
 total augmentation occupancy for first ion, spin component:           1
  2.917   0.521  -0.089   0.245   0.169  -0.038   0.108   0.074
  0.521   0.138  -0.084   0.229   0.157  -0.021   0.060   0.041
 -0.089  -0.084   2.209  -0.037  -0.044   0.262  -0.036  -0.031
  0.245   0.229  -0.037   2.372   0.112  -0.036   0.374   0.081
  0.169   0.157  -0.044   0.112   2.263  -0.031   0.081   0.309
 -0.038  -0.021   0.262  -0.036  -0.031   0.035  -0.011  -0.009
  0.108   0.060  -0.036   0.374   0.081  -0.011   0.069   0.024
  0.074   0.041  -0.031   0.081   0.309  -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    0.44: real time    0.44
    STRESS:  cpu time    1.33: real time    1.33
    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  3158.96112  3158.96112  3158.96112
  Ewald  -16826.50041-16858.29723-15859.27446    16.87319    40.61688   -44.84541
  Hartree  5625.17906  5606.64777  6056.32893     8.45645    23.27043    -8.15669
  E(xc)   -4053.12575 -4053.26729 -4048.54468     0.05963     0.03025    -0.27593
  Local   -2059.73703 -2015.45207 -3379.76161   -24.48776   -63.77453    35.79679
  n-local -2180.15094 -2180.98914 -2195.69049    -0.17343     0.49558     0.87224
  augment  1163.90362  1164.39812  1164.16252     0.00135    -0.05881     1.01103
  Kinetic 15124.59572 15134.12827 15057.96884    -0.17797    -0.81784    15.54996
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total     -46.87462   -43.87045   -45.84984     0.55146    -0.23803    -0.04800
  in kB     -45.83742   -42.89973   -44.83532     0.53926    -0.23276    -0.04693
  external pressure =      -44.52 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
 -----------------------------------------------------------------------------------------------
   0.860E+02 -.122E+01 0.100E+03   -.104E+03 0.110E+02 -.127E+03   0.179E+02 -.976E+01 0.264E+02   0.472E-04 0.245E-05 -.159E-03
   0.849E+02 -.228E+01 0.914E+02   -.101E+03 0.134E+02 -.119E+03   0.158E+02 -.111E+02 0.275E+02   -.812E-04 -.460E-04 0.133E-03
   0.937E+02 0.546E+01 0.112E+03   -.112E+03 0.333E+01 -.138E+03   0.184E+02 -.879E+01 0.267E+02   0.245E-03 -.357E-04 -.571E-03
   -.937E+02 -.545E+01 -.112E+03   0.112E+03 -.333E+01 0.138E+03   -.184E+02 0.879E+01 -.267E+02   -.246E-03 0.644E-06 0.539E-03
   -.849E+02 0.228E+01 -.914E+02   0.101E+03 -.134E+02 0.119E+03   -.158E+02 0.111E+02 -.275E+02   0.856E-04 0.174E-04 -.122E-03
   -.860E+02 0.122E+01 -.100E+03   0.104E+03 -.110E+02 0.127E+03   -.179E+02 0.976E+01 -.264E+02   -.386E-04 -.470E-04 0.264E-03
   -.437E+02 0.732E+02 0.999E+02   0.430E+02 -.921E+02 -.128E+03   0.646E+00 0.190E+02 0.278E+02   -.715E-04 -.346E-03 0.179E-04
   -.402E+02 0.729E+02 0.928E+02   0.384E+02 -.917E+02 -.121E+03   0.180E+01 0.188E+02 0.278E+02   0.432E-04 -.104E-03 0.609E-03
   -.509E+02 0.770E+02 0.112E+03   0.515E+02 -.965E+02 -.139E+03   -.612E+00 0.195E+02 0.271E+02   0.167E-03 -.658E-03 -.136E-02
   0.509E+02 -.770E+02 -.112E+03   -.516E+02 0.965E+02 0.139E+03   0.612E+00 -.195E+02 -.271E+02   -.138E-03 0.651E-03 0.131E-02
   0.402E+02 -.729E+02 -.927E+02   -.384E+02 0.917E+02 0.121E+03   -.180E+01 -.188E+02 -.278E+02   -.160E-04 0.115E-03 -.605E-03
   0.437E+02 -.732E+02 -.999E+02   -.430E+02 0.921E+02 0.128E+03   -.649E+00 -.190E+02 -.278E+02   0.102E-03 0.337E-03 0.297E-04
   -.426E+02 -.773E+02 0.989E+02   0.600E+02 0.864E+02 -.126E+03   -.174E+02 -.905E+01 0.275E+02   -.222E-03 0.360E-04 0.500E-03
   -.438E+02 -.719E+02 0.927E+02   0.611E+02 0.795E+02 -.120E+03   -.174E+02 -.767E+01 0.278E+02   -.134E-04 0.103E-04 0.995E-03
   -.419E+02 -.843E+02 0.112E+03   0.590E+02 0.946E+02 -.139E+03   -.170E+02 -.103E+02 0.270E+02   -.185E-03 0.119E-03 -.474E-03
   0.419E+02 0.843E+02 -.112E+03   -.590E+02 -.946E+02 0.139E+03   0.170E+02 0.103E+02 -.270E+02   0.171E-03 -.781E-04 0.404E-03
   0.438E+02 0.719E+02 -.926E+02   -.611E+02 -.795E+02 0.120E+03   0.174E+02 0.767E+01 -.278E+02   -.109E-04 0.188E-04 -.102E-02
   0.426E+02 0.773E+02 -.990E+02   -.600E+02 -.864E+02 0.126E+03   0.174E+02 0.905E+01 -.275E+02   0.187E-03 -.121E-04 -.413E-03
   -.856E+02 -.181E+01 0.970E+02   0.101E+03 -.882E+01 -.125E+03   -.157E+02 0.106E+02 0.276E+02   -.361E-04 0.714E-04 0.901E-03
   -.103E+03 -.869E+01 0.106E+03   0.121E+03 -.345E+00 -.133E+03   -.179E+02 0.903E+01 0.268E+02   0.268E-03 0.202E-03 0.399E-03
   -.882E+02 -.454E+01 0.106E+03   0.104E+03 -.587E+01 -.134E+03   -.157E+02 0.104E+02 0.274E+02   -.231E-03 0.206E-04 -.465E-03
   0.882E+02 0.454E+01 -.106E+03   -.104E+03 0.587E+01 0.134E+03   0.158E+02 -.104E+02 -.274E+02   0.213E-03 -.553E-04 0.411E-03
   0.103E+03 0.870E+01 -.106E+03   -.121E+03 0.337E+00 0.133E+03   0.179E+02 -.903E+01 -.268E+02   -.287E-03 -.228E-03 -.301E-03
   0.856E+02 0.182E+01 -.970E+02   -.101E+03 0.882E+01 0.125E+03   0.157E+02 -.106E+02 -.276E+02   0.424E-04 -.977E-04 -.974E-03
   0.441E+02 -.774E+02 0.910E+02   -.431E+02 0.972E+02 -.118E+03   -.105E+01 -.199E+02 0.268E+02   0.132E-03 -.317E-03 0.116E-02
   0.593E+02 -.881E+02 0.105E+03   -.607E+02 0.109E+03 -.132E+03   0.147E+01 -.205E+02 0.265E+02   0.392E-04 -.178E-03 -.283E-03
   0.472E+02 -.801E+02 0.108E+03   -.482E+02 0.100E+03 -.135E+03   0.104E+01 -.203E+02 0.267E+02   0.162E-03 0.145E-03 -.833E-03
   -.472E+02 0.801E+02 -.108E+03   0.482E+02 -.100E+03 0.135E+03   -.104E+01 0.203E+02 -.267E+02   -.115E-03 -.177E-03 0.831E-03
   -.593E+02 0.880E+02 -.105E+03   0.607E+02 -.109E+03 0.132E+03   -.146E+01 0.205E+02 -.265E+02   -.172E-04 0.193E-03 0.356E-03
   -.441E+02 0.774E+02 -.910E+02   0.431E+02 -.973E+02 0.118E+03   0.105E+01 0.199E+02 -.268E+02   -.105E-03 0.340E-03 -.125E-02
   0.434E+02 0.758E+02 0.894E+02   -.609E+02 -.848E+02 -.116E+03   0.174E+02 0.899E+01 0.268E+02   -.194E-03 0.473E-04 0.423E-03
   0.455E+02 0.942E+02 0.106E+03   -.622E+02 -.106E+03 -.132E+03   0.167E+02 0.116E+02 0.265E+02   -.338E-03 -.147E-04 -.439E-03
   0.405E+02 0.815E+02 0.108E+03   -.569E+02 -.925E+02 -.135E+03   0.164E+02 0.110E+02 0.270E+02   -.853E-04 -.760E-04 -.105E-02
   -.405E+02 -.815E+02 -.108E+03   0.569E+02 0.925E+02 0.135E+03   -.164E+02 -.110E+02 -.270E+02   0.389E-04 0.107E-03 0.991E-03
   -.455E+02 -.942E+02 -.106E+03   0.622E+02 0.106E+03 0.132E+03   -.167E+02 -.116E+02 -.265E+02   0.337E-03 0.441E-04 0.552E-03
   -.434E+02 -.758E+02 -.894E+02   0.609E+02 0.848E+02 0.116E+03   -.174E+02 -.899E+01 -.268E+02   0.166E-03 -.273E-04 -.487E-03
   -.604E+02 -.288E+02 -.644E+01   0.858E+02 0.487E+02 0.686E+01   -.253E+02 -.199E+02 -.424E+00   0.248E-03 0.146E-03 0.516E-03
   -.644E+02 -.214E+02 -.956E+01   0.901E+02 0.403E+02 0.946E+01   -.257E+02 -.189E+02 0.989E-01   -.187E-03 -.128E-04 0.493E-03
   -.645E+02 -.279E+02 0.370E+01   0.904E+02 0.475E+02 -.310E+01   -.259E+02 -.196E+02 -.590E+00   0.876E-04 0.868E-04 -.858E-03
   0.645E+02 0.279E+02 -.372E+01   -.904E+02 -.475E+02 0.312E+01   0.259E+02 0.196E+02 0.592E+00   -.503E-04 -.467E-04 0.791E-03
   0.644E+02 0.214E+02 0.958E+01   -.901E+02 -.403E+02 -.948E+01   0.257E+02 0.189E+02 -.994E-01   0.192E-03 0.292E-04 -.450E-03
   0.604E+02 0.288E+02 0.644E+01   -.857E+02 -.487E+02 -.686E+01   0.253E+02 0.199E+02 0.424E+00   -.208E-03 -.112E-03 -.489E-03
   0.558E+02 -.450E+02 -.101E+01   -.856E+02 0.572E+02 0.683E+00   0.299E+02 -.122E+02 0.322E+00   0.150E-04 0.903E-04 0.582E-03
   0.515E+02 -.457E+02 -.543E+01   -.807E+02 0.586E+02 0.480E+01   0.292E+02 -.129E+02 0.626E+00   0.132E-03 -.890E-04 0.549E-03
   0.546E+02 -.402E+02 0.107E+02   -.844E+02 0.528E+02 -.108E+02   0.298E+02 -.127E+02 0.435E-01   0.582E-04 0.102E-03 -.840E-03
   -.546E+02 0.402E+02 -.107E+02   0.844E+02 -.528E+02 0.108E+02   -.298E+02 0.127E+02 -.431E-01   -.117E-03 -.890E-04 0.765E-03
   -.515E+02 0.457E+02 0.544E+01   0.807E+02 -.586E+02 -.481E+01   -.292E+02 0.129E+02 -.627E+00   -.187E-03 0.111E-03 -.509E-03
   -.558E+02 0.450E+02 0.994E+00   0.856E+02 -.572E+02 -.673E+00   -.299E+02 0.122E+02 -.320E+00   -.517E-04 -.809E-04 -.554E-03
   0.544E+01 0.660E+02 -.175E+01   -.170E+01 -.981E+02 0.186E+01   -.374E+01 0.321E+02 -.940E-01   0.185E-03 -.145E-03 0.315E-03
   0.130E+02 0.664E+02 -.523E+01   -.955E+01 -.982E+02 0.470E+01   -.341E+01 0.318E+02 0.540E+00   -.196E-03 -.234E-03 0.673E-04
   0.111E+02 0.687E+02 0.105E+02   -.695E+01 -.101E+03 -.106E+02   -.413E+01 0.319E+02 0.125E+00   0.609E-04 0.259E-03 -.889E-03
   -.111E+02 -.687E+02 -.105E+02   0.694E+01 0.101E+03 0.106E+02   0.412E+01 -.319E+02 -.125E+00   -.316E-04 -.317E-03 0.813E-03
   -.129E+02 -.664E+02 0.525E+01   0.954E+01 0.982E+02 -.471E+01   0.341E+01 -.318E+02 -.541E+00   0.218E-03 0.199E-03 -.161E-04
   -.544E+01 -.660E+02 0.175E+01   0.170E+01 0.981E+02 -.185E+01   0.374E+01 -.321E+02 0.933E-01   -.170E-03 0.132E-03 -.288E-03
   -.883E+02 0.140E+02 0.579E+01   0.117E+03 0.534E+00 -.729E+01   -.286E+02 -.145E+02 0.150E+01   0.321E-03 0.301E-04 0.285E-03
   -.888E+02 0.127E+02 -.977E+01   0.118E+03 0.195E+01 0.110E+02   -.287E+02 -.146E+02 -.119E+01   -.299E-03 -.771E-04 0.353E-03
   -.835E+02 0.114E+02 0.167E+02   0.112E+03 0.359E+01 -.183E+02   -.282E+02 -.150E+02 0.153E+01   0.110E-03 0.144E-04 -.810E-03
   0.835E+02 -.114E+02 -.167E+02   -.112E+03 -.360E+01 0.182E+02   0.282E+02 0.150E+02 -.153E+01   -.772E-04 -.376E-04 0.733E-03
   0.888E+02 -.127E+02 0.978E+01   -.118E+03 -.195E+01 -.110E+02   0.287E+02 0.146E+02 0.119E+01   0.304E-03 0.396E-04 -.304E-03
   0.883E+02 -.140E+02 -.581E+01   -.117E+03 -.514E+00 0.731E+01   0.286E+02 0.145E+02 -.151E+01   -.341E-03 -.894E-04 -.255E-03
   0.352E+02 -.738E+02 -.126E+02   -.625E+02 0.902E+02 0.140E+02   0.273E+02 -.164E+02 -.135E+01   -.193E-03 -.318E-04 0.315E-03
   0.342E+02 -.822E+02 -.147E+02   -.613E+02 0.997E+02 0.165E+02   0.270E+02 -.175E+02 -.186E+01   -.185E-03 0.301E-03 0.205E-03
   0.310E+02 -.803E+02 0.671E+01   -.582E+02 0.974E+02 -.688E+01   0.272E+02 -.171E+02 0.178E+00   -.537E-04 -.113E-03 -.932E-03
   -.310E+02 0.803E+02 -.673E+01   0.582E+02 -.974E+02 0.690E+01   -.272E+02 0.171E+02 -.179E+00   0.103E-03 0.108E-03 0.861E-03
   -.342E+02 0.822E+02 0.147E+02   0.613E+02 -.997E+02 -.165E+02   -.270E+02 0.175E+02 0.186E+01   0.216E-03 -.283E-03 -.147E-03
   -.352E+02 0.738E+02 0.126E+02   0.625E+02 -.902E+02 -.140E+02   -.273E+02 0.164E+02 0.135E+01   0.209E-03 0.556E-04 -.301E-03
   0.458E+02 0.669E+02 -.478E+01   -.464E+02 -.987E+02 0.558E+01   0.593E+00 0.318E+02 -.805E+00   0.712E-04 -.137E-03 0.501E-03
   0.540E+02 0.699E+02 -.144E+02   -.557E+02 -.102E+03 0.162E+02   0.164E+01 0.321E+02 -.185E+01   0.640E-04 -.620E-04 0.418E-03
   0.544E+02 0.699E+02 0.933E+01   -.557E+02 -.102E+03 -.971E+01   0.129E+01 0.322E+02 0.382E+00   0.137E-04 -.120E-03 -.579E-03
   -.544E+02 -.699E+02 -.932E+01   0.557E+02 0.102E+03 0.971E+01   -.129E+01 -.322E+02 -.381E+00   -.377E-04 0.130E-03 0.504E-03
   -.540E+02 -.699E+02 0.144E+02   0.557E+02 0.102E+03 -.162E+02   -.163E+01 -.321E+02 0.185E+01   -.913E-04 0.625E-04 -.364E-03
   -.458E+02 -.669E+02 0.477E+01   0.464E+02 0.987E+02 -.558E+01   -.589E+00 -.318E+02 0.808E+00   -.108E-03 0.172E-03 -.474E-03
   0.211E+02 0.246E+01 -.456E+02   -.345E+02 -.356E+01 0.762E+02   0.135E+02 0.109E+01 -.307E+02   0.154E-04 -.137E-04 0.320E-03
   -.272E+00 -.129E+00 -.488E+02   0.141E+00 0.118E+00 0.814E+02   0.129E+00 0.968E-02 -.326E+02   0.158E-03 -.803E-04 0.368E-03
   -.165E+01 -.318E+00 0.362E+02   0.291E+01 0.489E+00 -.685E+02   -.127E+01 -.171E+00 0.323E+02   0.768E-05 -.197E-04 -.934E-03
   0.163E+01 0.317E+00 -.363E+02   -.289E+01 -.488E+00 0.686E+02   0.126E+01 0.172E+00 -.323E+02   -.186E-04 0.235E-04 0.831E-03
   0.270E+00 0.132E+00 0.488E+02   -.136E+00 -.121E+00 -.814E+02   -.132E+00 -.900E-02 0.326E+02   -.165E-03 0.777E-04 -.332E-03
   -.212E+02 -.248E+01 0.455E+02   0.347E+02 0.358E+01 -.762E+02   -.135E+02 -.109E+01 0.306E+02   -.361E-04 0.166E-04 -.258E-03
   0.996E+02 0.503E+02 -.910E+01   -.976E+02 -.505E+02 0.932E+01   -.200E+01 0.226E+00 -.225E+00   0.181E-03 0.245E-04 0.102E-02
   0.111E+03 0.520E+02 -.258E+02   -.109E+03 -.530E+02 0.257E+02   -.189E+01 0.100E+01 0.177E+00   0.164E-04 -.161E-03 0.108E-02
   0.105E+03 0.478E+02 0.159E+02   -.104E+03 -.485E+02 -.159E+02   -.198E+01 0.696E+00 -.359E-01   0.256E-04 -.177E-04 -.755E-03
   -.106E+03 -.478E+02 -.160E+02   0.104E+03 0.485E+02 0.159E+02   0.198E+01 -.696E+00 0.365E-01   -.105E-03 0.788E-04 0.664E-03
   -.111E+03 -.520E+02 0.259E+02   0.109E+03 0.530E+02 -.257E+02   0.189E+01 -.100E+01 -.177E+00   -.528E-04 0.197E-03 -.974E-03
   -.996E+02 -.503E+02 0.909E+01   0.976E+02 0.505E+02 -.932E+01   0.200E+01 -.224E+00 0.225E+00   -.264E-03 -.340E-05 -.965E-03
   -.878E+02 0.685E+02 -.100E+02   0.873E+02 -.664E+02 0.997E+01   0.485E+00 -.208E+01 0.674E-01   -.416E-03 -.206E-04 0.661E-03
   -.980E+02 0.697E+02 -.250E+02   0.980E+02 -.675E+02 0.248E+02   0.342E-01 -.215E+01 0.178E+00   0.409E-03 0.117E-04 0.564E-03
   -.977E+02 0.661E+02 0.194E+02   0.973E+02 -.641E+02 -.193E+02   0.459E+00 -.197E+01 -.930E-01   -.142E-03 0.143E-04 -.287E-02
   0.978E+02 -.661E+02 -.194E+02   -.973E+02 0.641E+02 0.193E+02   -.459E+00 0.197E+01 0.930E-01   0.120E-03 -.540E-04 0.271E-02
   0.980E+02 -.697E+02 0.250E+02   -.980E+02 0.675E+02 -.248E+02   -.339E-01 0.215E+01 -.178E+00   -.427E-03 -.866E-04 -.519E-03
   0.878E+02 -.685E+02 0.100E+02   -.874E+02 0.665E+02 -.997E+01   -.487E+00 0.208E+01 -.696E-01   0.453E-03 -.582E-04 -.615E-03
   -.882E+01 -.111E+03 -.817E+01   0.743E+01 0.110E+03 0.861E+01   0.139E+01 0.155E+01 -.435E+00   -.724E-04 0.121E-04 0.291E-03
   -.113E+02 -.122E+03 -.249E+02   0.942E+01 0.121E+03 0.248E+02   0.184E+01 0.114E+01 0.124E+00   0.217E-03 -.108E-03 0.211E-03
   -.128E+02 -.116E+03 0.185E+02   0.112E+02 0.115E+03 -.184E+02   0.156E+01 0.135E+01 -.170E+00   -.954E-04 0.128E-03 -.117E-02
   0.128E+02 0.116E+03 -.185E+02   -.112E+02 -.115E+03 0.184E+02   -.156E+01 -.135E+01 0.170E+00   0.146E-03 -.893E-04 0.100E-02
   0.112E+02 0.122E+03 0.250E+02   -.941E+01 -.121E+03 -.248E+02   -.184E+01 -.114E+01 -.124E+00   -.165E-03 0.111E-03 -.771E-04
   0.880E+01 0.111E+03 0.818E+01   -.741E+01 -.110E+03 -.861E+01   -.139E+01 -.155E+01 0.435E+00   0.120E-03 0.531E-04 -.247E-03
   -.120E+01 -.475E+01 -.685E+02   0.118E+01 0.471E+01 0.686E+02   0.185E-01 0.499E-01 -.597E-01   -.306E-03 0.566E-03 0.922E-03
   0.122E+01 -.156E+01 -.311E+02   -.121E+01 0.149E+01 0.315E+02   -.723E-02 0.730E-01 -.467E+00   0.225E-03 0.336E-04 -.125E-02
   -.509E+01 -.716E+01 -.496E+02   0.496E+01 0.716E+01 0.498E+02   0.127E+00 0.160E-02 -.217E+00   -.423E-04 0.600E-03 -.171E-03
   -.120E+01 0.155E+01 0.311E+02   0.119E+01 -.147E+01 -.315E+02   0.653E-02 -.725E-01 0.468E+00   -.219E-03 -.323E-04 0.125E-02
   0.120E+01 0.477E+01 0.685E+02   -.118E+01 -.472E+01 -.686E+02   -.184E-01 -.499E-01 0.598E-01   0.325E-03 -.574E-03 -.951E-03
   0.509E+01 0.718E+01 0.495E+02   -.496E+01 -.718E+01 -.498E+02   -.127E+00 -.223E-02 0.216E+00   0.667E-04 -.589E-03 0.294E-03
   -.906E+01 -.534E+01 -.588E+02   0.882E+01 0.521E+01 0.591E+02   0.240E+00 0.127E+00 -.331E+00   0.242E-03 0.123E-03 0.828E-03
   0.763E+00 -.113E+01 -.494E+02   -.745E+00 0.112E+01 0.493E+02   -.205E-01 0.510E-02 0.309E-01   0.512E-03 0.692E-03 -.651E-04
   0.151E+01 0.381E+00 -.432E+02   -.151E+01 -.503E+00 0.434E+02   -.752E-02 0.127E+00 -.171E+00   0.266E-04 -.944E-04 -.142E-02
   -.155E+01 -.359E+00 0.432E+02   0.154E+01 0.482E+00 -.434E+02   0.859E-02 -.127E+00 0.171E+00   -.575E-05 0.825E-04 0.130E-02
   -.752E+00 0.113E+01 0.494E+02   0.734E+00 -.113E+01 -.494E+02   0.204E-01 -.505E-02 -.311E-01   -.496E-03 -.674E-03 0.226E-03
   0.909E+01 0.536E+01 0.588E+02   -.885E+01 -.523E+01 -.591E+02   -.240E+00 -.128E+00 0.332E+00   -.257E-03 -.143E-03 -.946E-03
   0.787E+01 0.397E+02 0.276E+00   -.875E+01 -.391E+02 -.202E+00   0.878E+00 -.585E+00 -.831E-01   0.450E-03 -.828E-04 -.199E-03
   0.912E+01 0.408E+02 -.670E+01   -.102E+02 -.400E+02 0.654E+01   0.107E+01 -.839E+00 0.160E+00   -.407E-03 -.422E-03 -.472E-03
   0.106E+02 0.401E+02 0.928E+01   -.116E+02 -.395E+02 -.919E+01   0.110E+01 -.625E+00 -.831E-01   0.322E-03 0.191E-03 -.696E-03
   -.105E+02 -.401E+02 -.927E+01   0.116E+02 0.395E+02 0.919E+01   -.110E+01 0.625E+00 0.820E-01   -.272E-03 -.240E-03 0.650E-03
   -.912E+01 -.408E+02 0.672E+01   0.102E+02 0.400E+02 -.655E+01   -.107E+01 0.839E+00 -.162E+00   0.402E-03 0.381E-03 0.537E-03
   -.786E+01 -.397E+02 -.284E+00   0.874E+01 0.392E+02 0.209E+00   -.878E+00 0.586E+00 0.849E-01   -.450E-03 0.236E-04 0.239E-03
   -.375E+02 -.104E+02 -.547E+01   0.375E+02 0.915E+01 0.534E+01   -.160E-01 0.130E+01 0.135E+00   0.642E-07 -.170E-03 0.375E-03
   -.393E+02 -.116E+02 -.784E+01   0.391E+02 0.103E+02 0.767E+01   0.176E+00 0.138E+01 0.169E+00   -.358E-03 0.131E-03 0.367E-03
   -.414E+02 -.134E+02 0.804E+01   0.413E+02 0.122E+02 -.797E+01   0.692E-01 0.119E+01 -.716E-01   0.166E-03 -.856E-04 -.186E-02
   0.414E+02 0.133E+02 -.804E+01   -.413E+02 -.122E+02 0.797E+01   -.672E-01 -.119E+01 0.697E-01   -.985E-04 0.110E-03 0.179E-02
   0.393E+02 0.116E+02 0.785E+01   -.391E+02 -.102E+02 -.768E+01   -.176E+00 -.138E+01 -.169E+00   0.365E-03 -.114E-03 -.330E-03
   0.375E+02 0.104E+02 0.546E+01   -.375E+02 -.914E+01 -.533E+01   0.174E-01 -.130E+01 -.136E+00   0.340E-04 0.166E-03 -.345E-03
   0.298E+02 -.298E+02 -.369E+01   -.287E+02 0.304E+02 0.358E+01   -.115E+01 -.607E+00 0.106E+00   0.772E-04 -.109E-03 0.114E-02
   0.303E+02 -.277E+02 -.760E+01   -.290E+02 0.282E+02 0.746E+01   -.130E+01 -.541E+00 0.138E+00   0.321E-03 -.104E-03 0.124E-02
   0.314E+02 -.295E+02 0.963E+01   -.303E+02 0.299E+02 -.950E+01   -.103E+01 -.480E+00 -.124E+00   0.122E-03 -.510E-04 -.107E-03
   -.314E+02 0.295E+02 -.962E+01   0.303E+02 -.299E+02 0.950E+01   0.103E+01 0.481E+00 0.125E+00   -.162E-03 0.802E-04 0.331E-04
   -.303E+02 0.277E+02 0.762E+01   0.290E+02 -.282E+02 -.748E+01   0.130E+01 0.543E+00 -.140E+00   -.351E-03 0.128E-03 -.120E-02
   -.298E+02 0.298E+02 0.367E+01   0.287E+02 -.304E+02 -.356E+01   0.115E+01 0.607E+00 -.106E+00   -.150E-03 0.131E-03 -.113E-02
   -.184E+01 -.168E+00 0.722E+02   0.213E+01 0.199E+00 -.800E+02   -.287E+00 -.316E-01 0.784E+01   -.342E-04 0.130E-04 0.209E-03
   0.361E+00 0.245E-01 -.706E+02   -.392E+00 -.238E-01 0.785E+02   0.281E-01 -.108E-02 -.789E+01   -.394E-04 0.209E-04 -.124E-03
   0.219E+02 0.113E+01 -.648E+02   -.251E+02 -.139E+01 0.719E+02   0.321E+01 0.266E+00 -.710E+01   -.407E-04 -.110E-05 0.314E-04
   -.219E+02 -.112E+01 0.648E+02   0.251E+02 0.139E+01 -.719E+02   -.320E+01 -.265E+00 0.710E+01   0.297E-04 -.306E-07 0.138E-05
   -.357E+00 -.255E-01 0.706E+02   0.388E+00 0.249E-01 -.785E+02   -.274E-01 0.826E-03 0.789E+01   0.364E-04 -.208E-04 0.125E-03
   0.185E+01 0.164E+00 -.722E+02   -.214E+01 -.195E+00 0.800E+02   0.289E+00 0.312E-01 -.784E+01   0.333E-04 -.117E-04 -.238E-03
 -----------------------------------------------------------------------------------------------
   0.453E-01 -.105E-01 0.242E-01   0.294E-12 -.595E-13 0.554E-12   -.437E-01 0.104E-01 -.255E-01   0.170E-04 -.407E-04 0.932E-04
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      2.80551      0.68353      0.50956        -0.006369      0.001387     -0.001412
      2.93527      0.74208      7.36809        -0.003026     -0.003655      0.001678
      2.79211      0.65575     14.33511         0.002704     -0.001605      0.001977
      1.98533      7.61670      6.39951        -0.002699      0.001303     -0.001594
      1.84217      7.53031     13.36645         0.003494      0.003585     -0.001600
      1.97225      7.58894     20.22485         0.006418     -0.001237      0.001585
      7.49251      2.16648      0.45155         0.000071      0.002505      0.000081
      7.43601      2.19108      7.36072        -0.001817      0.005756      0.000713
      7.53832      2.14064     14.30423        -0.003116     -0.004977     -0.002524
     -2.76072      6.13175      6.43029         0.003036      0.005568      0.003016
     -2.65856      6.08135     13.37388         0.002155     -0.006080     -0.001207
     -2.71494      6.10598     20.28303        -0.000387     -0.002499     -0.000359
      3.95553      5.39380      0.44360         0.003640      0.005239      0.007695
      3.95188      5.34229      7.35340         0.005312     -0.000826     -0.000596
      3.94775      5.44659     14.29204        -0.000504      0.001310      0.000893
      0.82979      2.82581      6.44248         0.000352     -0.001522     -0.000653
      0.82560      2.93017     13.38122        -0.005168      0.000590      0.000278
      0.82202      2.87857     20.29096        -0.003448     -0.005184     -0.007189
      1.84918      7.54210      3.89796         0.002532      0.001513     -0.003793
      1.95382      7.60087     10.86829        -0.006351     -0.000524      0.003015
      1.84729      7.54141     17.72372        -0.003734      0.000355     -0.000450
      2.93010      0.73085      3.01071         0.004113     -0.000295      0.000096
      2.82370      0.67155      9.86626         0.005953      0.000759     -0.002624
      2.92850      0.73043     16.83670        -0.003104     -0.001649      0.003899
     -2.69485      6.13103      3.93094         0.001290     -0.004401      0.002127
     -2.80238      6.18554     10.87764        -0.002063      0.007248     -0.002815
     -2.78937      6.18928     17.78000         0.000751     -0.000077     -0.002770
      7.56684      2.08323      2.95457        -0.000909      0.000171      0.003369
      7.57977      2.08694      9.85696         0.001893     -0.007354      0.002960
      7.47257      2.14134     16.80353        -0.001444      0.004212     -0.001278
      0.83073      2.88215      3.94161        -0.002720     -0.003563      0.006378
      0.83315      2.73949     10.88687         0.000042     -0.000629      0.002164
      0.83829      2.77260     17.78795        -0.000135     -0.002620      0.009973
      3.93934      5.49976      2.94666         0.000010      0.002310     -0.010035
      3.94431      5.53280      9.84775         0.000038      0.000903     -0.001872
      3.94686      5.39017     16.79291         0.002600      0.003507     -0.006520
     -0.85380      4.03456      1.74194         0.003087     -0.000622     -0.003586
     -0.83968      4.02493      8.63834        -0.000483      0.000523     -0.001464
     -0.84832      4.03694     15.57758         0.002274     -0.001229      0.008027
      5.62595      4.23549      5.15691        -0.003247      0.000789     -0.007813
      5.61719      4.24747     12.09626         0.000200     -0.000678      0.001204
      5.63137      4.23789     18.99262        -0.003638      0.000646      0.003627
      1.70723      5.51023      1.69430        -0.002613      0.002448      0.000026
      1.71193      5.54113      8.60907        -0.000044     -0.001816     -0.002256
      1.70823      5.50932     15.53991        -0.003656     -0.003161     -0.006235
      3.06932      2.76309      5.19462         0.003379      0.003113      0.006408
      3.06556      2.73140     12.12554        -0.000020      0.001631      0.002012
      3.07040      2.76234     19.04027         0.002873     -0.002547      0.000365
     -0.87754      6.98757      1.73793        -0.003143     -0.002684      0.008557
     -0.87271      6.98750      8.62264        -0.000473     -0.002281      0.003042
     -0.85746      6.99446     15.56809        -0.002298     -0.001688     -0.002361
      5.63496      1.27799      5.16652         0.001627      0.001813      0.002237
      5.65023      1.28496     12.11193         0.000382      0.002551     -0.003449
      5.65531      1.28490     18.99655         0.003189      0.002831     -0.008716
      5.02692      1.01496      1.66398         0.001342      0.000819      0.007979
      5.03702      1.01765      8.70010         0.004304      0.002277      0.003661
      5.01148      1.03942     15.48648        -0.006127     -0.000546     -0.004816
     -0.23396      7.23298      5.24798         0.006184      0.000755      0.004695
     -0.25956      7.25488     12.03447        -0.004803     -0.002582     -0.004186
     -0.24935      7.25757     19.07067        -0.001252     -0.000557     -0.007851
      6.14673      3.80789      1.78602        -0.007217     -0.005864     -0.003326
      6.15309      3.84575      8.73189         0.002203     -0.003484     -0.003488
      6.14524      3.84358     15.53489        -0.002619     -0.000404      0.006623
     -1.36763      4.42877      5.19968         0.002175      0.001094     -0.006556
     -1.37563      4.42674     12.00264        -0.001628      0.003252      0.003380
     -1.36919      4.46464     18.94850         0.006840      0.006118      0.003191
      3.17549      3.41045      1.75954        -0.006472     -0.007352     -0.002367
      3.14348      3.41177      8.72557        -0.000175      0.000026     -0.000428
      3.15303      3.39104     15.51636        -0.000704     -0.002282     -0.003017
      1.62454      4.88134      5.21816         0.000348      0.002422      0.002937
      1.63385      4.86067     12.00896         0.000298     -0.000644      0.000282
      1.60196      4.86196     18.97501         0.006357      0.007371      0.002715
      0.05043      0.00422      1.60386         0.005419     -0.003923      0.002068
      0.00531      0.00195      8.26602        -0.001692     -0.001912      0.000895
     -4.79196      8.26911     15.79685        -0.002489     -0.000552     -0.001430
      0.01739      0.00325      4.93775         0.002462      0.000623      0.001354
     -4.78001      8.27048     12.46863         0.001375      0.001898     -0.000406
     -0.04925     -0.00426     19.13076        -0.005269      0.003952     -0.001952
      1.20441      2.13570      1.78030         0.001190      0.005081      0.003018
      1.18771      2.04305      8.65444         0.001456     -0.000754      0.001260
      1.18374      2.07214     15.55295         0.003662      0.000882     -0.003522
      3.59377      6.20030      5.18162        -0.003765     -0.000814      0.003666
      3.58978      6.22937     12.08012        -0.001743      0.000590     -0.001261
      3.57315      6.13641     18.95417        -0.001369     -0.005125     -0.002936
      7.18602     -0.00852      1.72028        -0.000450      0.001020     -0.005466
      7.19604      0.00099      8.64019         0.002973     -0.001005     -0.002126
      7.14160      0.00365     15.53208        -0.001640      0.000897      0.001783
      2.41209     -0.00364      5.20243         0.001150     -0.000895     -0.001935
     -2.41864      8.27147     12.09444        -0.002804      0.000949      0.001833
      2.36744      0.00854     19.01437         0.000418     -0.001072      0.005636
     -3.56008      6.15256      1.76310        -0.000671      0.000146      0.003205
      5.95485      6.22455      8.64675         0.002173     -0.001088      0.001499
     -3.58207      6.20600     15.54059         0.004002      0.001796     -0.003448
     -1.19251      2.06642      5.19397        -0.004181     -0.001852      0.003379
     -1.17739      2.04789     12.08780        -0.002236      0.001126     -0.001352
     -1.21457      2.12003     18.97144         0.000691     -0.000042     -0.003392
     -0.01207      5.49155      6.92672        -0.000216      0.004580      0.001751
     -0.00871      5.50385     13.81173        -0.000270     -0.001598      0.000248
     -0.02599      5.49529      0.00897        -0.001606      0.001320      0.001353
      4.78624      2.76863      6.92280         0.000275      0.001634     -0.000273
      4.78964      2.78091     13.80782         0.000136     -0.004797     -0.001544
      4.80358      2.77716     20.72559         0.001436     -0.001424     -0.001178
      4.75352      2.70885      3.47313        -0.001335     -0.003897      0.000860
      4.76944      2.74272     10.40389        -0.002138     -0.002290      0.000979
      4.76308      2.73629     17.27541        -0.002510      0.004284     -0.003744
      0.01443      5.53612      3.45912         0.002438     -0.004482      0.003436
      0.00797      5.52976     10.33065         0.002287      0.002384     -0.000783
      0.02402      5.56369     17.26142         0.001559      0.003865     -0.000758
      3.66659      0.24729      1.72823         0.001390      0.001374     -0.009595
      3.67826      0.24927      8.63891        -0.003443     -0.002466     -0.004491
      3.66333      0.25068     15.55450         0.007629      0.000565      0.000806
      1.11416      8.02177      5.18010        -0.006058     -0.000274     -0.001163
      1.09923      8.02319     12.09562         0.003457      0.002076      0.005080
      1.11102      8.02515     19.00624        -0.001547     -0.001630      0.009991
      7.50835      3.04180      1.73404         0.002134     -0.001432      0.006727
      7.49981      3.05795      8.64739         0.000243     -0.000571      0.003376
      7.49890      3.06365     15.55382         0.000026      0.000231      0.002792
     -2.72128      5.20876      5.18070         0.001313     -0.000737     -0.003911
     -2.72235      5.21448     12.08719        -0.000324      0.001401     -0.003247
     -2.73084      5.23070     19.00051        -0.000330      0.001439     -0.006674
      3.16115      4.97285      1.71001        -0.000090      0.003464     -0.001819
      3.15485      4.97135      8.63356        -0.002966     -0.001629      0.001191
      3.15283      4.95298     15.53235        -0.003068     -0.005950      0.000902
      1.62470      3.31941      5.20218         0.003563      0.005374     -0.001280
      1.62259      3.30107     12.10102         0.003278      0.002693     -0.001111
      1.61641      3.29956     19.02460         0.000071     -0.003025      0.000636
      0.05401      0.00737      3.95839         0.000024     -0.000378     -0.000129
     -4.78372      8.27048     13.44674        -0.002719     -0.000338     -0.000436
      9.10374     -0.03721     20.02309        -0.001713      0.000715      0.000552
      0.44806      0.03701      0.71084         0.001767     -0.000610     -0.000799
      0.00893      0.00197      7.28793         0.002794      0.000280     -0.000080
     -4.82877      8.26504     16.77621        -0.000015      0.000339      0.000310
 -----------------------------------------------------------------------------------
    total drift:                                0.001616     -0.000168     -0.001204


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -934.63253729 eV

  energy  without entropy=     -934.63253729  energy(sigma->0) =     -934.63253729
 
 d Force = 0.1318352E-03[ 0.784E-04, 0.185E-03]  d Energy = 0.1426624E-03-0.108E-04
 d Force =-0.1288796E+00[-0.129E+00,-0.129E+00]  d Ewald  =-0.1288755E+00-0.412E-05


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.04: real time    0.04


--------------------------------------------------------------------------------------------------------


 stress matrix after NEB project (eV)
    -46.87462      0.55146     -0.04800
      0.55146    -43.87045     -0.23803
     -0.04800     -0.23803    -45.84984
  FORCES: max atom, RMS     0.010312    0.005647
  FORCE total and by dimension    0.064879    0.010035
  Stress total and by dimension   78.897279   46.874617
 Conjugate gradient step on ions:
 trial-energy change:   -0.000143  1 .order   -0.000132   -0.000185   -0.000078
  (g-gl).g = 0.205E-03      g.g   = 0.174E-03  gl.gl    = 0.214E-03
 g(Force)  = 0.174E-03   g(Stress)= 0.000E+00 ortho     = 0.272E-05
 gamma     =   0.95640
 trial     =   1.04821
 opt step  =   1.46383  (harmonic =   1.81644) maximal distance =0.00140680
 next E    =  -934.632554   (d E  =  -0.00016)


--------------------------------------------------------------------------------------------------------


    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   :      61327.23 KBytes
  max/ min on nodes  :       5747.49       4789.03

    ORTHCH:  cpu time    0.24: real time    0.25
     LOOP+:  cpu time   10.58: real time   10.63


----------------------------------------- Iteration   93(   1)  ---------------------------------------


    POTLOK:  cpu time    0.03: real time    0.03
    SETDIJ:  cpu time    0.01: real time    0.01
     EDDAV:  cpu time    1.84: 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  :  4392
 total energy-change (2. order) : 0.2965939E-04  (-0.2431737E-02)
 number of electron     863.9999969 magnetization 
 augmentation part      122.8604838 magnetization 

 Broyden mixing:
  rms(total) = 0.34875E-02    rms(broyden)= 0.34733E-02
  rms(prec ) = 0.35549E-02
  weight for this iteration     100.00

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      3158.96111844
  Ewald energy   TEWEN  =    -49543.55186387
  -Hartree energ DENC   =    -17288.17715089
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      3631.58413021
  PAW double counting   =    101750.21109481  -101746.46535660
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -8039.88076361
  atomic energy  EATOM  =     67142.68628395
  ---------------------------------------------------
  free energy    TOTEN  =      -934.63250756 eV

  energy without entropy =     -934.63250756  energy(sigma->0) =     -934.63250756


--------------------------------------------------------------------------------------------------------




----------------------------------------- Iteration   93(   2)  ---------------------------------------


    POTLOK:  cpu time    0.03: real time    0.03
    SETDIJ:  cpu time    0.01: real time    0.01
    EDDIAG:  cpu time    0.34: real time    0.34
  RMM-DIIS:  cpu time    0.73: real time    0.73
    ORTHCH:  cpu time    0.12: real time    0.12
       DOS:  cpu time    0.00: real time    0.00
    CHARGE:  cpu time    0.04: real time    0.05
    MIXING:  cpu time    0.00: real time    0.00
    --------------------------------------------
      LOOP:  cpu time    1.27: real time    1.28

 eigenvalue-minimisations  :  4180
 total energy-change (2. order) :-0.5993100E-04  (-0.6849666E-04)
 number of electron     863.9999969 magnetization 
 augmentation part      122.8604492 magnetization 

 Broyden mixing:
  rms(total) = 0.13326E-02    rms(broyden)= 0.13278E-02
  rms(prec ) = 0.14005E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.9985
  0.9985

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      3158.96111844
  Ewald energy   TEWEN  =    -49543.55186387
  -Hartree energ DENC   =    -17288.19384558
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      3631.58523835
  PAW double counting   =    101751.87992991  -101748.13430058
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -8039.86512811
  atomic energy  EATOM  =     67142.68628395
  ---------------------------------------------------
  free energy    TOTEN  =      -934.63256749 eV

  energy without entropy =     -934.63256749  energy(sigma->0) =     -934.63256749


--------------------------------------------------------------------------------------------------------




----------------------------------------- Iteration   93(   3)  ---------------------------------------


    POTLOK:  cpu time    0.03: real time    0.03
    SETDIJ:  cpu time    0.01: real time    0.01
    EDDIAG:  cpu time    0.34: real time    0.34
  RMM-DIIS:  cpu time    0.88: real time    0.88
    ORTHCH:  cpu time    0.12: real time    0.12
       DOS:  cpu time    0.00: real time    0.00
    CHARGE:  cpu time    0.04: real time    0.04
    MIXING:  cpu time    0.00: real time    0.00
    --------------------------------------------
      LOOP:  cpu time    1.43: real time    1.43

 eigenvalue-minimisations  :  5038
 total energy-change (2. order) : 0.4909336E-05  (-0.2385176E-05)
 number of electron     863.9999969 magnetization 
 augmentation part      122.8604740 magnetization 

 Broyden mixing:
  rms(total) = 0.82748E-03    rms(broyden)= 0.82677E-03
  rms(prec ) = 0.87551E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.6625
  1.0562  2.2688

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      3158.96111844
  Ewald energy   TEWEN  =    -49543.55186387
  -Hartree energ DENC   =    -17288.19597454
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      3631.58528384
  PAW double counting   =    101752.24062273  -101748.49528743
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -8039.86274569
  atomic energy  EATOM  =     67142.68628395
  ---------------------------------------------------
  free energy    TOTEN  =      -934.63256258 eV

  energy without entropy =     -934.63256258  energy(sigma->0) =     -934.63256258


--------------------------------------------------------------------------------------------------------




----------------------------------------- Iteration   93(   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    0.71: real time    0.71
    ORTHCH:  cpu time    0.12: real time    0.12
       DOS:  cpu time    0.00: real time    0.00
    CHARGE:  cpu time    0.04: real time    0.04
    MIXING:  cpu time    0.00: real time    0.00
    --------------------------------------------
      LOOP:  cpu time    1.25: real time    1.26

 eigenvalue-minimisations  :  3964
 total energy-change (2. order) : 0.1069915E-05  (-0.1121220E-05)
 number of electron     863.9999969 magnetization 
 augmentation part      122.8605251 magnetization 

 Broyden mixing:
  rms(total) = 0.25634E-03    rms(broyden)= 0.25601E-03
  rms(prec ) = 0.27302E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.3421
  2.2838  0.9800  0.7626

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      3158.96111844
  Ewald energy   TEWEN  =    -49543.55186387
  -Hartree energ DENC   =    -17288.19752064
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      3631.58525296
  PAW double counting   =    101752.76864793  -101749.02380142
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -8039.86067886
  atomic energy  EATOM  =     67142.68628395
  ---------------------------------------------------
  free energy    TOTEN  =      -934.63256151 eV

  energy without entropy =     -934.63256151  energy(sigma->0) =     -934.63256151


--------------------------------------------------------------------------------------------------------




----------------------------------------- Iteration   93(   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    0.96: real time    0.96

 eigenvalue-minimisations  :  2452
 total energy-change (2. order) : 0.2557063E-06  (-0.2047184E-07)
 number of electron     863.9999969 magnetization 
 augmentation part      122.8605251 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      3158.96111844
  Ewald energy   TEWEN  =    -49543.55186387
  -Hartree energ DENC   =    -17288.19850380
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      3631.58532146
  PAW double counting   =    101752.81899422  -101749.07419526
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -8039.85971640
  atomic energy  EATOM  =     67142.68628395
  ---------------------------------------------------
  free energy    TOTEN  =      -934.63256126 eV

  energy without entropy =     -934.63256126  energy(sigma->0) =     -934.63256126


--------------------------------------------------------------------------------------------------------




 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 -71.5079       2 -71.4697       3 -71.4816       4 -71.4816       5 -71.4698
       6 -71.5082       7 -71.5068       8 -71.4616       9 -71.4936      10 -71.4937
      11 -71.4618      12 -71.5070      13 -71.4989      14 -71.4613      15 -71.5076
      16 -71.5076      17 -71.4614      18 -71.4992      19 -71.4737      20 -71.4949
      21 -71.5033      22 -71.5032      23 -71.4947      24 -71.4736      25 -71.4903
      26 -71.4886      27 -71.5306      28 -71.5302      29 -71.4885      30 -71.4902
      31 -71.5023      32 -71.4839      33 -71.5130      34 -71.5130      35 -71.4838
      36 -71.5023      37 -71.7482      38 -71.7329      39 -71.6947      40 -71.6944
      41 -71.7326      42 -71.7482      43 -71.7348      44 -71.7300      45 -71.7072
      46 -71.7069      47 -71.7298      48 -71.7346      49 -71.7079      50 -71.7336
      51 -71.7078      52 -71.7075      53 -71.7334      54 -71.7077      55 -71.6942
      56 -71.6992      57 -71.6972      58 -71.6977      59 -71.6991      60 -71.6942
      61 -71.7499      62 -71.6932      63 -71.6935      64 -71.6936      65 -71.6934
      66 -71.7502      67 -71.7351      68 -71.6925      69 -71.6939      70 -71.6940
      71 -71.6925      72 -71.7354      73 -71.3094      74 -71.0905      75 -71.1488
      76 -71.1489      77 -71.0905      78 -71.3098      79 -44.6570      80 -44.5925
      81 -44.6184      82 -44.6184      83 -44.5926      84 -44.6573      85 -44.7012
      86 -44.6008      87 -44.6129      88 -44.6128      89 -44.6009      90 -44.7016
      91 -44.6214      92 -44.5897      93 -44.6294      94 -44.6294      95 -44.5896
      96 -44.6215      97 -44.7954      98 -44.9529      99 -44.8765     100 -44.9527
     101 -44.7950     102 -44.8764     103 -44.8302     104 -44.8670     105 -44.9022
     106 -44.9024     107 -44.8671     108 -44.8305     109 -86.5545     110 -86.5448
     111 -86.5375     112 -86.5376     113 -86.5448     114 -86.5545     115 -86.5782
     116 -86.5411     117 -86.5374     118 -86.5374     119 -86.5411     120 -86.5785
     121 -86.5661     122 -86.5399     123 -86.5455     124 -86.5455     125 -86.5400
     126 -86.5662     127 -35.7962     128 -35.7680     129 -36.1954     130 -36.1948
     131 -35.7684     132 -35.7963
 
 
 
 E-fermi :   2.0534     XC(G=0): -10.0062     alpha+bet :-11.5698


 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -36.0596      2.00000
      2     -36.0594      2.00000
      3     -36.0170      2.00000
      4     -36.0168      2.00000
      5     -35.9914      2.00000
      6     -35.9913      2.00000
      7     -35.9883      2.00000
      8     -35.9882      2.00000
      9     -35.9490      2.00000
     10     -35.9487      2.00000
     11     -35.9176      2.00000
     12     -35.9172      2.00000
     13     -35.8207      2.00000
     14     -35.8203      2.00000
     15     -35.7852      2.00000
     16     -35.7850      2.00000
     17     -35.7523      2.00000
     18     -35.7522      2.00000
     19     -35.7509      2.00000
     20     -35.7508      2.00000
     21     -35.7415      2.00000
     22     -35.7414      2.00000
     23     -35.7374      2.00000
     24     -35.7374      2.00000
     25     -35.7243      2.00000
     26     -35.7234      2.00000
     27     -35.7162      2.00000
     28     -35.7160      2.00000
     29     -35.7133      2.00000
     30     -35.7123      2.00000
     31     -18.3190      2.00000
     32     -18.2984      2.00000
     33     -18.2951      2.00000
     34     -18.2841      2.00000
     35     -18.2706      2.00000
     36     -18.2581      2.00000
     37     -18.2549      2.00000
     38     -18.2473      2.00000
     39     -18.2468      2.00000
     40     -18.2239      2.00000
     41     -18.2206      2.00000
     42     -18.1694      2.00000
     43     -18.1671      2.00000
     44     -18.1578      2.00000
     45     -18.1513      2.00000
     46     -18.1512      2.00000
     47     -18.0727      2.00000
     48     -18.0639      2.00000
     49     -17.5637      2.00000
     50     -17.4507      2.00000
     51     -17.4438      2.00000
     52     -17.3007      2.00000
     53     -17.2933      2.00000
     54     -17.2746      2.00000
     55     -17.2439      2.00000
     56     -17.2412      2.00000
     57     -17.2340      2.00000
     58     -17.2339      2.00000
     59     -17.2299      2.00000
     60     -17.2287      2.00000
     61     -17.2107      2.00000
     62     -17.1836      2.00000
     63     -17.1831      2.00000
     64     -17.1808      2.00000
     65     -17.1790      2.00000
     66     -17.1752      2.00000
     67     -17.1602      2.00000
     68     -17.1482      2.00000
     69     -17.1327      2.00000
     70     -17.1135      2.00000
     71     -17.1078      2.00000
     72     -17.1024      2.00000
     73     -17.0882      2.00000
     74     -17.0838      2.00000
     75     -17.0818      2.00000
     76     -17.0806      2.00000
     77     -17.0774      2.00000
     78     -17.0720      2.00000
     79     -17.0705      2.00000
     80     -17.0552      2.00000
     81     -17.0517      2.00000
     82     -17.0466      2.00000
     83     -17.0442      2.00000
     84     -17.0379      2.00000
     85     -17.0355      2.00000
     86     -17.0286      2.00000
     87     -17.0272      2.00000
     88     -17.0038      2.00000
     89     -16.9917      2.00000
     90     -16.9623      2.00000
     91     -16.9608      2.00000
     92     -16.9513      2.00000
     93     -16.9344      2.00000
     94     -16.9275      2.00000
     95     -16.9226      2.00000
     96     -16.9200      2.00000
     97     -16.9106      2.00000
     98     -16.8971      2.00000
     99     -16.8937      2.00000
    100     -16.8895      2.00000
    101     -16.8865      2.00000
    102     -16.8833      2.00000
    103     -16.8801      2.00000
    104     -16.8767      2.00000
    105     -16.8739      2.00000
    106     -16.8674      2.00000
    107     -16.8639      2.00000
    108     -16.8627      2.00000
    109     -16.8579      2.00000
    110     -16.8520      2.00000
    111     -16.8510      2.00000
    112     -16.8470      2.00000
    113     -16.8440      2.00000
    114     -16.8423      2.00000
    115     -16.8367      2.00000
    116     -16.8044      2.00000
    117     -16.8041      2.00000
    118     -16.7920      2.00000
    119     -16.7832      2.00000
    120     -16.7771      2.00000
    121     -16.7726      2.00000
    122     -16.7365      2.00000
    123     -16.7310      2.00000
    124     -16.6995      2.00000
    125     -16.6968      2.00000
    126     -16.6953      2.00000
    127     -16.6882      2.00000
    128     -16.6846      2.00000
    129     -16.6837      2.00000
    130     -16.6761      2.00000
    131     -16.6456      2.00000
    132     -16.6444      2.00000
    133     -16.6388      2.00000
    134     -16.6309      2.00000
    135     -16.6145      2.00000
    136     -16.6134      2.00000
    137     -16.5980      2.00000
    138     -16.5939      2.00000
    139     -15.5857      2.00000
    140     -15.4425      2.00000
    141     -15.4424      2.00000
    142     -15.4336      2.00000
    143     -15.4237      2.00000
    144     -15.3882      2.00000
    145     -15.3811      2.00000
    146     -15.3805      2.00000
    147     -15.3713      2.00000
    148     -15.3571      2.00000
    149     -15.3524      2.00000
    150     -15.3468      2.00000
    151     -15.3239      2.00000
    152     -15.3186      2.00000
    153     -15.3140      2.00000
    154     -15.3066      2.00000
    155     -15.2502      2.00000
    156     -15.2448      2.00000
    157     -15.2383      2.00000
    158     -15.2358      2.00000
    159     -15.2282      2.00000
    160     -15.2251      2.00000
    161     -15.2183      2.00000
    162     -15.2040      2.00000
    163     -15.2035      2.00000
    164     -15.1926      2.00000
    165     -15.1897      2.00000
    166     -15.1882      2.00000
    167     -15.1810      2.00000
    168     -15.1784      2.00000
    169     -15.1721      2.00000
    170     -15.1691      2.00000
    171     -15.1683      2.00000
    172     -15.1624      2.00000
    173     -15.1448      2.00000
    174     -15.1415      2.00000
    175     -15.1096      2.00000
    176     -15.1008      2.00000
    177     -15.0924      2.00000
    178     -15.0877      2.00000
    179     -15.0843      2.00000
    180     -15.0834      2.00000
    181     -15.0806      2.00000
    182     -15.0576      2.00000
    183     -15.0563      2.00000
    184     -15.0427      2.00000
    185     -15.0407      2.00000
    186     -15.0362      2.00000
    187     -15.0340      2.00000
    188     -15.0151      2.00000
    189     -15.0113      2.00000
    190     -14.9619      2.00000
    191     -14.9513      2.00000
    192     -14.9497      2.00000
    193     -14.9326      2.00000
    194     -14.7984      2.00000
    195     -14.7433      2.00000
    196     -14.7189      2.00000
    197     -14.6552      2.00000
    198     -14.6420      2.00000
    199      -5.3271      2.00000
    200      -5.1833      2.00000
    201      -5.1755      2.00000
    202      -5.0004      2.00000
    203      -4.9965      2.00000
    204      -4.9339      2.00000
    205      -4.9248      2.00000
    206      -4.9141      2.00000
    207      -4.9064      2.00000
    208      -4.9053      2.00000
    209      -4.8944      2.00000
    210      -4.8526      2.00000
    211      -4.8449      2.00000
    212      -4.8264      2.00000
    213      -4.8218      2.00000
    214      -4.8206      2.00000
    215      -4.8173      2.00000
    216      -4.8151      2.00000
    217      -3.2835      2.00000
    218      -3.1322      2.00000
    219      -3.0799      2.00000
    220      -3.0734      2.00000
    221      -3.0354      2.00000
    222      -3.0211      2.00000
    223      -3.0191      2.00000
    224      -3.0179      2.00000
    225      -3.0012      2.00000
    226      -2.9943      2.00000
    227      -2.9940      2.00000
    228      -2.9777      2.00000
    229      -2.9775      2.00000
    230      -2.9729      2.00000
    231      -2.9642      2.00000
    232      -2.9329      2.00000
    233      -2.9290      2.00000
    234      -2.9273      2.00000
    235      -2.8660      2.00000
    236      -2.8424      2.00000
    237      -2.8165      2.00000
    238      -2.7794      2.00000
    239      -2.7739      2.00000
    240      -2.7530      2.00000
    241      -2.7487      2.00000
    242      -2.7190      2.00000
    243      -2.6898      2.00000
    244      -2.6599      2.00000
    245      -2.6507      2.00000
    246      -2.6413      2.00000
    247      -2.6398      2.00000
    248      -2.6334      2.00000
    249      -2.6043      2.00000
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    251      -2.5735      2.00000
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    478       9.2446      0.00000
    479       9.2614      0.00000
    480       9.2814      0.00000
    481       9.3055      0.00000
    482       9.3230      0.00000
    483       9.3257      0.00000
    484       9.3451      0.00000
    485       9.3538      0.00000
    486       9.3541      0.00000
    487       9.3664      0.00000
    488       9.3750      0.00000
    489       9.3894      0.00000
    490       9.4060      0.00000
    491       9.4106      0.00000
    492       9.4155      0.00000
    493       9.4350      0.00000
    494       9.4370      0.00000
    495       9.4439      0.00000
    496       9.4463      0.00000
    497       9.4579      0.00000
    498       9.4648      0.00000
    499       9.4769      0.00000
    500       9.4862      0.00000
    501       9.4937      0.00000
    502       9.5019      0.00000
    503       9.5173      0.00000
    504       9.5490      0.00000
    505       9.5563      0.00000
    506       9.5788      0.00000
    507       9.5845      0.00000
    508       9.6126      0.00000
    509       9.6425      0.00000
    510       9.6512      0.00000
    511       9.6732      0.00000
    512       9.6913      0.00000
    513       9.7082      0.00000
    514       9.7150      0.00000
    515       9.7339      0.00000
    516       9.7505      0.00000
    517       9.7638      0.00000
    518       9.7840      0.00000
    519       9.8064      0.00000
    520       9.8356      0.00000
    521       9.8414      0.00000
    522       9.8676      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
 12.376 -15.074   0.024  -0.065  -0.044  -0.030   0.081   0.055
-15.074  18.381  -0.030   0.082   0.056   0.038  -0.104  -0.070
  0.024  -0.030  -8.567   0.025   0.020  10.309  -0.034  -0.027
 -0.065   0.082   0.025  -8.642  -0.054  -0.034  10.409   0.073
 -0.044   0.056   0.020  -0.054  -8.600  -0.027   0.073  10.353
 -0.030   0.038  10.309  -0.034  -0.027 -12.255   0.046   0.037
  0.081  -0.104  -0.034  10.409   0.073   0.046 -12.389  -0.098
  0.055  -0.070  -0.027   0.073  10.353   0.037  -0.098 -12.315
 total augmentation occupancy for first ion, spin component:           1
  2.917   0.521  -0.089   0.245   0.169  -0.038   0.108   0.074
  0.521   0.138  -0.084   0.229   0.157  -0.021   0.060   0.041
 -0.089  -0.084   2.209  -0.037  -0.044   0.262  -0.036  -0.031
  0.245   0.229  -0.037   2.372   0.112  -0.036   0.374   0.081
  0.169   0.157  -0.044   0.112   2.264  -0.031   0.081   0.309
 -0.038  -0.021   0.262  -0.036  -0.031   0.035  -0.011  -0.009
  0.108   0.060  -0.036   0.374   0.081  -0.011   0.069   0.024
  0.074   0.041  -0.031   0.081   0.309  -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    0.44: real time    0.44
    STRESS:  cpu time    1.33: real time    1.34
    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  3158.96112  3158.96112  3158.96112
  Ewald  -16826.34953-16858.33325-15859.33802    16.87549    40.81455   -44.37033
  Hartree  5625.26600  5606.61707  6056.31853     8.45857    23.45544    -7.98118
  E(xc)   -4053.12786 -4053.27040 -4048.54769     0.05981     0.03058    -0.27564
  Local   -2059.97442 -2015.38345 -3379.69027   -24.49432   -64.16191    35.15580
  n-local -2180.15291 -2180.98475 -2195.69159    -0.17574     0.49016     0.88511
  augment  1163.90555  1164.39963  1164.16390     0.00120    -0.05969     1.01102
  Kinetic 15124.60457 15134.14586 15057.98839    -0.18202    -0.82020    15.53269
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total     -46.86749   -43.84818   -45.83563     0.54299    -0.25107    -0.04252
  in kB     -45.83046   -42.87795   -44.82143     0.53097    -0.24551    -0.04158
  external pressure =      -44.51 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
 -----------------------------------------------------------------------------------------------
   0.861E+02 -.125E+01 0.100E+03   -.104E+03 0.110E+02 -.127E+03   0.179E+02 -.976E+01 0.264E+02   0.377E-03 -.621E-03 0.775E-03
   0.849E+02 -.228E+01 0.914E+02   -.101E+03 0.134E+02 -.119E+03   0.158E+02 -.111E+02 0.275E+02   -.165E-03 -.586E-03 0.113E-02
   0.937E+02 0.545E+01 0.112E+03   -.112E+03 0.333E+01 -.138E+03   0.184E+02 -.878E+01 0.267E+02   -.891E-03 -.271E-03 -.910E-03
   -.937E+02 -.544E+01 -.112E+03   0.112E+03 -.334E+01 0.138E+03   -.184E+02 0.878E+01 -.267E+02   0.872E-03 0.246E-03 0.790E-03
   -.849E+02 0.229E+01 -.914E+02   0.101E+03 -.134E+02 0.119E+03   -.158E+02 0.111E+02 -.275E+02   0.937E-04 0.547E-03 -.120E-02
   -.861E+02 0.125E+01 -.100E+03   0.104E+03 -.110E+02 0.127E+03   -.179E+02 0.976E+01 -.264E+02   -.475E-03 0.609E-03 -.812E-03
   -.437E+02 0.732E+02 0.999E+02   0.430E+02 -.921E+02 -.128E+03   0.650E+00 0.190E+02 0.278E+02   -.263E-03 0.316E-03 0.456E-03
   -.402E+02 0.728E+02 0.927E+02   0.384E+02 -.916E+02 -.121E+03   0.180E+01 0.188E+02 0.278E+02   -.162E-03 0.111E-03 0.269E-03
   -.510E+02 0.770E+02 0.112E+03   0.516E+02 -.965E+02 -.139E+03   -.605E+00 0.195E+02 0.271E+02   -.100E-02 0.111E-02 0.730E-04
   0.510E+02 -.770E+02 -.112E+03   -.516E+02 0.965E+02 0.139E+03   0.606E+00 -.195E+02 -.271E+02   0.106E-02 -.109E-02 -.130E-03
   0.402E+02 -.729E+02 -.927E+02   -.384E+02 0.916E+02 0.121E+03   -.180E+01 -.188E+02 -.278E+02   0.227E-03 -.143E-03 -.344E-03
   0.437E+02 -.732E+02 -.999E+02   -.430E+02 0.921E+02 0.128E+03   -.652E+00 -.190E+02 -.278E+02   0.347E-03 -.288E-03 -.340E-03
   -.426E+02 -.773E+02 0.989E+02   0.600E+02 0.864E+02 -.126E+03   -.174E+02 -.905E+01 0.275E+02   0.228E-03 -.316E-03 -.162E-03
   -.438E+02 -.719E+02 0.926E+02   0.612E+02 0.795E+02 -.120E+03   -.174E+02 -.767E+01 0.278E+02   0.110E-03 0.108E-04 0.125E-03
   -.419E+02 -.844E+02 0.112E+03   0.590E+02 0.947E+02 -.139E+03   -.170E+02 -.103E+02 0.270E+02   0.239E-03 -.115E-03 -.856E-03
   0.419E+02 0.844E+02 -.112E+03   -.590E+02 -.947E+02 0.139E+03   0.170E+02 0.103E+02 -.270E+02   -.308E-03 0.131E-03 0.823E-03
   0.438E+02 0.719E+02 -.926E+02   -.612E+02 -.795E+02 0.120E+03   0.174E+02 0.766E+01 -.278E+02   -.175E-03 0.255E-04 -.688E-04
   0.426E+02 0.773E+02 -.990E+02   -.600E+02 -.864E+02 0.126E+03   0.174E+02 0.905E+01 -.275E+02   -.246E-03 0.377E-03 0.173E-03
   -.856E+02 -.182E+01 0.970E+02   0.101E+03 -.881E+01 -.125E+03   -.157E+02 0.106E+02 0.276E+02   -.458E-03 -.504E-03 0.129E-03
   -.103E+03 -.871E+01 0.106E+03   0.121E+03 -.324E+00 -.133E+03   -.179E+02 0.904E+01 0.268E+02   -.977E-03 -.106E-02 -.804E-03
   -.882E+02 -.455E+01 0.106E+03   0.104E+03 -.586E+01 -.134E+03   -.157E+02 0.104E+02 0.274E+02   0.124E-03 -.267E-03 -.752E-03
   0.882E+02 0.455E+01 -.106E+03   -.104E+03 0.586E+01 0.134E+03   0.157E+02 -.104E+02 -.274E+02   -.162E-03 0.251E-03 0.791E-03
   0.103E+03 0.872E+01 -.106E+03   -.121E+03 0.318E+00 0.133E+03   0.179E+02 -.904E+01 -.268E+02   0.983E-03 0.985E-03 0.899E-03
   0.856E+02 0.183E+01 -.970E+02   -.101E+03 0.880E+01 0.125E+03   0.157E+02 -.106E+02 -.276E+02   0.448E-03 0.462E-03 -.141E-03
   0.441E+02 -.774E+02 0.910E+02   -.431E+02 0.973E+02 -.118E+03   -.105E+01 -.199E+02 0.268E+02   -.347E-03 0.748E-03 0.558E-03
   0.593E+02 -.881E+02 0.105E+03   -.607E+02 0.109E+03 -.132E+03   0.147E+01 -.205E+02 0.264E+02   -.651E-03 0.565E-03 0.566E-03
   0.472E+02 -.801E+02 0.108E+03   -.482E+02 0.100E+03 -.135E+03   0.104E+01 -.203E+02 0.267E+02   -.531E-03 -.288E-03 0.132E-03
   -.472E+02 0.801E+02 -.108E+03   0.482E+02 -.100E+03 0.135E+03   -.104E+01 0.203E+02 -.267E+02   0.575E-03 0.361E-03 -.238E-03
   -.593E+02 0.881E+02 -.105E+03   0.607E+02 -.109E+03 0.132E+03   -.147E+01 0.205E+02 -.264E+02   0.727E-03 -.603E-03 -.413E-03
   -.441E+02 0.774E+02 -.910E+02   0.431E+02 -.973E+02 0.118E+03   0.105E+01 0.199E+02 -.268E+02   0.400E-03 -.787E-03 -.557E-03
   0.434E+02 0.758E+02 0.893E+02   -.609E+02 -.848E+02 -.116E+03   0.174E+02 0.900E+01 0.268E+02   0.455E-03 -.582E-05 0.713E-03
   0.456E+02 0.942E+02 0.106E+03   -.623E+02 -.106E+03 -.132E+03   0.167E+02 0.116E+02 0.265E+02   0.438E-03 -.430E-03 0.340E-03
   0.404E+02 0.815E+02 0.108E+03   -.569E+02 -.925E+02 -.135E+03   0.164E+02 0.110E+02 0.270E+02   0.142E-03 0.514E-04 -.210E-03
   -.404E+02 -.815E+02 -.108E+03   0.569E+02 0.924E+02 0.135E+03   -.164E+02 -.109E+02 -.270E+02   -.111E-03 0.266E-04 0.272E-03
   -.456E+02 -.942E+02 -.106E+03   0.623E+02 0.106E+03 0.132E+03   -.167E+02 -.116E+02 -.265E+02   -.552E-03 0.451E-03 -.314E-03
   -.434E+02 -.758E+02 -.893E+02   0.609E+02 0.848E+02 0.116E+03   -.174E+02 -.899E+01 -.268E+02   -.472E-03 0.357E-04 -.770E-03
   -.604E+02 -.288E+02 -.644E+01   0.858E+02 0.487E+02 0.686E+01   -.253E+02 -.199E+02 -.429E+00   -.481E-03 -.338E-03 0.800E-03
   -.644E+02 -.214E+02 -.958E+01   0.901E+02 0.403E+02 0.949E+01   -.257E+02 -.189E+02 0.951E-01   0.157E-03 0.936E-04 0.514E-03
   -.645E+02 -.279E+02 0.370E+01   0.904E+02 0.475E+02 -.310E+01   -.259E+02 -.196E+02 -.592E+00   -.987E-04 -.288E-03 -.726E-03
   0.645E+02 0.279E+02 -.372E+01   -.904E+02 -.475E+02 0.312E+01   0.259E+02 0.196E+02 0.592E+00   0.680E-04 0.276E-03 0.640E-03
   0.644E+02 0.214E+02 0.960E+01   -.901E+02 -.403E+02 -.950E+01   0.257E+02 0.189E+02 -.955E-01   -.124E-03 -.693E-04 -.443E-03
   0.604E+02 0.288E+02 0.644E+01   -.857E+02 -.488E+02 -.686E+01   0.253E+02 0.199E+02 0.429E+00   0.429E-03 0.292E-03 -.772E-03
   0.558E+02 -.450E+02 -.998E+00   -.856E+02 0.572E+02 0.676E+00   0.299E+02 -.122E+02 0.322E+00   -.260E-03 -.207E-03 0.496E-04
   0.515E+02 -.457E+02 -.541E+01   -.807E+02 0.586E+02 0.478E+01   0.292E+02 -.129E+02 0.631E+00   -.628E-04 0.280E-03 -.322E-03
   0.546E+02 -.402E+02 0.107E+02   -.844E+02 0.529E+02 -.108E+02   0.298E+02 -.127E+02 0.427E-01   -.330E-03 -.203E-03 -.821E-03
   -.546E+02 0.402E+02 -.107E+02   0.844E+02 -.528E+02 0.108E+02   -.298E+02 0.127E+02 -.425E-01   0.332E-03 0.170E-03 0.726E-03
   -.515E+02 0.457E+02 0.542E+01   0.807E+02 -.586E+02 -.478E+01   -.292E+02 0.129E+02 -.633E+00   0.117E-03 -.304E-03 0.386E-03
   -.557E+02 0.450E+02 0.986E+00   0.856E+02 -.573E+02 -.665E+00   -.299E+02 0.122E+02 -.320E+00   0.223E-03 0.222E-03 -.500E-04
   0.543E+01 0.660E+02 -.176E+01   -.169E+01 -.981E+02 0.186E+01   -.374E+01 0.321E+02 -.925E-01   -.114E-03 0.587E-03 0.181E-03
   0.130E+02 0.664E+02 -.524E+01   -.958E+01 -.982E+02 0.470E+01   -.341E+01 0.318E+02 0.538E+00   0.278E-03 0.347E-03 0.634E-03
   0.111E+02 0.687E+02 0.105E+02   -.695E+01 -.101E+03 -.106E+02   -.413E+01 0.319E+02 0.118E+00   0.475E-04 -.342E-03 -.482E-03
   -.111E+02 -.687E+02 -.105E+02   0.695E+01 0.101E+03 0.106E+02   0.412E+01 -.319E+02 -.119E+00   -.210E-04 0.372E-03 0.414E-03
   -.130E+02 -.664E+02 0.525E+01   0.957E+01 0.982E+02 -.472E+01   0.341E+01 -.318E+02 -.539E+00   -.282E-03 -.375E-03 -.556E-03
   -.542E+01 -.660E+02 0.176E+01   0.169E+01 0.981E+02 -.186E+01   0.374E+01 -.321E+02 0.920E-01   0.162E-03 -.693E-03 -.173E-03
   -.883E+02 0.140E+02 0.579E+01   0.117E+03 0.553E+00 -.729E+01   -.286E+02 -.145E+02 0.150E+01   -.564E-03 -.477E-03 0.181E-03
   -.888E+02 0.127E+02 -.973E+01   0.118E+03 0.196E+01 0.109E+02   -.287E+02 -.146E+02 -.118E+01   0.200E-03 0.569E-04 -.443E-03
   -.835E+02 0.114E+02 0.167E+02   0.112E+03 0.359E+01 -.183E+02   -.282E+02 -.150E+02 0.153E+01   0.250E-03 -.173E-03 -.112E-02
   0.835E+02 -.114E+02 -.167E+02   -.112E+03 -.359E+01 0.182E+02   0.282E+02 0.150E+02 -.153E+01   -.262E-03 0.695E-04 0.106E-02
   0.888E+02 -.127E+02 0.974E+01   -.118E+03 -.195E+01 -.109E+02   0.287E+02 0.146E+02 0.118E+01   -.172E-03 -.115E-03 0.512E-03
   0.884E+02 -.140E+02 -.581E+01   -.117E+03 -.537E+00 0.731E+01   0.286E+02 0.145E+02 -.151E+01   0.658E-03 0.489E-03 -.144E-03
   0.353E+02 -.738E+02 -.127E+02   -.625E+02 0.902E+02 0.140E+02   0.273E+02 -.164E+02 -.136E+01   0.495E-03 -.901E-04 0.998E-03
   0.342E+02 -.822E+02 -.147E+02   -.613E+02 0.997E+02 0.166E+02   0.270E+02 -.175E+02 -.187E+01   0.180E-03 -.329E-03 0.973E-03
   0.311E+02 -.803E+02 0.668E+01   -.582E+02 0.974E+02 -.684E+01   0.272E+02 -.171E+02 0.176E+00   0.393E-03 -.261E-03 -.404E-03
   -.311E+02 0.803E+02 -.669E+01   0.582E+02 -.974E+02 0.686E+01   -.272E+02 0.171E+02 -.177E+00   -.404E-03 0.355E-03 0.303E-03
   -.342E+02 0.822E+02 0.147E+02   0.613E+02 -.997E+02 -.166E+02   -.270E+02 0.175E+02 0.187E+01   -.166E-03 0.375E-03 -.934E-03
   -.353E+02 0.738E+02 0.127E+02   0.625E+02 -.902E+02 -.140E+02   -.273E+02 0.164E+02 0.136E+01   -.440E-03 0.109E-03 -.950E-03
   0.458E+02 0.669E+02 -.477E+01   -.464E+02 -.988E+02 0.558E+01   0.596E+00 0.318E+02 -.809E+00   -.606E-03 0.321E-03 0.443E-03
   0.540E+02 0.699E+02 -.143E+02   -.557E+02 -.102E+03 0.162E+02   0.163E+01 0.321E+02 -.185E+01   -.631E-04 -.893E-04 0.302E-03
   0.544E+02 0.699E+02 0.933E+01   -.557E+02 -.102E+03 -.972E+01   0.129E+01 0.322E+02 0.379E+00   0.665E-04 0.252E-03 -.668E-03
   -.544E+02 -.699E+02 -.933E+01   0.557E+02 0.102E+03 0.971E+01   -.129E+01 -.322E+02 -.380E+00   -.152E-03 -.189E-03 0.603E-03
   -.540E+02 -.699E+02 0.144E+02   0.557E+02 0.102E+03 -.162E+02   -.163E+01 -.321E+02 0.185E+01   0.131E-04 0.164E-03 -.249E-03
   -.458E+02 -.669E+02 0.476E+01   0.464E+02 0.988E+02 -.557E+01   -.593E+00 -.318E+02 0.812E+00   0.562E-03 -.399E-03 -.425E-03
   0.211E+02 0.246E+01 -.455E+02   -.345E+02 -.356E+01 0.762E+02   0.135E+02 0.109E+01 -.307E+02   -.970E-04 -.675E-04 0.668E-03
   -.290E+00 -.120E+00 -.488E+02   0.151E+00 0.111E+00 0.814E+02   0.138E+00 0.667E-02 -.326E+02   -.107E-03 0.592E-04 0.305E-03
   -.165E+01 -.302E+00 0.362E+02   0.292E+01 0.474E+00 -.685E+02   -.128E+01 -.173E+00 0.323E+02   -.178E-03 0.333E-03 -.309E-03
   0.164E+01 0.301E+00 -.363E+02   -.290E+01 -.475E+00 0.686E+02   0.127E+01 0.174E+00 -.323E+02   0.159E-03 -.318E-03 0.364E-03
   0.288E+00 0.123E+00 0.488E+02   -.146E+00 -.114E+00 -.814E+02   -.141E+00 -.597E-02 0.326E+02   0.907E-04 -.565E-04 -.356E-03
   -.212E+02 -.248E+01 0.455E+02   0.347E+02 0.358E+01 -.761E+02   -.135E+02 -.110E+01 0.306E+02   0.162E-03 0.778E-04 -.759E-03
   0.996E+02 0.503E+02 -.903E+01   -.976E+02 -.505E+02 0.926E+01   -.200E+01 0.225E+00 -.227E+00   -.975E-04 0.687E-04 0.712E-03
   0.111E+03 0.520E+02 -.258E+02   -.109E+03 -.530E+02 0.256E+02   -.189E+01 0.100E+01 0.177E+00   -.280E-04 -.114E-03 0.539E-03
   0.105E+03 0.478E+02 0.159E+02   -.103E+03 -.485E+02 -.159E+02   -.197E+01 0.697E+00 -.359E-01   -.521E-04 0.275E-04 -.174E-02
   -.105E+03 -.478E+02 -.159E+02   0.104E+03 0.485E+02 0.159E+02   0.197E+01 -.697E+00 0.365E-01   -.217E-04 0.537E-04 0.159E-02
   -.111E+03 -.520E+02 0.258E+02   0.109E+03 0.530E+02 -.257E+02   0.189E+01 -.100E+01 -.177E+00   -.704E-04 0.180E-03 -.463E-03
   -.996E+02 -.503E+02 0.902E+01   0.975E+02 0.506E+02 -.925E+01   0.200E+01 -.223E+00 0.228E+00   0.106E-04 -.296E-04 -.683E-03
   -.878E+02 0.685E+02 -.101E+02   0.873E+02 -.664E+02 0.998E+01   0.484E+00 -.208E+01 0.678E-01   -.490E-04 -.128E-03 0.533E-03
   -.980E+02 0.697E+02 -.250E+02   0.980E+02 -.675E+02 0.248E+02   0.339E-01 -.215E+01 0.178E+00   -.784E-04 -.961E-04 0.397E-03
   -.978E+02 0.661E+02 0.194E+02   0.973E+02 -.642E+02 -.193E+02   0.459E+00 -.197E+01 -.960E-01   -.186E-03 0.131E-03 -.781E-03
   0.978E+02 -.661E+02 -.194E+02   -.973E+02 0.642E+02 0.193E+02   -.459E+00 0.197E+01 0.958E-01   0.163E-03 -.219E-03 0.656E-03
   0.980E+02 -.697E+02 0.250E+02   -.980E+02 0.675E+02 -.248E+02   -.336E-01 0.215E+01 -.179E+00   0.664E-04 0.854E-05 -.287E-03
   0.878E+02 -.685E+02 0.101E+02   -.873E+02 0.665E+02 -.998E+01   -.486E+00 0.208E+01 -.700E-01   0.289E-04 0.610E-04 -.486E-03
   -.883E+01 -.111E+03 -.811E+01   0.744E+01 0.110E+03 0.855E+01   0.139E+01 0.155E+01 -.437E+00   0.133E-03 0.211E-03 0.102E-02
   -.113E+02 -.122E+03 -.249E+02   0.942E+01 0.121E+03 0.248E+02   0.184E+01 0.114E+01 0.122E+00   -.739E-04 0.217E-03 0.747E-03
   -.127E+02 -.116E+03 0.185E+02   0.112E+02 0.115E+03 -.183E+02   0.156E+01 0.135E+01 -.170E+00   0.209E-03 0.386E-04 -.160E-02
   0.127E+02 0.116E+03 -.185E+02   -.112E+02 -.115E+03 0.183E+02   -.156E+01 -.135E+01 0.170E+00   -.119E-03 -.376E-04 0.148E-02
   0.113E+02 0.122E+03 0.249E+02   -.941E+01 -.121E+03 -.248E+02   -.184E+01 -.114E+01 -.122E+00   0.136E-03 -.191E-03 -.662E-03
   0.881E+01 0.111E+03 0.811E+01   -.742E+01 -.110E+03 -.855E+01   -.139E+01 -.155E+01 0.437E+00   -.569E-04 -.168E-03 -.101E-02
   -.119E+01 -.472E+01 -.685E+02   0.117E+01 0.468E+01 0.686E+02   0.183E-01 0.499E-01 -.598E-01   -.366E-04 0.562E-04 0.105E-02
   0.120E+01 -.154E+01 -.311E+02   -.119E+01 0.147E+01 0.316E+02   -.640E-02 0.731E-01 -.467E+00   -.117E-03 0.173E-03 -.104E-02
   -.507E+01 -.717E+01 -.495E+02   0.494E+01 0.717E+01 0.497E+02   0.127E+00 0.152E-02 -.218E+00   0.159E-03 0.289E-04 0.307E-03
   -.118E+01 0.153E+01 0.311E+02   0.117E+01 -.145E+01 -.316E+02   0.569E-02 -.727E-01 0.468E+00   0.126E-03 -.174E-03 0.999E-03
   0.119E+01 0.474E+01 0.685E+02   -.117E+01 -.469E+01 -.685E+02   -.183E-01 -.500E-01 0.602E-01   0.407E-04 -.551E-04 -.109E-02
   0.507E+01 0.719E+01 0.495E+02   -.494E+01 -.719E+01 -.497E+02   -.127E+00 -.221E-02 0.217E+00   -.161E-03 -.362E-04 -.173E-03
   -.909E+01 -.534E+01 -.587E+02   0.885E+01 0.521E+01 0.591E+02   0.240E+00 0.127E+00 -.332E+00   -.276E-03 -.220E-03 0.149E-02
   0.713E+00 -.119E+01 -.494E+02   -.695E+00 0.119E+01 0.493E+02   -.199E-01 0.568E-02 0.310E-01   -.283E-03 -.451E-03 0.988E-04
   0.148E+01 0.401E+00 -.432E+02   -.148E+01 -.523E+00 0.434E+02   -.619E-02 0.126E+00 -.171E+00   -.147E-03 -.107E-03 -.128E-02
   -.152E+01 -.379E+00 0.432E+02   0.152E+01 0.501E+00 -.434E+02   0.735E-02 -.126E+00 0.171E+00   0.139E-03 0.106E-03 0.118E-02
   -.704E+00 0.120E+01 0.494E+02   0.686E+00 -.119E+01 -.494E+02   0.198E-01 -.567E-02 -.312E-01   0.281E-03 0.439E-03 0.677E-04
   0.912E+01 0.537E+01 0.587E+02   -.888E+01 -.524E+01 -.590E+02   -.241E+00 -.128E+00 0.332E+00   0.283E-03 0.211E-03 -.160E-02
   0.786E+01 0.397E+02 0.239E+00   -.874E+01 -.391E+02 -.172E+00   0.881E+00 -.584E+00 -.725E-01   -.200E-03 -.823E-04 0.269E-03
   0.915E+01 0.408E+02 -.671E+01   -.102E+02 -.400E+02 0.654E+01   0.107E+01 -.837E+00 0.166E+00   0.243E-03 0.111E-03 0.403E-03
   0.106E+02 0.401E+02 0.925E+01   -.117E+02 -.395E+02 -.917E+01   0.110E+01 -.623E+00 -.802E-01   0.443E-04 -.145E-03 -.709E-03
   -.105E+02 -.401E+02 -.925E+01   0.116E+02 0.395E+02 0.917E+01   -.110E+01 0.624E+00 0.795E-01   -.227E-04 0.178E-04 0.631E-03
   -.915E+01 -.408E+02 0.673E+01   0.102E+02 0.400E+02 -.656E+01   -.107E+01 0.839E+00 -.168E+00   -.227E-03 -.219E-03 -.336E-03
   -.785E+01 -.397E+02 -.246E+00   0.873E+01 0.392E+02 0.177E+00   -.880E+00 0.586E+00 0.738E-01   0.204E-03 -.210E-04 -.251E-03
   -.375E+02 -.104E+02 -.543E+01   0.375E+02 0.915E+01 0.530E+01   -.188E-01 0.130E+01 0.130E+00   0.197E-03 0.270E-04 0.436E-03
   -.393E+02 -.117E+02 -.783E+01   0.391E+02 0.103E+02 0.767E+01   0.175E+00 0.138E+01 0.166E+00   0.203E-03 -.867E-04 0.329E-03
   -.414E+02 -.134E+02 0.799E+01   0.413E+02 0.122E+02 -.791E+01   0.728E-01 0.119E+01 -.642E-01   -.144E-03 -.617E-04 -.461E-03
   0.414E+02 0.133E+02 -.799E+01   -.414E+02 -.122E+02 0.792E+01   -.735E-01 -.119E+01 0.637E-01   0.260E-03 0.128E-03 0.369E-03
   0.393E+02 0.117E+02 0.785E+01   -.391E+02 -.103E+02 -.768E+01   -.177E+00 -.138E+01 -.166E+00   -.903E-04 0.146E-03 -.275E-03
   0.375E+02 0.104E+02 0.543E+01   -.375E+02 -.914E+01 -.530E+01   0.176E-01 -.130E+01 -.132E+00   -.701E-04 0.295E-04 -.404E-03
   0.298E+02 -.298E+02 -.368E+01   -.287E+02 0.304E+02 0.357E+01   -.115E+01 -.605E+00 0.109E+00   -.186E-03 0.284E-04 0.644E-06
   0.302E+02 -.277E+02 -.759E+01   -.289E+02 0.282E+02 0.746E+01   -.130E+01 -.544E+00 0.139E+00   -.174E-03 0.187E-03 -.634E-04
   0.314E+02 -.295E+02 0.963E+01   -.303E+02 0.300E+02 -.951E+01   -.103E+01 -.477E+00 -.122E+00   -.152E-03 -.958E-04 -.811E-03
   -.314E+02 0.295E+02 -.964E+01   0.303E+02 -.300E+02 0.951E+01   0.103E+01 0.477E+00 0.123E+00   0.400E-04 0.137E-03 0.731E-03
   -.302E+02 0.277E+02 0.761E+01   0.289E+02 -.282E+02 -.748E+01   0.131E+01 0.544E+00 -.141E+00   0.850E-04 -.114E-03 0.132E-03
   -.298E+02 0.298E+02 0.365E+01   0.287E+02 -.304E+02 -.355E+01   0.115E+01 0.604E+00 -.108E+00   0.870E-04 0.431E-04 0.225E-05
   -.184E+01 -.174E+00 0.722E+02   0.213E+01 0.206E+00 -.800E+02   -.288E+00 -.322E-01 0.784E+01   0.198E-04 -.214E-04 0.107E-03
   0.378E+00 0.197E-01 -.706E+02   -.410E+00 -.186E-01 0.785E+02   0.297E-01 -.155E-02 -.789E+01   0.212E-04 0.392E-05 -.132E-03
   0.219E+02 0.113E+01 -.648E+02   -.251E+02 -.140E+01 0.719E+02   0.321E+01 0.266E+00 -.710E+01   -.101E-04 -.570E-06 -.329E-04
   -.219E+02 -.113E+01 0.648E+02   0.251E+02 0.139E+01 -.719E+02   -.320E+01 -.265E+00 0.710E+01   0.134E-04 0.513E-06 0.416E-04
   -.374E+00 -.207E-01 0.707E+02   0.405E+00 0.198E-01 -.785E+02   -.290E-01 0.127E-02 0.789E+01   -.234E-04 -.225E-05 0.121E-03
   0.185E+01 0.171E+00 -.722E+02   -.214E+01 -.203E+00 0.800E+02   0.290E+00 0.319E-01 -.784E+01   -.207E-04 0.223E-04 -.110E-03
 -----------------------------------------------------------------------------------------------
   0.511E-01 -.902E-02 0.256E-01   0.170E-12 -.496E-12 0.213E-12   -.495E-01 0.825E-02 -.269E-01   -.213E-04 -.272E-04 -.883E-04
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      2.80546      0.68344      0.50968        -0.009750      0.002924     -0.005671
      2.93508      0.74191      7.36825        -0.004011     -0.003027      0.000743
      2.79188      0.65562     14.33520         0.003144     -0.001838      0.002075
      1.98556      7.61683      6.39941        -0.003032      0.001229     -0.001349
      1.84234      7.53049     13.36629         0.005006      0.002530      0.000140
      1.97229      7.58903     20.22472         0.010086     -0.003155      0.006545
      7.49238      2.16659      0.45151         0.000541      0.002593     -0.000582
      7.43595      2.19121      7.36064        -0.001890      0.007234      0.001878
      7.53798      2.14090     14.30427        -0.002174     -0.007975     -0.006511
     -2.76038      6.13149      6.43025         0.002131      0.008612      0.006837
     -2.65850      6.08122     13.37395         0.002507     -0.007026     -0.001746
     -2.71480      6.10587     20.28306        -0.000721     -0.002409      0.000461
      3.95561      5.39369      0.44352         0.003809      0.005968      0.006557
      3.95196      5.34222      7.35332         0.005625     -0.000624     -0.000699
      3.94781      5.44655     14.29198        -0.000570      0.001880     -0.000429
      0.82972      2.82584      6.44254         0.000307     -0.001982      0.000592
      0.82552      2.93024     13.38130        -0.005694      0.000536      0.000534
      0.82194      2.87869     20.29104        -0.003794     -0.005852     -0.005817
      1.84902      7.54198      3.89783         0.001285      0.002249     -0.000848
      1.95342      7.60056     10.86803        -0.006819      0.000041      0.004496
      1.84733      7.54129     17.72369        -0.004459      0.001300     -0.000112
      2.93007      0.73097      3.01075         0.004800     -0.001525     -0.000647
      2.82410      0.67186      9.86652         0.006312      0.000066     -0.004029
      2.92866      0.73056     16.83684        -0.001584     -0.002879      0.000243
     -2.69501      6.13122      3.93092         0.002261     -0.005205      0.003528
     -2.80263      6.18576     10.87783        -0.002205      0.007893     -0.004486
     -2.78955      6.18931     17.78009         0.000723      0.002358     -0.005116
      7.56702      2.08320      2.95447        -0.000669     -0.002443      0.005984
      7.58003      2.08671      9.85678         0.002056     -0.007622      0.004301
      7.47272      2.14114     16.80356        -0.002254      0.005622     -0.003576
      0.83082      2.88209      3.94168        -0.002534     -0.003132      0.007928
      0.83327      2.73936     10.88699         0.000201     -0.000538      0.002403
      0.83833      2.77259     17.78803         0.000461     -0.002911      0.010259
      3.93931      5.49977      2.94658        -0.001089      0.002524     -0.010978
      3.94419      5.53293      9.84762         0.000162      0.000978     -0.001619
      3.94678      5.39022     16.79285         0.001903      0.002976     -0.008609
     -0.85388      4.03458      1.74207         0.005627      0.001043     -0.004504
     -0.83964      4.02497      8.63845        -0.000449      0.001050     -0.001874
     -0.84830      4.03687     15.57766         0.002210     -0.001022      0.007643
      5.62591      4.23555      5.15683        -0.001869      0.001584     -0.007418
      5.61715      4.24742     12.09615         0.001039     -0.000378      0.001597
      5.63144      4.23785     18.99248        -0.004868      0.000101      0.004626
      1.70719      5.51019      1.69414        -0.002460      0.003553     -0.000095
      1.71192      5.54116      8.60878        -0.000834     -0.001572     -0.001813
      1.70818      5.50924     15.53978        -0.003303     -0.002838     -0.007223
      3.06938      2.76316      5.19475         0.001956      0.003209      0.007395
      3.06558      2.73138     12.12583        -0.000326      0.001841      0.001496
      3.07045      2.76238     19.04042         0.001578     -0.003251      0.000534
     -0.87757      6.98761      1.73791        -0.003060     -0.004143      0.009525
     -0.87269      6.98758      8.62280        -0.000553     -0.004012      0.003192
     -0.85752      6.99442     15.56820        -0.002332     -0.002060     -0.003533
      5.63501      1.27804      5.16640         0.001898      0.000724      0.003340
      5.65020      1.28489     12.11177         0.000751      0.003360     -0.003629
      5.65535      1.28487     18.99657         0.003213      0.003641     -0.009640
      5.02684      1.01497      1.66397         0.001347      0.000851      0.007871
      5.03711      1.01768      8.69979         0.004152      0.002144      0.003725
      5.01146      1.03935     15.48628        -0.006562     -0.000668     -0.005403
     -0.23394      7.23305      5.24819         0.006626      0.000645      0.005213
     -0.25964      7.25485     12.03477        -0.004663     -0.002654     -0.004227
     -0.24927      7.25758     19.07068        -0.001728     -0.001103     -0.007742
      6.14673      3.80787      1.78628        -0.007527     -0.005849     -0.003891
      6.15311      3.84566      8.73222         0.002579     -0.003059     -0.003961
      6.14527      3.84360     15.53512        -0.004810      0.000904      0.007231
     -1.36767      4.42876      5.19945         0.005182     -0.000580     -0.007269
     -1.37565      4.42682     12.00230        -0.001525      0.002796      0.003932
     -1.36920      4.46466     18.94825         0.007914      0.005907      0.003692
      3.17535      3.41047      1.75957        -0.005718     -0.007445     -0.002835
      3.14347      3.41180      8.72556        -0.000349      0.000648     -0.000416
      3.15308      3.39108     15.51633        -0.001010     -0.004578     -0.003722
      1.62449      4.88130      5.21820         0.000523      0.004831      0.003552
      1.63387      4.86064     12.00897         0.000370     -0.000874      0.000369
      1.60212      4.86192     18.97498         0.005425      0.008455      0.003148
      0.05040      0.00421      1.60388         0.006808     -0.003663     -0.001553
      0.00532      0.00196      8.26602        -0.001245     -0.002354      0.001958
     -4.79201      8.26919     15.79691        -0.002305     -0.000837     -0.005774
      0.01744      0.00317      4.93772         0.002324      0.000909      0.004331
     -4.78003      8.27046     12.46863         0.000903      0.002306     -0.000327
     -0.04921     -0.00424     19.13072        -0.007317      0.003638      0.003040
      1.20426      2.13579      1.78048         0.001568      0.004705      0.002383
      1.18777      2.04300      8.65459         0.001049     -0.000410      0.000726
      1.18371      2.07213     15.55290         0.003652      0.001166     -0.001812
      3.59379      6.20031      5.18166        -0.003573     -0.001242      0.002110
      3.58971      6.22942     12.07998        -0.001157      0.000166     -0.000801
      3.57330      6.13632     18.95398        -0.001530     -0.004759     -0.002390
      7.18598     -0.00848      1.72012        -0.000708      0.001403     -0.004844
      7.19608      0.00096      8.64003         0.003116     -0.000778     -0.001821
      7.14153      0.00373     15.53209        -0.001004      0.000609      0.002463
      2.41216     -0.00371      5.20242         0.000558     -0.000422     -0.002458
     -2.41868      8.27150     12.09460        -0.002888      0.000861      0.001398
      2.36747      0.00851     19.01454         0.000688     -0.001240      0.004922
     -3.56016      6.15257      1.76320        -0.000342     -0.000323      0.002334
      5.95493      6.22454      8.64682         0.001844     -0.001595      0.000956
     -3.58202      6.20607     15.54046         0.003363      0.001561     -0.001756
     -1.19256      2.06634      5.19409        -0.003750     -0.001678      0.001781
     -1.17748      2.04790     12.08772        -0.001998      0.001601     -0.000909
     -1.21449      2.12002     18.97134         0.000239      0.000323     -0.002528
     -0.01224      5.49159      6.92676        -0.000608      0.003775      0.001114
     -0.00887      5.50382     13.81166        -0.000419     -0.002242      0.000990
     -0.02603      5.49522      0.00900        -0.002158      0.001304      0.000586
      4.78639      2.76866      6.92287         0.000423      0.002303     -0.001062
      4.78981      2.78086     13.80778         0.000529     -0.003962     -0.000902
      4.80362      2.77723     20.72556         0.001995     -0.001388     -0.000548
      4.75331      2.70878      3.47329        -0.001134     -0.003346     -0.001299
      4.76917      2.74248     10.40390        -0.002124     -0.002126      0.000781
      4.76288      2.73624     17.27531        -0.002201      0.004094     -0.002056
      0.01462      5.53617      3.45922         0.002229     -0.004303      0.001920
      0.00824      5.52999     10.33064         0.002270      0.002258     -0.000541
      0.02423      5.56376     17.26126         0.001390      0.003349      0.001474
      3.66651      0.24729      1.72820         0.004155      0.002462     -0.004459
      3.67831      0.24931      8.63894        -0.002665     -0.000723     -0.002059
      3.66330      0.25063     15.55446         0.005678      0.002689      0.005818
      1.11419      8.02180      5.18013        -0.004786     -0.000151     -0.005624
      1.09920      8.02314     12.09560         0.001935      0.001684      0.001715
      1.11111      8.02514     19.00628        -0.004318     -0.001085      0.004543
      7.50836      3.04181      1.73408        -0.000618     -0.000653      0.006537
      7.49988      3.05797      8.64744        -0.000375     -0.002145      0.002677
      7.49884      3.06366     15.55393         0.001872      0.000534      0.006717
     -2.72120      5.20876      5.18058        -0.002832     -0.002272     -0.006713
     -2.72240      5.21448     12.08714        -0.001393      0.001502     -0.002997
     -2.73082      5.23070     19.00048         0.000100     -0.000244     -0.006829
      3.16114      4.97287      1.70987        -0.000072      0.001652      0.001329
      3.15482      4.97138      8.63344        -0.001798     -0.002696      0.000812
      3.15281      4.95295     15.53222        -0.002018     -0.003781      0.003703
      1.62470      3.31943      5.20230         0.004228      0.002830     -0.003569
      1.62261      3.30105     12.10116         0.003184      0.002583     -0.001425
      1.61641      3.29955     19.02474         0.001978     -0.002519     -0.001965
      0.05416      0.00736      3.95842         0.000028     -0.000425     -0.002641
     -4.78394      8.27053     13.44673        -0.002665     -0.000477     -0.000464
      9.10368     -0.03725     20.02313         0.000331      0.000883     -0.004251
      0.44812      0.03705      0.71081         0.000339     -0.000716      0.002671
      0.00915      0.00192      7.28795         0.002747      0.000422     -0.001113
     -4.82892      8.26504     16.77618        -0.000033      0.000411      0.004132
 -----------------------------------------------------------------------------------
    total drift:                                0.001627     -0.000796     -0.001438


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -934.63256126 eV

  energy  without entropy=     -934.63256126  energy(sigma->0) =     -934.63256126
 
 d Force = 0.2306619E-04[ 0.151E-04, 0.311E-04]  d Energy = 0.2396658E-04-0.900E-06
 d Force =-0.5125294E-01[-0.513E-01,-0.512E-01]  d Ewald  =-0.5125420E-01 0.126E-05


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.05: real time    0.04


--------------------------------------------------------------------------------------------------------


 stress matrix after NEB project (eV)
    -46.86749      0.54299     -0.04252
      0.54299    -43.84818     -0.25107
     -0.04252     -0.25107    -45.83563
  FORCES: max atom, RMS     0.012430    0.006168
  FORCE total and by dimension    0.070869    0.010978
  Stress total and by dimension   78.872356   46.867491


--------------------------------------------------------------------------------------------------------


    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   :      61326.77 KBytes
  max/ min on nodes  :       5747.40       4788.62

    ORTHCH:  cpu time    0.24: real time    0.24
     LOOP+:  cpu time    9.10: real time    9.14


----------------------------------------- Iteration   94(   1)  ---------------------------------------


    POTLOK:  cpu time    0.03: real time    0.03
    SETDIJ:  cpu time    0.01: real time    0.01
     EDDAV:  cpu time    1.74: real time    1.75
       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    1.83: real time    1.84

 eigenvalue-minimisations  :  4176
 total energy-change (2. order) : 0.2182000E-03  (-0.9750295E-02)
 number of electron     863.9999969 magnetization 
 augmentation part      122.8607590 magnetization 

 Broyden mixing:
  rms(total) = 0.69530E-02    rms(broyden)= 0.69244E-02
  rms(prec ) = 0.70876E-02
  weight for this iteration     100.00

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      3158.96111844
  Ewald energy   TEWEN  =    -49543.44909532
  -Hartree energ DENC   =    -17288.24003474
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      3631.58778040
  PAW double counting   =    101752.93798986  -101749.19329728
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -8039.92308863
  atomic energy  EATOM  =     67142.68628395
  ---------------------------------------------------
  free energy    TOTEN  =      -934.63234331 eV

  energy without entropy =     -934.63234331  energy(sigma->0) =     -934.63234331


--------------------------------------------------------------------------------------------------------




----------------------------------------- Iteration   94(   2)  ---------------------------------------


    POTLOK:  cpu time    0.03: real time    0.03
    SETDIJ:  cpu time    0.01: real time    0.01
    EDDIAG:  cpu time    0.34: real time    0.34
  RMM-DIIS:  cpu time    0.72: real time    0.73
    ORTHCH:  cpu time    0.12: real time    0.12
       DOS:  cpu time    0.00: real time    0.00
    CHARGE:  cpu time    0.04: real time    0.04
    MIXING:  cpu time    0.00: real time    0.00
    --------------------------------------------
      LOOP:  cpu time    1.27: real time    1.28

 eigenvalue-minimisations  :  4176
 total energy-change (2. order) :-0.2391968E-03  (-0.2744604E-03)
 number of electron     863.9999969 magnetization 
 augmentation part      122.8607005 magnetization 

 Broyden mixing:
  rms(total) = 0.27123E-02    rms(broyden)= 0.27025E-02
  rms(prec ) = 0.28504E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.9866
  0.9866

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      3158.96111844
  Ewald energy   TEWEN  =    -49543.44909532
  -Hartree energ DENC   =    -17288.27176248
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      3631.58989566
  PAW double counting   =    101756.32885353  -101752.58440951
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -8039.89346677
  atomic energy  EATOM  =     67142.68628395
  ---------------------------------------------------
  free energy    TOTEN  =      -934.63258251 eV

  energy without entropy =     -934.63258251  energy(sigma->0) =     -934.63258251


--------------------------------------------------------------------------------------------------------




----------------------------------------- Iteration   94(   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  :  5076
 total energy-change (2. order) : 0.1948100E-04  (-0.8999768E-05)
 number of electron     863.9999969 magnetization 
 augmentation part      122.8607509 magnetization 

 Broyden mixing:
  rms(total) = 0.16837E-02    rms(broyden)= 0.16823E-02
  rms(prec ) = 0.17802E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.6468
  1.0531  2.2405

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      3158.96111844
  Ewald energy   TEWEN  =    -49543.44909532
  -Hartree energ DENC   =    -17288.27602571
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      3631.58999731
  PAW double counting   =    101757.00495116  -101753.26112116
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -8039.88867169
  atomic energy  EATOM  =     67142.68628395
  ---------------------------------------------------
  free energy    TOTEN  =      -934.63256303 eV

  energy without entropy =     -934.63256303  energy(sigma->0) =     -934.63256303


--------------------------------------------------------------------------------------------------------




----------------------------------------- Iteration   94(   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  :  4345
 total energy-change (2. order) : 0.4621295E-05  (-0.4648272E-05)
 number of electron     863.9999969 magnetization 
 augmentation part      122.8608554 magnetization 

 Broyden mixing:
  rms(total) = 0.55205E-03    rms(broyden)= 0.55137E-03
  rms(prec ) = 0.58685E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.3317
  2.2224  0.9250  0.8476

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      3158.96111844
  Ewald energy   TEWEN  =    -49543.44909532
  -Hartree energ DENC   =    -17288.27934297
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      3631.58996629
  PAW double counting   =    101758.00299537  -101754.26018232
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -8039.88430185
  atomic energy  EATOM  =     67142.68628395
  ---------------------------------------------------
  free energy    TOTEN  =      -934.63255841 eV

  energy without entropy =     -934.63255841  energy(sigma->0) =     -934.63255841


--------------------------------------------------------------------------------------------------------




----------------------------------------- Iteration   94(   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    0.55: real time    0.55
    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  :  2865
 total energy-change (2. order) : 0.9812647E-06  (-0.2408618E-06)
 number of electron     863.9999969 magnetization 
 augmentation part      122.8608554 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      3158.96111844
  Ewald energy   TEWEN  =    -49543.44909532
  -Hartree energ DENC   =    -17288.28126467
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      3631.59010521
  PAW double counting   =    101758.10940085  -101754.36667817
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -8039.88242772
  atomic energy  EATOM  =     67142.68628395
  ---------------------------------------------------
  free energy    TOTEN  =      -934.63255743 eV

  energy without entropy =     -934.63255743  energy(sigma->0) =     -934.63255743


--------------------------------------------------------------------------------------------------------




 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 -71.5074       2 -71.4715       3 -71.4833       4 -71.4834       5 -71.4720
       6 -71.5078       7 -71.5051       8 -71.4624       9 -71.4945      10 -71.4945
      11 -71.4629      12 -71.5056      13 -71.4984      14 -71.4623      15 -71.5078
      16 -71.5078      17 -71.4627      18 -71.4987      19 -71.4730      20 -71.4964
      21 -71.5015      22 -71.5014      23 -71.4961      24 -71.4725      25 -71.4898
      26 -71.4895      27 -71.5286      28 -71.5281      29 -71.4893      30 -71.4894
      31 -71.5015      32 -71.4851      33 -71.5115      34 -71.5113      35 -71.4850
      36 -71.5012      37 -71.7466      38 -71.7340      39 -71.6943      40 -71.6932
      41 -71.7333      42 -71.7461      43 -71.7339      44 -71.7316      45 -71.7075
      46 -71.7067      47 -71.7312      48 -71.7330      49 -71.7063      50 -71.7359
      51 -71.7092      52 -71.7082      53 -71.7354      54 -71.7056      55 -71.6918
      56 -71.7003      57 -71.6985      58 -71.6991      59 -71.7003      60 -71.6920
      61 -71.7471      62 -71.6943      63 -71.6936      64 -71.6939      65 -71.6947
      66 -71.7478      67 -71.7329      68 -71.6936      69 -71.6943      70 -71.6946
      71 -71.6941      72 -71.7335      73 -71.3083      74 -71.0917      75 -71.1484
      76 -71.1486      77 -71.0919      78 -71.3087      79 -44.6559      80 -44.5937
      81 -44.6184      82 -44.6184      83 -44.5939      84 -44.6561      85 -44.7002
      86 -44.6016      87 -44.6133      88 -44.6131      89 -44.6017      90 -44.7005
      91 -44.6197      92 -44.5921      93 -44.6296      94 -44.6296      95 -44.5920
      96 -44.6197      97 -44.7966      98 -44.9541      99 -44.8753     100 -44.9534
     101 -44.7959     102 -44.8747     103 -44.8284     104 -44.8681     105 -44.9017
     106 -44.9024     107 -44.8685     108 -44.8293     109 -86.5525     110 -86.5463
     111 -86.5387     112 -86.5387     113 -86.5464     114 -86.5523     115 -86.5757
     116 -86.5422     117 -86.5370     118 -86.5368     119 -86.5422     120 -86.5760
     121 -86.5648     122 -86.5410     123 -86.5454     124 -86.5454     125 -86.5413
     126 -86.5647     127 -35.7969     128 -35.7692     129 -36.1914     130 -36.1916
     131 -35.7700     132 -35.7975
 
 
 
 E-fermi :   2.0526     XC(G=0): -10.0062     alpha+bet :-11.5698


 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -36.0608      2.00000
      2     -36.0601      2.00000
      3     -36.0169      2.00000
      4     -36.0162      2.00000
      5     -35.9904      2.00000
      6     -35.9898      2.00000
      7     -35.9896      2.00000
      8     -35.9891      2.00000
      9     -35.9478      2.00000
     10     -35.9470      2.00000
     11     -35.9187      2.00000
     12     -35.9181      2.00000
     13     -35.8195      2.00000
     14     -35.8193      2.00000
     15     -35.7840      2.00000
     16     -35.7838      2.00000
     17     -35.7524      2.00000
     18     -35.7524      2.00000
     19     -35.7492      2.00000
     20     -35.7492      2.00000
     21     -35.7415      2.00000
     22     -35.7414      2.00000
     23     -35.7378      2.00000
     24     -35.7377      2.00000
     25     -35.7252      2.00000
     26     -35.7242      2.00000
     27     -35.7176      2.00000
     28     -35.7173      2.00000
     29     -35.7156      2.00000
     30     -35.7144      2.00000
     31     -18.3181      2.00000
     32     -18.2982      2.00000
     33     -18.2957      2.00000
     34     -18.2832      2.00000
     35     -18.2705      2.00000
     36     -18.2581      2.00000
     37     -18.2557      2.00000
     38     -18.2478      2.00000
     39     -18.2470      2.00000
     40     -18.2244      2.00000
     41     -18.2206      2.00000
     42     -18.1696      2.00000
     43     -18.1668      2.00000
     44     -18.1583      2.00000
     45     -18.1516      2.00000
     46     -18.1515      2.00000
     47     -18.0731      2.00000
     48     -18.0641      2.00000
     49     -17.5637      2.00000
     50     -17.4505      2.00000
     51     -17.4439      2.00000
     52     -17.3003      2.00000
     53     -17.2923      2.00000
     54     -17.2756      2.00000
     55     -17.2439      2.00000
     56     -17.2412      2.00000
     57     -17.2342      2.00000
     58     -17.2339      2.00000
     59     -17.2302      2.00000
     60     -17.2287      2.00000
     61     -17.2103      2.00000
     62     -17.1833      2.00000
     63     -17.1827      2.00000
     64     -17.1806      2.00000
     65     -17.1788      2.00000
     66     -17.1751      2.00000
     67     -17.1601      2.00000
     68     -17.1485      2.00000
     69     -17.1329      2.00000
     70     -17.1137      2.00000
     71     -17.1078      2.00000
     72     -17.1019      2.00000
     73     -17.0881      2.00000
     74     -17.0837      2.00000
     75     -17.0815      2.00000
     76     -17.0814      2.00000
     77     -17.0783      2.00000
     78     -17.0721      2.00000
     79     -17.0709      2.00000
     80     -17.0555      2.00000
     81     -17.0517      2.00000
     82     -17.0465      2.00000
     83     -17.0437      2.00000
     84     -17.0380      2.00000
     85     -17.0351      2.00000
     86     -17.0285      2.00000
     87     -17.0268      2.00000
     88     -17.0037      2.00000
     89     -16.9920      2.00000
     90     -16.9621      2.00000
     91     -16.9605      2.00000
     92     -16.9510      2.00000
     93     -16.9343      2.00000
     94     -16.9266      2.00000
     95     -16.9217      2.00000
     96     -16.9190      2.00000
     97     -16.9096      2.00000
     98     -16.8973      2.00000
     99     -16.8939      2.00000
    100     -16.8891      2.00000
    101     -16.8869      2.00000
    102     -16.8839      2.00000
    103     -16.8799      2.00000
    104     -16.8770      2.00000
    105     -16.8741      2.00000
    106     -16.8679      2.00000
    107     -16.8644      2.00000
    108     -16.8628      2.00000
    109     -16.8579      2.00000
    110     -16.8518      2.00000
    111     -16.8515      2.00000
    112     -16.8474      2.00000
    113     -16.8446      2.00000
    114     -16.8433      2.00000
    115     -16.8366      2.00000
    116     -16.8052      2.00000
    117     -16.8045      2.00000
    118     -16.7923      2.00000
    119     -16.7835      2.00000
    120     -16.7778      2.00000
    121     -16.7734      2.00000
    122     -16.7360      2.00000
    123     -16.7304      2.00000
    124     -16.6996      2.00000
    125     -16.6967      2.00000
    126     -16.6950      2.00000
    127     -16.6882      2.00000
    128     -16.6853      2.00000
    129     -16.6845      2.00000
    130     -16.6760      2.00000
    131     -16.6465      2.00000
    132     -16.6445      2.00000
    133     -16.6384      2.00000
    134     -16.6301      2.00000
    135     -16.6149      2.00000
    136     -16.6136      2.00000
    137     -16.5990      2.00000
    138     -16.5951      2.00000
    139     -15.5856      2.00000
    140     -15.4424      2.00000
    141     -15.4418      2.00000
    142     -15.4337      2.00000
    143     -15.4237      2.00000
    144     -15.3884      2.00000
    145     -15.3812      2.00000
    146     -15.3801      2.00000
    147     -15.3716      2.00000
    148     -15.3565      2.00000
    149     -15.3523      2.00000
    150     -15.3466      2.00000
    151     -15.3244      2.00000
    152     -15.3190      2.00000
    153     -15.3140      2.00000
    154     -15.3065      2.00000
    155     -15.2493      2.00000
    156     -15.2443      2.00000
    157     -15.2382      2.00000
    158     -15.2355      2.00000
    159     -15.2282      2.00000
    160     -15.2252      2.00000
    161     -15.2182      2.00000
    162     -15.2041      2.00000
    163     -15.2034      2.00000
    164     -15.1925      2.00000
    165     -15.1899      2.00000
    166     -15.1881      2.00000
    167     -15.1813      2.00000
    168     -15.1786      2.00000
    169     -15.1724      2.00000
    170     -15.1692      2.00000
    171     -15.1689      2.00000
    172     -15.1624      2.00000
    173     -15.1449      2.00000
    174     -15.1419      2.00000
    175     -15.1097      2.00000
    176     -15.1013      2.00000
    177     -15.0923      2.00000
    178     -15.0876      2.00000
    179     -15.0844      2.00000
    180     -15.0835      2.00000
    181     -15.0808      2.00000
    182     -15.0580      2.00000
    183     -15.0568      2.00000
    184     -15.0429      2.00000
    185     -15.0406      2.00000
    186     -15.0365      2.00000
    187     -15.0342      2.00000
    188     -15.0151      2.00000
    189     -15.0113      2.00000
    190     -14.9603      2.00000
    191     -14.9517      2.00000
    192     -14.9499      2.00000
    193     -14.9329      2.00000
    194     -14.7970      2.00000
    195     -14.7440      2.00000
    196     -14.7189      2.00000
    197     -14.6563      2.00000
    198     -14.6431      2.00000
    199      -5.3268      2.00000
    200      -5.1832      2.00000
    201      -5.1755      2.00000
    202      -4.9998      2.00000
    203      -4.9962      2.00000
    204      -4.9335      2.00000
    205      -4.9249      2.00000
    206      -4.9138      2.00000
    207      -4.9063      2.00000
    208      -4.9054      2.00000
    209      -4.8944      2.00000
    210      -4.8516      2.00000
    211      -4.8442      2.00000
    212      -4.8264      2.00000
    213      -4.8225      2.00000
    214      -4.8207      2.00000
    215      -4.8180      2.00000
    216      -4.8154      2.00000
    217      -3.2824      2.00000
    218      -3.1322      2.00000
    219      -3.0794      2.00000
    220      -3.0731      2.00000
    221      -3.0347      2.00000
    222      -3.0210      2.00000
    223      -3.0192      2.00000
    224      -3.0178      2.00000
    225      -3.0015      2.00000
    226      -2.9943      2.00000
    227      -2.9939      2.00000
    228      -2.9781      2.00000
    229      -2.9770      2.00000
    230      -2.9731      2.00000
    231      -2.9643      2.00000
    232      -2.9332      2.00000
    233      -2.9293      2.00000
    234      -2.9275      2.00000
    235      -2.8659      2.00000
    236      -2.8427      2.00000
    237      -2.8168      2.00000
    238      -2.7792      2.00000
    239      -2.7741      2.00000
    240      -2.7528      2.00000
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    466       9.0727      0.00000
    467       9.0740      0.00000
    468       9.0893      0.00000
    469       9.1296      0.00000
    470       9.1465      0.00000
    471       9.1474      0.00000
    472       9.1587      0.00000
    473       9.1608      0.00000
    474       9.1766      0.00000
    475       9.2185      0.00000
    476       9.2247      0.00000
    477       9.2334      0.00000
    478       9.2444      0.00000
    479       9.2616      0.00000
    480       9.2817      0.00000
    481       9.3055      0.00000
    482       9.3228      0.00000
    483       9.3255      0.00000
    484       9.3449      0.00000
    485       9.3537      0.00000
    486       9.3537      0.00000
    487       9.3663      0.00000
    488       9.3752      0.00000
    489       9.3896      0.00000
    490       9.4061      0.00000
    491       9.4104      0.00000
    492       9.4156      0.00000
    493       9.4351      0.00000
    494       9.4365      0.00000
    495       9.4437      0.00000
    496       9.4465      0.00000
    497       9.4579      0.00000
    498       9.4644      0.00000
    499       9.4766      0.00000
    500       9.4862      0.00000
    501       9.4948      0.00000
    502       9.5021      0.00000
    503       9.5175      0.00000
    504       9.5489      0.00000
    505       9.5565      0.00000
    506       9.5787      0.00000
    507       9.5848      0.00000
    508       9.6122      0.00000
    509       9.6427      0.00000
    510       9.6513      0.00000
    511       9.6732      0.00000
    512       9.6920      0.00000
    513       9.7086      0.00000
    514       9.7157      0.00000
    515       9.7333      0.00000
    516       9.7504      0.00000
    517       9.7637      0.00000
    518       9.7838      0.00000
    519       9.8060      0.00000
    520       9.8351      0.00000
    521       9.8408      0.00000
    522       9.8669      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
 12.376 -15.074   0.024  -0.065  -0.044  -0.030   0.081   0.055
-15.074  18.381  -0.030   0.082   0.056   0.038  -0.104  -0.070
  0.024  -0.030  -8.567   0.026   0.020  10.308  -0.034  -0.027
 -0.065   0.082   0.026  -8.642  -0.054  -0.034  10.409   0.073
 -0.044   0.056   0.020  -0.054  -8.600  -0.027   0.073  10.353
 -0.030   0.038  10.308  -0.034  -0.027 -12.255   0.046   0.037
  0.081  -0.104  -0.034  10.409   0.073   0.046 -12.389  -0.098
  0.055  -0.070  -0.027   0.073  10.353   0.037  -0.098 -12.314
 total augmentation occupancy for first ion, spin component:           1
  2.917   0.521  -0.089   0.245   0.169  -0.038   0.108   0.074
  0.521   0.138  -0.084   0.229   0.157  -0.021   0.060   0.041
 -0.089  -0.084   2.209  -0.037  -0.044   0.262  -0.036  -0.031
  0.245   0.229  -0.037   2.372   0.112  -0.036   0.374   0.081
  0.169   0.157  -0.044   0.112   2.264  -0.031   0.081   0.309
 -0.038  -0.021   0.262  -0.036  -0.031   0.035  -0.011  -0.009
  0.108   0.060  -0.036   0.374   0.081  -0.011   0.069   0.024
  0.074   0.041  -0.031   0.081   0.309  -0.009   0.024   0.049


------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.05: real time    0.05
    FORLOC:  cpu time    0.01: real time    0.01
    FORNL :  cpu time    0.44: real time    0.44
    STRESS:  cpu time    1.33: real time    1.34
    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  3158.96112  3158.96112  3158.96112
  Ewald  -16826.04618-16858.40509-15859.46665    16.88055    41.21015   -43.41956
  Hartree  5625.43916  5606.55221  6056.29473     8.46223    23.81902    -7.62829
  E(xc)   -4053.13242 -4053.27695 -4048.55400     0.06014     0.03124    -0.27513
  Local   -2060.45468 -2015.24542 -3379.54648   -24.50709   -64.92783    33.87313
  n-local -2180.15445 -2180.97407 -2195.69103    -0.17946     0.47846     0.91281
  augment  1163.90880  1164.40226  1164.16622     0.00092    -0.06105     1.01109
  Kinetic 15124.61778 15134.17879 15058.02369    -0.18960    -0.82117    15.50092
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total     -46.86088   -43.80714   -45.81241     0.52769    -0.27119    -0.02502
  in kB     -45.82399   -42.83782   -44.79872     0.51601    -0.26519    -0.02447
  external pressure =      -44.49 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
 -----------------------------------------------------------------------------------------------
   0.861E+02 -.130E+01 0.100E+03   -.104E+03 0.111E+02 -.127E+03   0.179E+02 -.977E+01 0.264E+02   0.699E-03 -.113E-02 0.141E-02
   0.850E+02 -.229E+01 0.915E+02   -.101E+03 0.134E+02 -.119E+03   0.158E+02 -.111E+02 0.275E+02   -.216E-03 -.103E-02 0.203E-02
   0.937E+02 0.544E+01 0.112E+03   -.112E+03 0.334E+01 -.138E+03   0.184E+02 -.878E+01 0.267E+02   -.159E-02 -.462E-03 -.164E-02
   -.938E+02 -.543E+01 -.112E+03   0.112E+03 -.335E+01 0.138E+03   -.184E+02 0.878E+01 -.267E+02   0.155E-02 0.412E-03 0.143E-02
   -.850E+02 0.230E+01 -.915E+02   0.101E+03 -.134E+02 0.119E+03   -.158E+02 0.111E+02 -.275E+02   0.819E-04 0.954E-03 -.216E-02
   -.861E+02 0.131E+01 -.100E+03   0.104E+03 -.111E+02 0.127E+03   -.179E+02 0.977E+01 -.264E+02   -.885E-03 0.110E-02 -.149E-02
   -.436E+02 0.731E+02 0.999E+02   0.430E+02 -.921E+02 -.128E+03   0.659E+00 0.190E+02 0.278E+02   -.403E-03 0.556E-03 0.853E-03
   -.402E+02 0.728E+02 0.927E+02   0.384E+02 -.915E+02 -.121E+03   0.181E+01 0.188E+02 0.278E+02   -.278E-03 0.115E-03 0.446E-03
   -.510E+02 0.770E+02 0.112E+03   0.516E+02 -.965E+02 -.139E+03   -.591E+00 0.195E+02 0.271E+02   -.174E-02 0.206E-02 0.329E-03
   0.510E+02 -.770E+02 -.112E+03   -.516E+02 0.965E+02 0.139E+03   0.595E+00 -.195E+02 -.271E+02   0.185E-02 -.203E-02 -.427E-03
   0.402E+02 -.728E+02 -.927E+02   -.384E+02 0.915E+02 0.121E+03   -.180E+01 -.188E+02 -.278E+02   0.401E-03 -.174E-03 -.581E-03
   0.436E+02 -.731E+02 -.100E+03   -.430E+02 0.921E+02 0.128E+03   -.658E+00 -.190E+02 -.278E+02   0.564E-03 -.501E-03 -.644E-03
   -.426E+02 -.773E+02 0.990E+02   0.600E+02 0.864E+02 -.126E+03   -.174E+02 -.904E+01 0.275E+02   0.440E-03 -.511E-03 -.352E-03
   -.439E+02 -.718E+02 0.926E+02   0.613E+02 0.795E+02 -.120E+03   -.174E+02 -.766E+01 0.278E+02   0.174E-03 0.553E-04 0.128E-03
   -.419E+02 -.844E+02 0.112E+03   0.590E+02 0.947E+02 -.139E+03   -.170E+02 -.103E+02 0.270E+02   0.438E-03 -.227E-03 -.150E-02
   0.419E+02 0.844E+02 -.112E+03   -.590E+02 -.947E+02 0.139E+03   0.170E+02 0.103E+02 -.270E+02   -.567E-03 0.258E-03 0.145E-02
   0.439E+02 0.718E+02 -.926E+02   -.613E+02 -.795E+02 0.120E+03   0.174E+02 0.766E+01 -.278E+02   -.297E-03 0.145E-04 -.213E-04
   0.426E+02 0.773E+02 -.990E+02   -.600E+02 -.864E+02 0.126E+03   0.174E+02 0.905E+01 -.275E+02   -.475E-03 0.630E-03 0.360E-03
   -.856E+02 -.184E+01 0.970E+02   0.101E+03 -.879E+01 -.125E+03   -.157E+02 0.106E+02 0.276E+02   -.771E-03 -.918E-03 0.142E-03
   -.103E+03 -.876E+01 0.106E+03   0.121E+03 -.280E+00 -.133E+03   -.179E+02 0.905E+01 0.268E+02   -.169E-02 -.190E-02 -.149E-02
   -.882E+02 -.457E+01 0.106E+03   0.104E+03 -.585E+01 -.134E+03   -.157E+02 0.104E+02 0.274E+02   0.225E-03 -.440E-03 -.130E-02
   0.882E+02 0.457E+01 -.106E+03   -.104E+03 0.584E+01 0.134E+03   0.157E+02 -.104E+02 -.274E+02   -.301E-03 0.407E-03 0.138E-02
   0.103E+03 0.877E+01 -.106E+03   -.121E+03 0.279E+00 0.133E+03   0.179E+02 -.905E+01 -.268E+02   0.170E-02 0.176E-02 0.165E-02
   0.855E+02 0.185E+01 -.970E+02   -.101E+03 0.878E+01 0.125E+03   0.157E+02 -.106E+02 -.276E+02   0.748E-03 0.835E-03 -.156E-03
   0.441E+02 -.774E+02 0.910E+02   -.431E+02 0.973E+02 -.118E+03   -.103E+01 -.199E+02 0.268E+02   -.593E-03 0.138E-02 0.859E-03
   0.593E+02 -.881E+02 0.105E+03   -.608E+02 0.109E+03 -.132E+03   0.148E+01 -.205E+02 0.264E+02   -.108E-02 0.961E-03 0.104E-02
   0.472E+02 -.802E+02 0.108E+03   -.482E+02 0.101E+03 -.135E+03   0.105E+01 -.203E+02 0.268E+02   -.915E-03 -.598E-03 0.329E-03
   -.472E+02 0.802E+02 -.108E+03   0.482E+02 -.101E+03 0.135E+03   -.105E+01 0.203E+02 -.268E+02   0.100E-02 0.737E-03 -.526E-03
   -.593E+02 0.881E+02 -.105E+03   0.608E+02 -.109E+03 0.132E+03   -.148E+01 0.205E+02 -.264E+02   0.122E-02 -.103E-02 -.766E-03
   -.441E+02 0.774E+02 -.909E+02   0.430E+02 -.972E+02 0.118E+03   0.103E+01 0.199E+02 -.268E+02   0.697E-03 -.145E-02 -.849E-03
   0.435E+02 0.758E+02 0.893E+02   -.609E+02 -.848E+02 -.116E+03   0.174E+02 0.900E+01 0.268E+02   0.805E-03 0.124E-04 0.124E-02
   0.456E+02 0.942E+02 0.106E+03   -.623E+02 -.106E+03 -.132E+03   0.167E+02 0.116E+02 0.265E+02   0.836E-03 -.731E-03 0.653E-03
   0.404E+02 0.815E+02 0.108E+03   -.568E+02 -.925E+02 -.135E+03   0.164E+02 0.109E+02 0.270E+02   0.271E-03 0.109E-03 -.281E-03
   -.404E+02 -.815E+02 -.108E+03   0.568E+02 0.924E+02 0.135E+03   -.164E+02 -.109E+02 -.270E+02   -.216E-03 0.411E-04 0.403E-03
   -.456E+02 -.942E+02 -.106E+03   0.623E+02 0.106E+03 0.132E+03   -.167E+02 -.116E+02 -.265E+02   -.105E-02 0.772E-03 -.623E-03
   -.435E+02 -.758E+02 -.893E+02   0.609E+02 0.848E+02 0.116E+03   -.174E+02 -.899E+01 -.268E+02   -.843E-03 0.483E-04 -.134E-02
   -.604E+02 -.289E+02 -.643E+01   0.858E+02 0.488E+02 0.686E+01   -.253E+02 -.199E+02 -.439E+00   -.904E-03 -.655E-03 0.140E-02
   -.644E+02 -.214E+02 -.963E+01   0.901E+02 0.403E+02 0.954E+01   -.257E+02 -.189E+02 0.874E-01   0.323E-03 0.172E-03 0.877E-03
   -.645E+02 -.279E+02 0.369E+01   0.904E+02 0.475E+02 -.309E+01   -.259E+02 -.196E+02 -.594E+00   -.207E-03 -.517E-03 -.127E-02
   0.645E+02 0.279E+02 -.371E+01   -.904E+02 -.474E+02 0.311E+01   0.259E+02 0.196E+02 0.593E+00   0.151E-03 0.498E-03 0.113E-02
   0.644E+02 0.214E+02 0.965E+01   -.901E+02 -.403E+02 -.956E+01   0.257E+02 0.189E+02 -.875E-01   -.256E-03 -.122E-03 -.753E-03
   0.604E+02 0.289E+02 0.643E+01   -.857E+02 -.488E+02 -.686E+01   0.253E+02 0.199E+02 0.440E+00   0.811E-03 0.575E-03 -.136E-02
   0.557E+02 -.451E+02 -.984E+00   -.856E+02 0.573E+02 0.662E+00   0.299E+02 -.122E+02 0.321E+00   -.480E-03 -.381E-03 0.829E-04
   0.515E+02 -.456E+02 -.536E+01   -.807E+02 0.585E+02 0.472E+01   0.292E+02 -.129E+02 0.642E+00   -.154E-03 0.523E-03 -.561E-03
   0.545E+02 -.402E+02 0.108E+02   -.843E+02 0.529E+02 -.108E+02   0.298E+02 -.127E+02 0.413E-01   -.609E-03 -.360E-03 -.139E-02
   -.545E+02 0.402E+02 -.108E+02   0.843E+02 -.528E+02 0.109E+02   -.298E+02 0.126E+02 -.414E-01   0.610E-03 0.298E-03 0.123E-02
   -.515E+02 0.456E+02 0.537E+01   0.807E+02 -.585E+02 -.473E+01   -.292E+02 0.129E+02 -.643E+00   0.255E-03 -.571E-03 0.675E-03
   -.557E+02 0.451E+02 0.970E+00   0.856E+02 -.573E+02 -.650E+00   -.299E+02 0.122E+02 -.319E+00   0.399E-03 0.409E-03 -.867E-04
   0.540E+01 0.661E+02 -.178E+01   -.166E+01 -.982E+02 0.188E+01   -.375E+01 0.321E+02 -.897E-01   -.225E-03 0.111E-02 0.305E-03
   0.131E+02 0.664E+02 -.525E+01   -.965E+01 -.983E+02 0.472E+01   -.341E+01 0.318E+02 0.533E+00   0.543E-03 0.642E-03 0.111E-02
   0.111E+02 0.687E+02 0.104E+02   -.696E+01 -.101E+03 -.105E+02   -.412E+01 0.319E+02 0.106E+00   0.105E-03 -.666E-03 -.837E-03
   -.111E+02 -.687E+02 -.104E+02   0.696E+01 0.101E+03 0.105E+02   0.412E+01 -.319E+02 -.107E+00   -.546E-04 0.720E-03 0.725E-03
   -.130E+02 -.664E+02 0.527E+01   0.964E+01 0.982E+02 -.474E+01   0.341E+01 -.318E+02 -.533E+00   -.549E-03 -.697E-03 -.974E-03
   -.540E+01 -.661E+02 0.178E+01   0.166E+01 0.982E+02 -.188E+01   0.374E+01 -.321E+02 0.897E-01   0.316E-03 -.131E-02 -.292E-03
   -.884E+02 0.139E+02 0.580E+01   0.117E+03 0.592E+00 -.729E+01   -.286E+02 -.145E+02 0.150E+01   -.108E-02 -.931E-03 0.301E-03
   -.888E+02 0.127E+02 -.966E+01   0.118E+03 0.196E+01 0.108E+02   -.287E+02 -.146E+02 -.117E+01   0.407E-03 0.119E-03 -.751E-03
   -.835E+02 0.114E+02 0.167E+02   0.112E+03 0.358E+01 -.183E+02   -.282E+02 -.150E+02 0.153E+01   0.452E-03 -.298E-03 -.190E-02
   0.835E+02 -.114E+02 -.167E+02   -.112E+03 -.358E+01 0.182E+02   0.282E+02 0.150E+02 -.153E+01   -.477E-03 0.983E-04 0.180E-02
   0.888E+02 -.127E+02 0.967E+01   -.118E+03 -.195E+01 -.108E+02   0.287E+02 0.146E+02 0.117E+01   -.352E-03 -.229E-03 0.875E-03
   0.884E+02 -.139E+02 -.582E+01   -.117E+03 -.583E+00 0.732E+01   0.286E+02 0.145E+02 -.151E+01   0.126E-02 0.943E-03 -.238E-03
   0.353E+02 -.737E+02 -.127E+02   -.626E+02 0.902E+02 0.141E+02   0.273E+02 -.164E+02 -.138E+01   0.962E-03 -.154E-03 0.173E-02
   0.342E+02 -.823E+02 -.148E+02   -.613E+02 0.997E+02 0.167E+02   0.271E+02 -.175E+02 -.189E+01   0.367E-03 -.630E-03 0.169E-02
   0.311E+02 -.803E+02 0.660E+01   -.583E+02 0.975E+02 -.676E+01   0.272E+02 -.171E+02 0.171E+00   0.712E-03 -.480E-03 -.755E-03
   -.311E+02 0.804E+02 -.662E+01   0.583E+02 -.975E+02 0.678E+01   -.272E+02 0.171E+02 -.174E+00   -.725E-03 0.660E-03 0.575E-03
   -.343E+02 0.823E+02 0.148E+02   0.613E+02 -.997E+02 -.167E+02   -.271E+02 0.175E+02 0.189E+01   -.337E-03 0.720E-03 -.162E-02
   -.353E+02 0.737E+02 0.127E+02   0.626E+02 -.902E+02 -.141E+02   -.273E+02 0.164E+02 0.138E+01   -.846E-03 0.194E-03 -.164E-02
   0.458E+02 0.669E+02 -.475E+01   -.464E+02 -.988E+02 0.557E+01   0.601E+00 0.318E+02 -.818E+00   -.111E-02 0.606E-03 0.751E-03
   0.540E+02 0.699E+02 -.143E+02   -.557E+02 -.102E+03 0.162E+02   0.163E+01 0.321E+02 -.185E+01   -.127E-03 -.156E-03 0.516E-03
   0.544E+02 0.699E+02 0.935E+01   -.557E+02 -.102E+03 -.972E+01   0.129E+01 0.322E+02 0.375E+00   0.958E-04 0.462E-03 -.117E-02
   -.544E+02 -.699E+02 -.934E+01   0.557E+02 0.102E+03 0.972E+01   -.129E+01 -.322E+02 -.377E+00   -.259E-03 -.343E-03 0.106E-02
   -.540E+02 -.699E+02 0.143E+02   0.557E+02 0.102E+03 -.162E+02   -.163E+01 -.321E+02 0.185E+01   0.294E-04 0.299E-03 -.425E-03
   -.457E+02 -.669E+02 0.475E+01   0.463E+02 0.988E+02 -.556E+01   -.601E+00 -.318E+02 0.820E+00   0.101E-02 -.747E-03 -.719E-03
   0.211E+02 0.246E+01 -.455E+02   -.345E+02 -.356E+01 0.761E+02   0.135E+02 0.109E+01 -.307E+02   -.173E-03 -.118E-03 0.117E-02
   -.326E+00 -.101E+00 -.487E+02   0.171E+00 0.969E-01 0.814E+02   0.155E+00 0.752E-03 -.326E+02   -.221E-03 0.121E-03 0.517E-03
   -.166E+01 -.269E+00 0.363E+02   0.294E+01 0.445E+00 -.686E+02   -.128E+01 -.178E+00 0.323E+02   -.322E-03 0.596E-03 -.446E-03
   0.165E+01 0.270E+00 -.363E+02   -.292E+01 -.447E+00 0.686E+02   0.128E+01 0.179E+00 -.323E+02   0.289E-03 -.570E-03 0.558E-03
   0.323E+00 0.105E+00 0.487E+02   -.166E+00 -.102E+00 -.814E+02   -.158E+00 0.537E-04 0.326E+02   0.191E-03 -.116E-03 -.618E-03
   -.212E+02 -.248E+01 0.454E+02   0.347E+02 0.358E+01 -.761E+02   -.135E+02 -.110E+01 0.306E+02   0.292E-03 0.137E-03 -.134E-02
   0.995E+02 0.504E+02 -.890E+01   -.975E+02 -.506E+02 0.913E+01   -.200E+01 0.223E+00 -.231E+00   -.223E-03 0.812E-04 0.112E-02
   0.111E+03 0.520E+02 -.258E+02   -.109E+03 -.530E+02 0.256E+02   -.189E+01 0.100E+01 0.177E+00   -.666E-04 -.188E-03 0.900E-03
   0.105E+03 0.478E+02 0.158E+02   -.103E+03 -.485E+02 -.158E+02   -.197E+01 0.698E+00 -.362E-01   -.588E-04 0.619E-04 -.311E-02
   -.105E+03 -.478E+02 -.158E+02   0.103E+03 0.485E+02 0.158E+02   0.197E+01 -.697E+00 0.366E-01   -.833E-04 0.927E-04 0.285E-02
   -.111E+03 -.520E+02 0.258E+02   0.109E+03 0.530E+02 -.256E+02   0.189E+01 -.100E+01 -.177E+00   -.123E-03 0.315E-03 -.769E-03
   -.995E+02 -.504E+02 0.889E+01   0.975E+02 0.506E+02 -.912E+01   0.200E+01 -.221E+00 0.232E+00   0.489E-04 0.172E-06 -.107E-02
   -.878E+02 0.685E+02 -.101E+02   0.873E+02 -.665E+02 0.100E+02   0.484E+00 -.208E+01 0.686E-01   -.553E-04 -.277E-03 0.869E-03
   -.981E+02 0.696E+02 -.250E+02   0.980E+02 -.675E+02 0.248E+02   0.330E-01 -.216E+01 0.180E+00   -.207E-03 -.177E-03 0.683E-03
   -.978E+02 0.662E+02 0.195E+02   0.973E+02 -.642E+02 -.194E+02   0.458E+00 -.197E+01 -.101E+00   -.335E-03 0.200E-03 -.122E-02
   0.978E+02 -.662E+02 -.195E+02   -.973E+02 0.642E+02 0.194E+02   -.458E+00 0.197E+01 0.101E+00   0.292E-03 -.375E-03 0.999E-03
   0.980E+02 -.696E+02 0.251E+02   -.980E+02 0.675E+02 -.249E+02   -.329E-01 0.216E+01 -.180E+00   0.184E-03 0.648E-05 -.489E-03
   0.878E+02 -.685E+02 0.101E+02   -.873E+02 0.665E+02 -.100E+02   -.486E+00 0.208E+01 -.707E-01   0.213E-04 0.140E-03 -.789E-03
   -.886E+01 -.111E+03 -.798E+01   0.747E+01 0.110E+03 0.842E+01   0.139E+01 0.155E+01 -.440E+00   0.266E-03 0.412E-03 0.179E-02
   -.113E+02 -.122E+03 -.248E+02   0.942E+01 0.121E+03 0.247E+02   0.184E+01 0.114E+01 0.119E+00   -.138E-03 0.421E-03 0.131E-02
   -.127E+02 -.116E+03 0.184E+02   0.111E+02 0.115E+03 -.182E+02   0.156E+01 0.135E+01 -.170E+00   0.392E-03 0.660E-04 -.281E-02
   0.127E+02 0.116E+03 -.184E+02   -.111E+02 -.115E+03 0.182E+02   -.156E+01 -.135E+01 0.170E+00   -.216E-03 -.608E-04 0.263E-02
   0.113E+02 0.122E+03 0.249E+02   -.941E+01 -.121E+03 -.247E+02   -.184E+01 -.114E+01 -.119E+00   0.257E-03 -.369E-03 -.116E-02
   0.884E+01 0.111E+03 0.798E+01   -.745E+01 -.110E+03 -.842E+01   -.139E+01 -.155E+01 0.441E+00   -.114E-03 -.328E-03 -.175E-02
   -.118E+01 -.466E+01 -.685E+02   0.116E+01 0.461E+01 0.685E+02   0.181E-01 0.500E-01 -.600E-01   -.109E-04 0.225E-04 0.185E-02
   0.116E+01 -.150E+01 -.312E+02   -.116E+01 0.143E+01 0.316E+02   -.487E-02 0.734E-01 -.466E+00   -.218E-03 0.326E-03 -.179E-02
   -.503E+01 -.718E+01 -.494E+02   0.490E+01 0.718E+01 0.497E+02   0.127E+00 0.125E-02 -.219E+00   0.305E-03 -.133E-04 0.576E-03
   -.114E+01 0.149E+01 0.311E+02   0.114E+01 -.141E+01 -.316E+02   0.410E-02 -.731E-01 0.468E+00   0.232E-03 -.330E-03 0.173E-02
   0.118E+01 0.468E+01 0.684E+02   -.116E+01 -.463E+01 -.685E+02   -.183E-01 -.502E-01 0.609E-01   0.150E-04 -.227E-04 -.192E-02
   0.503E+01 0.720E+01 0.494E+02   -.490E+01 -.720E+01 -.496E+02   -.127E+00 -.204E-02 0.219E+00   -.308E-03 -.451E-05 -.344E-03
   -.914E+01 -.535E+01 -.586E+02   0.890E+01 0.522E+01 0.589E+02   0.241E+00 0.127E+00 -.332E+00   -.522E-03 -.437E-03 0.266E-02
   0.614E+00 -.133E+01 -.494E+02   -.596E+00 0.132E+01 0.493E+02   -.188E-01 0.672E-02 0.313E-01   -.541E-03 -.920E-03 0.200E-03
   0.143E+01 0.440E+00 -.433E+02   -.143E+01 -.561E+00 0.435E+02   -.377E-02 0.125E+00 -.172E+00   -.225E-03 -.241E-03 -.225E-02
   -.147E+01 -.419E+00 0.433E+02   0.147E+01 0.539E+00 -.435E+02   0.490E-02 -.125E+00 0.172E+00   0.209E-03 0.237E-03 0.206E-02
   -.608E+00 0.133E+01 0.494E+02   0.591E+00 -.132E+01 -.493E+02   0.189E-01 -.678E-02 -.317E-01   0.526E-03 0.881E-03 0.716E-04
   0.917E+01 0.538E+01 0.586E+02   -.893E+01 -.525E+01 -.589E+02   -.242E+00 -.128E+00 0.332E+00   0.536E-03 0.421E-03 -.286E-02
   0.784E+01 0.397E+02 0.167E+00   -.871E+01 -.391E+02 -.111E+00   0.885E+00 -.582E+00 -.506E-01   -.429E-03 -.160E-03 0.486E-03
   0.920E+01 0.408E+02 -.672E+01   -.103E+02 -.400E+02 0.654E+01   0.107E+01 -.833E+00 0.177E+00   0.503E-03 0.247E-03 0.788E-03
   0.106E+02 0.401E+02 0.921E+01   -.117E+02 -.395E+02 -.912E+01   0.110E+01 -.617E+00 -.744E-01   0.550E-04 -.296E-03 -.123E-02
   -.106E+02 -.401E+02 -.921E+01   0.117E+02 0.395E+02 0.912E+01   -.110E+01 0.624E+00 0.744E-01   -.197E-04 0.523E-04 0.109E-02
   -.920E+01 -.408E+02 0.675E+01   0.103E+02 0.400E+02 -.657E+01   -.107E+01 0.837E+00 -.182E+00   -.474E-03 -.451E-03 -.672E-03
   -.783E+01 -.397E+02 -.170E+00   0.870E+01 0.392E+02 0.113E+00   -.885E+00 0.587E+00 0.509E-01   0.435E-03 -.392E-04 -.458E-03
   -.374E+02 -.104E+02 -.535E+01   0.374E+02 0.914E+01 0.524E+01   -.244E-01 0.130E+01 0.121E+00   0.380E-03 0.678E-04 0.754E-03
   -.393E+02 -.117E+02 -.783E+01   0.391E+02 0.103E+02 0.767E+01   0.173E+00 0.138E+01 0.160E+00   0.417E-03 -.184E-03 0.568E-03
   -.414E+02 -.134E+02 0.787E+01   0.414E+02 0.122E+02 -.781E+01   0.800E-01 0.119E+01 -.478E-01   -.286E-03 -.113E-03 -.675E-03
   0.415E+02 0.134E+02 -.789E+01   -.414E+02 -.122E+02 0.783E+01   -.860E-01 -.119E+01 0.500E-01   0.507E-03 0.238E-03 0.512E-03
   0.393E+02 0.117E+02 0.784E+01   -.391E+02 -.103E+02 -.768E+01   -.179E+00 -.138E+01 -.160E+00   -.198E-03 0.298E-03 -.473E-03
   0.374E+02 0.104E+02 0.536E+01   -.374E+02 -.914E+01 -.524E+01   0.180E-01 -.130E+01 -.124E+00   -.134E-03 0.428E-04 -.699E-03
   0.298E+02 -.298E+02 -.366E+01   -.286E+02 0.304E+02 0.355E+01   -.115E+01 -.601E+00 0.114E+00   -.354E-03 0.835E-04 -.122E-03
   0.302E+02 -.276E+02 -.759E+01   -.289E+02 0.282E+02 0.745E+01   -.130E+01 -.548E+00 0.138E+00   -.368E-03 0.369E-03 -.238E-03
   0.314E+02 -.295E+02 0.965E+01   -.303E+02 0.300E+02 -.953E+01   -.103E+01 -.469E+00 -.119E+00   -.301E-03 -.181E-03 -.147E-02
   -.314E+02 0.295E+02 -.966E+01   0.303E+02 -.300E+02 0.953E+01   0.104E+01 0.469E+00 0.121E+00   0.871E-04 0.260E-03 0.133E-02
   -.302E+02 0.276E+02 0.761E+01   0.289E+02 -.282E+02 -.747E+01   0.131E+01 0.546E+00 -.142E+00   0.200E-03 -.231E-03 0.361E-03
   -.298E+02 0.299E+02 0.363E+01   0.287E+02 -.305E+02 -.353E+01   0.115E+01 0.598E+00 -.111E+00   0.164E-03 0.562E-04 0.125E-03
   -.184E+01 -.188E+00 0.722E+02   0.213E+01 0.221E+00 -.800E+02   -.290E+00 -.334E-01 0.785E+01   0.380E-04 -.396E-04 0.184E-03
   0.410E+00 0.101E-01 -.706E+02   -.445E+00 -.836E-02 0.785E+02   0.329E-01 -.246E-02 -.789E+01   0.467E-04 0.426E-05 -.232E-03
   0.219E+02 0.114E+01 -.647E+02   -.251E+02 -.140E+01 0.718E+02   0.321E+01 0.267E+00 -.709E+01   -.199E-04 -.170E-05 -.558E-04
   -.219E+02 -.114E+01 0.648E+02   0.251E+02 0.140E+01 -.719E+02   -.320E+01 -.266E+00 0.710E+01   0.258E-04 0.158E-05 0.715E-04
   -.406E+00 -.112E-01 0.707E+02   0.441E+00 0.968E-02 -.786E+02   -.323E-01 0.217E-02 0.789E+01   -.505E-04 -.111E-05 0.213E-03
   0.185E+01 0.186E+00 -.722E+02   -.215E+01 -.218E+00 0.800E+02   0.291E+00 0.331E-01 -.785E+01   -.394E-04 0.411E-04 -.190E-03
 -----------------------------------------------------------------------------------------------
   0.628E-01 -.606E-02 0.282E-01   -.204E-13 0.179E-12 -.298E-12   -.613E-01 0.535E-02 -.289E-01   -.420E-04 -.620E-04 -.166E-03
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      2.80537      0.68328      0.50993        -0.016591      0.006014     -0.014350
      2.93471      0.74156      7.36857        -0.006266     -0.001572     -0.001538
      2.79140      0.65537     14.33539         0.004168     -0.002436      0.002452
      1.98604      7.61710      6.39920        -0.003732      0.001237     -0.000894
      1.84269      7.53084     13.36595         0.008162      0.000286      0.003954
      1.97237      7.58921     20.22445         0.017639     -0.006889      0.016389
      7.49212      2.16681      0.45144         0.001524      0.002672     -0.001978
      7.43583      2.19147      7.36048        -0.002193      0.010150      0.004151
      7.53730      2.14141     14.30434        -0.000126     -0.014247     -0.015043
     -2.75971      6.13096      6.43018         0.000543      0.014870      0.014935
     -2.65838      6.08094     13.37410         0.003231     -0.008961     -0.002788
     -2.71453      6.10565     20.28314        -0.001458     -0.002121      0.002127
      3.95578      5.39347      0.44336         0.003951      0.007306      0.004525
      3.95213      5.34208      7.35316         0.005941     -0.000392     -0.000495
      3.94793      5.44648     14.29187        -0.000882      0.002936     -0.002821
      0.82960      2.82590      6.44265         0.000473     -0.002781      0.002835
      0.82536      2.93038     13.38146        -0.006453      0.000504      0.000688
      0.82178      2.87891     20.29119        -0.004252     -0.007097     -0.003502
      1.84869      7.54174      3.89758        -0.001196      0.003897      0.005147
      1.95263      7.59994     10.86752        -0.007863      0.001291      0.007961
      1.84741      7.54106     17.72361        -0.005880      0.003293      0.001005
      2.93000      0.73122      3.01084         0.006378     -0.003988     -0.002443
      2.82490      0.67247      9.86703         0.007250     -0.001343     -0.007214
      2.92899      0.73081     16.83711         0.001439     -0.005306     -0.007109
     -2.69533      6.13161      3.93088         0.004205     -0.007134      0.006936
     -2.80314      6.18620     10.87820        -0.002494      0.008975     -0.007755
     -2.78992      6.18939     17.78027         0.000743      0.007118     -0.009952
      7.56738      2.08314      2.95428        -0.000148     -0.007568      0.011247
      7.58054      2.08626      9.85641         0.002334     -0.007991      0.006975
      7.47303      2.14073     16.80361        -0.003840      0.008846     -0.008704
      0.83100      2.88197      3.94182        -0.002301     -0.002312      0.010660
      0.83350      2.73911     10.88724         0.000209     -0.000591      0.002447
      0.83842      2.77255     17.78821         0.001428     -0.003662      0.010511
      3.93925      5.49980      2.94642        -0.003071      0.003101     -0.012573
      3.94394      5.53318      9.84736         0.000617      0.001520     -0.000698
      3.94663      5.39034     16.79272         0.000748      0.001987     -0.012403
     -0.85405      4.03463      1.74235         0.010708      0.004332     -0.006402
     -0.83958      4.02505      8.63869        -0.000438      0.001951     -0.002678
     -0.84826      4.03672     15.57782         0.002020     -0.000650      0.006936
      5.62584      4.23568      5.15668         0.000717      0.003133     -0.006843
      5.61708      4.24733     12.09592         0.002799      0.000316      0.002520
      5.63159      4.23778     18.99221        -0.007422     -0.000983      0.006681
      1.70711      5.51010      1.69383        -0.002089      0.005700     -0.000283
      1.71191      5.54121      8.60820        -0.002324     -0.001195     -0.000776
      1.70807      5.50908     15.53951        -0.002540     -0.002215     -0.009129
      3.06950      2.76330      5.19500        -0.001010      0.003510      0.009330
      3.06562      2.73132     12.12641        -0.001065      0.002169      0.000552
      3.07056      2.76246     19.04072        -0.001135     -0.004448      0.000825
     -0.87764      6.98768      1.73786        -0.002851     -0.007210      0.011453
     -0.87266      6.98774      8.62313        -0.000736     -0.007795      0.003388
     -0.85762      6.99435     15.56843        -0.002379     -0.002707     -0.005940
      5.63511      1.27814      5.16618         0.002450     -0.001586      0.005555
      5.65016      1.28474     12.11145         0.001387      0.005224     -0.003826
      5.65542      1.28480     18.99660         0.003250      0.005365     -0.011456
      5.02669      1.01497      1.66395         0.001610      0.001008      0.007644
      5.03727      1.01773      8.69918         0.003384      0.001708      0.004104
      5.01141      1.03920     15.48587        -0.007222     -0.000731     -0.006482
     -0.23390      7.23319      5.24861         0.007311      0.000276      0.006003
     -0.25980      7.25480     12.03539        -0.003910     -0.002651     -0.004566
     -0.24910      7.25759     19.07071        -0.002969     -0.002302     -0.007497
      6.14673      3.80783      1.78679        -0.008145     -0.005797     -0.005123
      6.15316      3.84549      8.73290         0.003053     -0.002078     -0.005145
      6.14532      3.84365     15.53557        -0.009070      0.003281      0.008398
     -1.36775      4.42873      5.19899         0.011201     -0.003823     -0.008624
     -1.37570      4.42699     12.00161        -0.001100      0.001696      0.005189
     -1.36920      4.46470     18.94775         0.010068      0.005541      0.004735
      3.17505      3.41053      1.75961        -0.004263     -0.007758     -0.003883
      3.14344      3.41184      8.72554        -0.000762      0.001864     -0.000535
      3.15316      3.39115     15.51626        -0.001667     -0.009199     -0.005138
      1.62440      4.88124      5.21828         0.000941      0.009733      0.004753
      1.63390      4.86059     12.00898         0.000513     -0.001224      0.000601
      1.60243      4.86184     18.97494         0.003441      0.010755      0.004066
      0.05034      0.00417      1.60392         0.009637     -0.003141     -0.008851
      0.00535      0.00199      8.26601        -0.000357     -0.003188      0.004002
     -4.79210      8.26935     15.79702        -0.001942     -0.001459     -0.014640
      0.01752      0.00302      4.93764         0.002001      0.001521      0.010349
     -4.78006      8.27043     12.46861        -0.000051      0.003152     -0.000125
     -0.04914     -0.00421     19.13065        -0.011475      0.002989      0.013090
      1.20395      2.13596      1.78086         0.002362      0.003980      0.001113
      1.18790      2.04290      8.65488         0.000246      0.000250     -0.000271
      1.18365      2.07212     15.55281         0.003593      0.001728      0.001447
      3.59385      6.20032      5.18175        -0.003175     -0.002107     -0.000863
      3.58957      6.22951     12.07969         0.000044     -0.000691      0.000138
      3.57361      6.13615     18.95362        -0.001971     -0.004178     -0.001352
      7.18590     -0.00842      1.71978        -0.001179      0.002164     -0.003362
      7.19616      0.00089      8.63971         0.003381     -0.000269     -0.001075
      7.14138      0.00387     15.53211         0.000283      0.000035      0.003712
      2.41230     -0.00387      5.20240        -0.000674      0.000517     -0.003452
     -2.41877      8.27157     12.09492        -0.003041      0.000700      0.000547
      2.36755      0.00844     19.01488         0.001222     -0.001535      0.003272
     -3.56033      6.15259      1.76341         0.000340     -0.001292      0.000721
      5.95510      6.22453      8.64696         0.001113     -0.002631      0.000078
     -3.58191      6.20623     15.54022         0.002069      0.001102      0.001494
     -1.19266      2.06617      5.19434        -0.002874     -0.001261     -0.001353
     -1.17765      2.04791     12.08757        -0.001438      0.002525     -0.000138
     -1.21433      2.11999     18.97114        -0.000709      0.001066     -0.000937
     -0.01258      5.49169      6.92683        -0.001344      0.002202     -0.000033
     -0.00919      5.50375     13.81152        -0.000649     -0.003496      0.002306
     -0.02611      5.49507      0.00908        -0.003254      0.001361     -0.000933
      4.78671      2.76873      6.92300         0.000638      0.003615     -0.002546
      4.79015      2.78076     13.80769         0.001228     -0.002380      0.000274
      4.80370      2.77737     20.72550         0.003109     -0.001413      0.000696
      4.75288      2.70864      3.47362        -0.000658     -0.002215     -0.005476
      4.76863      2.74201     10.40392        -0.001877     -0.001551      0.000384
      4.76249      2.73614     17.27510        -0.001663      0.003838      0.001132
      0.01502      5.53627      3.45943         0.001683     -0.003973     -0.001066
      0.00877      5.53047     10.33061         0.002100      0.001761     -0.000141
      0.02466      5.56391     17.26093         0.000979      0.002296      0.005813
      3.66634      0.24727      1.72814         0.009750      0.004604      0.005873
      3.67840      0.24939      8.63899        -0.001187      0.002846      0.002728
      3.66325      0.25052     15.55439         0.001841      0.007041      0.015762
      1.11425      8.02186      5.18018        -0.002313     -0.000043     -0.014444
      1.09913      8.02303     12.09557        -0.001015      0.000974     -0.004970
      1.11128      8.02513     19.00634        -0.009931     -0.000024     -0.006387
      7.50838      3.04181      1.73415        -0.006114      0.000765      0.006111
      7.50001      3.05801      8.64753        -0.001537     -0.005292      0.001487
      7.49873      3.06369     15.55415         0.005714      0.001120      0.014270
     -2.72105      5.20876      5.18033        -0.011291     -0.005283     -0.012024
     -2.72249      5.21448     12.08706        -0.003423      0.001601     -0.002446
     -2.73079      5.23072     19.00042         0.000979     -0.003574     -0.007142
      3.16111      4.97292      1.70958         0.000004     -0.001943      0.007754
      3.15476      4.97145      8.63319         0.000676     -0.004912      0.000306
      3.15278      4.95291     15.53197         0.000105      0.000459      0.009094
      1.62470      3.31948      5.20253         0.005566     -0.002262     -0.007499
      1.62264      3.30100     12.10142         0.002849      0.002435     -0.002329
      1.61641      3.29953     19.02502         0.005746     -0.001552     -0.007308
      0.05446      0.00736      3.95846        -0.000048     -0.000557     -0.007711
     -4.78439      8.27063     13.44672        -0.002591     -0.000735     -0.000537
      9.10356     -0.03734     20.02321         0.004421      0.001207     -0.013889
      0.44823      0.03715      0.71075        -0.002512     -0.000938      0.009623
      0.00959      0.00183      7.28798         0.002663      0.000693     -0.003178
     -4.82922      8.26504     16.77611        -0.000042      0.000527      0.011809
 -----------------------------------------------------------------------------------
    total drift:                                0.001449     -0.000769     -0.000813


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -934.63255743 eV

  energy  without entropy=     -934.63255743  energy(sigma->0) =     -934.63255743
 
 d Force =-0.4356288E-05[-0.388E-04, 0.301E-04]  d Energy =-0.3831097E-05-0.525E-06
 d Force =-0.1027651E+00[-0.103E+00,-0.103E+00]  d Ewald  =-0.1027686E+00 0.345E-05


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.04: real time    0.04


--------------------------------------------------------------------------------------------------------


 stress matrix after NEB project (eV)
    -46.86088      0.52769     -0.02502
      0.52769    -43.80714     -0.27119
     -0.02502     -0.27119    -45.81241
  FORCES: max atom, RMS     0.025044    0.009238
  FORCE total and by dimension    0.106141    0.017639
  Stress total and by dimension   78.832031   46.860878


--------------------------------------------------------------------------------------------------------


    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   :      61327.66 KBytes
  max/ min on nodes  :       5747.41       4789.02

    ORTHCH:  cpu time    0.24: real time    0.25
     LOOP+:  cpu time    9.18: real time    9.22


----------------------------------------- Iteration   95(   1)  ---------------------------------------


    POTLOK:  cpu time    0.03: real time    0.03
    SETDIJ:  cpu time    0.01: real time    0.01
     EDDAV:  cpu time    1.85: real time    1.86
       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    1.94: real time    1.95

 eigenvalue-minimisations  :  4248
 total energy-change (2. order) : 0.5673808E-04  (-0.3079525E-02)
 number of electron     863.9999969 magnetization 
 augmentation part      122.8606870 magnetization 

 Broyden mixing:
  rms(total) = 0.39045E-02    rms(broyden)= 0.38887E-02
  rms(prec ) = 0.39809E-02
  weight for this iteration     100.00

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      3158.96111844
  Ewald energy   TEWEN  =    -49543.50701348
  -Hartree energ DENC   =    -17288.26070304
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      3631.58893564
  PAW double counting   =    101758.33438687  -101754.59184254
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -8039.84366750
  atomic energy  EATOM  =     67142.68628395
  ---------------------------------------------------
  free energy    TOTEN  =      -934.63250167 eV

  energy without entropy =     -934.63250167  energy(sigma->0) =     -934.63250167


--------------------------------------------------------------------------------------------------------




----------------------------------------- Iteration   95(   2)  ---------------------------------------


    POTLOK:  cpu time    0.03: real time    0.03
    SETDIJ:  cpu time    0.01: real time    0.01
    EDDIAG:  cpu time    0.34: real time    0.34
  RMM-DIIS:  cpu time    0.73: real time    0.73
    ORTHCH:  cpu time    0.11: 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    1.27: real time    1.28

 eigenvalue-minimisations  :  4176
 total energy-change (2. order) :-0.7128787E-04  (-0.8342998E-04)
 number of electron     863.9999969 magnetization 
 augmentation part      122.8607203 magnetization 

 Broyden mixing:
  rms(total) = 0.14763E-02    rms(broyden)= 0.14708E-02
  rms(prec ) = 0.15492E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.9962
  0.9962

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      3158.96111844
  Ewald energy   TEWEN  =    -49543.50701348
  -Hartree energ DENC   =    -17288.23937995
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      3631.58749866
  PAW double counting   =    101756.53314630  -101752.79055898
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -8039.86366791
  atomic energy  EATOM  =     67142.68628395
  ---------------------------------------------------
  free energy    TOTEN  =      -934.63257296 eV

  energy without entropy =     -934.63257296  energy(sigma->0) =     -934.63257296


--------------------------------------------------------------------------------------------------------




----------------------------------------- Iteration   95(   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    0.83: 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    0.05: real time    0.05
    MIXING:  cpu time    0.00: real time    0.00
    --------------------------------------------
      LOOP:  cpu time    1.38: real time    1.38

 eigenvalue-minimisations  :  4695
 total energy-change (2. order) : 0.5061622E-05  (-0.2614487E-05)
 number of electron     863.9999969 magnetization 
 augmentation part      122.8606863 magnetization 

 Broyden mixing:
  rms(total) = 0.91702E-03    rms(broyden)= 0.91622E-03
  rms(prec ) = 0.96806E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.6522
  1.0628  2.2415

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      3158.96111844
  Ewald energy   TEWEN  =    -49543.50701348
  -Hartree energ DENC   =    -17288.23766262
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      3631.58747391
  PAW double counting   =    101756.10522249  -101752.36230144
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -8039.86568914
  atomic energy  EATOM  =     67142.68628395
  ---------------------------------------------------
  free energy    TOTEN  =      -934.63256790 eV

  energy without entropy =     -934.63256790  energy(sigma->0) =     -934.63256790


--------------------------------------------------------------------------------------------------------




----------------------------------------- Iteration   95(   4)  ---------------------------------------


    POTLOK:  cpu time    0.03: real time    0.03
    SETDIJ:  cpu time    0.01: real time    0.01
    EDDIAG:  cpu time    0.43: real time    0.43
  RMM-DIIS:  cpu time    0.64: real time    0.64
    ORTHCH:  cpu time    0.12: real time    0.12
       DOS:  cpu time    0.00: real time    0.00
    CHARGE:  cpu time    0.04: real time    0.04
    MIXING:  cpu time    0.00: real time    0.00
    --------------------------------------------
      LOOP:  cpu time    1.27: real time    1.28

 eigenvalue-minimisations  :  3599
 total energy-change (2. order) : 0.1658787E-05  (-0.1212795E-05)
 number of electron     863.9999969 magnetization 
 augmentation part      122.8606194 magnetization 

 Broyden mixing:
  rms(total) = 0.28009E-03    rms(broyden)= 0.27972E-03
  rms(prec ) = 0.29674E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.3338
  2.2759  0.9944  0.7311

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      3158.96111844
  Ewald energy   TEWEN  =    -49543.50701348
  -Hartree energ DENC   =    -17288.23728646
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      3631.58756772
  PAW double counting   =    101755.47878223  -101751.73524812
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -8039.86677051
  atomic energy  EATOM  =     67142.68628395
  ---------------------------------------------------
  free energy    TOTEN  =      -934.63256624 eV

  energy without entropy =     -934.63256624  energy(sigma->0) =     -934.63256624


--------------------------------------------------------------------------------------------------------




----------------------------------------- Iteration   95(   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    0.45: real time    0.45
    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  :  2448
 total energy-change (2. order) : 0.1948501E-06  (-0.4906496E-07)
 number of electron     863.9999969 magnetization 
 augmentation part      122.8606194 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      3158.96111844
  Ewald energy   TEWEN  =    -49543.50701348
  -Hartree energ DENC   =    -17288.23607051
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      3631.58748004
  PAW double counting   =    101755.41583118  -101751.67222382
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -8039.86797183
  atomic energy  EATOM  =     67142.68628395
  ---------------------------------------------------
  free energy    TOTEN  =      -934.63256604 eV

  energy without entropy =     -934.63256604  energy(sigma->0) =     -934.63256604


--------------------------------------------------------------------------------------------------------




 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 -71.5074       2 -71.4704       3 -71.4824       4 -71.4824       5 -71.4708
       6 -71.5077       7 -71.5057       8 -71.4622       9 -71.4938      10 -71.4938
      11 -71.4625      12 -71.5060      13 -71.4986      14 -71.4622      15 -71.5078
      16 -71.5078      17 -71.4624      18 -71.4988      19 -71.4734      20 -71.4960
      21 -71.5025      22 -71.5025      23 -71.4957      24 -71.4730      25 -71.4904
      26 -71.4893      27 -71.5294      28 -71.5291      29 -71.4892      30 -71.4901
      31 -71.5017      32 -71.4844      33 -71.5119      34 -71.5118      35 -71.4843
      36 -71.5016      37 -71.7473      38 -71.7337      39 -71.6945      40 -71.6938
      41 -71.7332      42 -71.7470      43 -71.7342      44 -71.7311      45 -71.7074
      46 -71.7068      47 -71.7308      48 -71.7337      49 -71.7069      50 -71.7348
      51 -71.7085      52 -71.7079      53 -71.7344      54 -71.7065      55 -71.6927
      56 -71.7002      57 -71.6977      58 -71.6982      59 -71.7001      60 -71.6928
      61 -71.7484      62 -71.6938      63 -71.6936      64 -71.6938      65 -71.6941
      66 -71.7489      67 -71.7337      68 -71.6932      69 -71.6941      70 -71.6943
      71 -71.6934      72 -71.7342      73 -71.3086      74 -71.0913      75 -71.1486
      76 -71.1487      77 -71.0914      78 -71.3090      79 -44.6562      80 -44.5933
      81 -44.6184      82 -44.6184      83 -44.5935      84 -44.6565      85 -44.7005
      86 -44.6014      87 -44.6131      88 -44.6130      89 -44.6016      90 -44.7008
      91 -44.6204      92 -44.5910      93 -44.6294      94 -44.6295      95 -44.5909
      96 -44.6204      97 -44.7961      98 -44.9536      99 -44.8756     100 -44.9532
     101 -44.7956     102 -44.8753     103 -44.8293     104 -44.8678     105 -44.9018
     106 -44.9023     107 -44.8680     108 -44.8298     109 -86.5535     110 -86.5458
     111 -86.5379     112 -86.5380     113 -86.5458     114 -86.5535     115 -86.5770
     116 -86.5419     117 -86.5373     118 -86.5373     119 -86.5419     120 -86.5773
     121 -86.5653     122 -86.5406     123 -86.5455     124 -86.5455     125 -86.5408
     126 -86.5653     127 -35.7966     128 -35.7689     129 -36.1932     130 -36.1930
     131 -35.7694     132 -35.7969
 
 
 
 E-fermi :   2.0529     XC(G=0): -10.0062     alpha+bet :-11.5698


 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -36.0603      2.00000
      2     -36.0599      2.00000
      3     -36.0169      2.00000
      4     -36.0164      2.00000
      5     -35.9907      2.00000
      6     -35.9903      2.00000
      7     -35.9892      2.00000
      8     -35.9889      2.00000
      9     -35.9483      2.00000
     10     -35.9478      2.00000
     11     -35.9182      2.00000
     12     -35.9177      2.00000
     13     -35.8199      2.00000
     14     -35.8196      2.00000
     15     -35.7844      2.00000
     16     -35.7842      2.00000
     17     -35.7523      2.00000
     18     -35.7523      2.00000
     19     -35.7499      2.00000
     20     -35.7498      2.00000
     21     -35.7415      2.00000
     22     -35.7415      2.00000
     23     -35.7376      2.00000
     24     -35.7375      2.00000
     25     -35.7249      2.00000
     26     -35.7240      2.00000
     27     -35.7171      2.00000
     28     -35.7169      2.00000
     29     -35.7145      2.00000
     30     -35.7135      2.00000
     31     -18.3184      2.00000
     32     -18.2983      2.00000
     33     -18.2955      2.00000
     34     -18.2835      2.00000
     35     -18.2705      2.00000
     36     -18.2581      2.00000
     37     -18.2554      2.00000
     38     -18.2476      2.00000
     39     -18.2469      2.00000
     40     -18.2241      2.00000
     41     -18.2206      2.00000
     42     -18.1695      2.00000
     43     -18.1669      2.00000
     44     -18.1581      2.00000
     45     -18.1514      2.00000
     46     -18.1513      2.00000
     47     -18.0730      2.00000
     48     -18.0640      2.00000
     49     -17.5637      2.00000
     50     -17.4506      2.00000
     51     -17.4438      2.00000
     52     -17.3004      2.00000
     53     -17.2927      2.00000
     54     -17.2752      2.00000
     55     -17.2439      2.00000
     56     -17.2412      2.00000
     57     -17.2341      2.00000
     58     -17.2339      2.00000
     59     -17.2301      2.00000
     60     -17.2288      2.00000
     61     -17.2104      2.00000
     62     -17.1834      2.00000
     63     -17.1829      2.00000
     64     -17.1807      2.00000
     65     -17.1789      2.00000
     66     -17.1751      2.00000
     67     -17.1601      2.00000
     68     -17.1484      2.00000
     69     -17.1328      2.00000
     70     -17.1136      2.00000
     71     -17.1078      2.00000
     72     -17.1021      2.00000
     73     -17.0881      2.00000
     74     -17.0837      2.00000
     75     -17.0816      2.00000
     76     -17.0811      2.00000
     77     -17.0780      2.00000
     78     -17.0721      2.00000
     79     -17.0708      2.00000
     80     -17.0554      2.00000
     81     -17.0517      2.00000
     82     -17.0465      2.00000
     83     -17.0439      2.00000
     84     -17.0380      2.00000
     85     -17.0352      2.00000
     86     -17.0286      2.00000
     87     -17.0269      2.00000
     88     -17.0038      2.00000
     89     -16.9919      2.00000
     90     -16.9622      2.00000
     91     -16.9606      2.00000
     92     -16.9511      2.00000
     93     -16.9343      2.00000
     94     -16.9269      2.00000
     95     -16.9220      2.00000
     96     -16.9193      2.00000
     97     -16.9099      2.00000
     98     -16.8972      2.00000
     99     -16.8938      2.00000
    100     -16.8892      2.00000
    101     -16.8867      2.00000
    102     -16.8836      2.00000
    103     -16.8799      2.00000
    104     -16.8769      2.00000
    105     -16.8740      2.00000
    106     -16.8677      2.00000
    107     -16.8642      2.00000
    108     -16.8627      2.00000
    109     -16.8579      2.00000
    110     -16.8519      2.00000
    111     -16.8513      2.00000
    112     -16.8473      2.00000
    113     -16.8444      2.00000
    114     -16.8429      2.00000
    115     -16.8366      2.00000
    116     -16.8048      2.00000
    117     -16.8044      2.00000
    118     -16.7922      2.00000
    119     -16.7834      2.00000
    120     -16.7775      2.00000
    121     -16.7731      2.00000
    122     -16.7362      2.00000
    123     -16.7306      2.00000
    124     -16.6995      2.00000
    125     -16.6967      2.00000
    126     -16.6951      2.00000
    127     -16.6882      2.00000
    128     -16.6850      2.00000
    129     -16.6842      2.00000
    130     -16.6760      2.00000
    131     -16.6462      2.00000
    132     -16.6445      2.00000
    133     -16.6385      2.00000
    134     -16.6304      2.00000
    135     -16.6147      2.00000
    136     -16.6135      2.00000
    137     -16.5986      2.00000
    138     -16.5947      2.00000
    139     -15.5857      2.00000
    140     -15.4425      2.00000
    141     -15.4421      2.00000
    142     -15.4336      2.00000
    143     -15.4237      2.00000
    144     -15.3884      2.00000
    145     -15.3812      2.00000
    146     -15.3803      2.00000
    147     -15.3715      2.00000
    148     -15.3567      2.00000
    149     -15.3523      2.00000
    150     -15.3467      2.00000
    151     -15.3243      2.00000
    152     -15.3188      2.00000
    153     -15.3140      2.00000
    154     -15.3066      2.00000
    155     -15.2497      2.00000
    156     -15.2445      2.00000
    157     -15.2383      2.00000
    158     -15.2356      2.00000
    159     -15.2282      2.00000
    160     -15.2252      2.00000
    161     -15.2183      2.00000
    162     -15.2040      2.00000
    163     -15.2035      2.00000
    164     -15.1925      2.00000
    165     -15.1898      2.00000
    166     -15.1881      2.00000
    167     -15.1811      2.00000
    168     -15.1785      2.00000
    169     -15.1723      2.00000
    170     -15.1692      2.00000
    171     -15.1686      2.00000
    172     -15.1624      2.00000
    173     -15.1448      2.00000
    174     -15.1417      2.00000
    175     -15.1096      2.00000
    176     -15.1011      2.00000
    177     -15.0923      2.00000
    178     -15.0877      2.00000
    179     -15.0843      2.00000
    180     -15.0835      2.00000
    181     -15.0807      2.00000
    182     -15.0579      2.00000
    183     -15.0566      2.00000
    184     -15.0428      2.00000
    185     -15.0407      2.00000
    186     -15.0363      2.00000
    187     -15.0341      2.00000
    188     -15.0151      2.00000
    189     -15.0113      2.00000
    190     -14.9610      2.00000
    191     -14.9515      2.00000
    192     -14.9498      2.00000
    193     -14.9327      2.00000
    194     -14.7975      2.00000
    195     -14.7437      2.00000
    196     -14.7189      2.00000
    197     -14.6559      2.00000
    198     -14.6427      2.00000
    199      -5.3270      2.00000
    200      -5.1832      2.00000
    201      -5.1755      2.00000
    202      -5.0001      2.00000
    203      -4.9963      2.00000
    204      -4.9337      2.00000
    205      -4.9249      2.00000
    206      -4.9140      2.00000
    207      -4.9063      2.00000
    208      -4.9054      2.00000
    209      -4.8944      2.00000
    210      -4.8520      2.00000
    211      -4.8445      2.00000
    212      -4.8264      2.00000
    213      -4.8223      2.00000
    214      -4.8206      2.00000
    215      -4.8178      2.00000
    216      -4.8152      2.00000
    217      -3.2828      2.00000
    218      -3.1322      2.00000
    219      -3.0796      2.00000
    220      -3.0732      2.00000
    221      -3.0350      2.00000
    222      -3.0210      2.00000
    223      -3.0191      2.00000
    224      -3.0179      2.00000
    225      -3.0014      2.00000
    226      -2.9943      2.00000
    227      -2.9940      2.00000
    228      -2.9779      2.00000
    229      -2.9772      2.00000
    230      -2.9730      2.00000
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    455       8.8665      0.00000
    456       8.8666      0.00000
    457       8.8924      0.00000
    458       8.9050      0.00000
    459       8.9212      0.00000
    460       8.9313      0.00000
    461       8.9413      0.00000
    462       8.9760      0.00000
    463       8.9800      0.00000
    464       8.9906      0.00000
    465       9.0280      0.00000
    466       9.0728      0.00000
    467       9.0742      0.00000
    468       9.0893      0.00000
    469       9.1296      0.00000
    470       9.1465      0.00000
    471       9.1474      0.00000
    472       9.1588      0.00000
    473       9.1608      0.00000
    474       9.1765      0.00000
    475       9.2184      0.00000
    476       9.2247      0.00000
    477       9.2334      0.00000
    478       9.2445      0.00000
    479       9.2615      0.00000
    480       9.2816      0.00000
    481       9.3055      0.00000
    482       9.3228      0.00000
    483       9.3255      0.00000
    484       9.3450      0.00000
    485       9.3537      0.00000
    486       9.3539      0.00000
    487       9.3663      0.00000
    488       9.3752      0.00000
    489       9.3896      0.00000
    490       9.4061      0.00000
    491       9.4105      0.00000
    492       9.4156      0.00000
    493       9.4350      0.00000
    494       9.4367      0.00000
    495       9.4438      0.00000
    496       9.4464      0.00000
    497       9.4579      0.00000
    498       9.4645      0.00000
    499       9.4767      0.00000
    500       9.4862      0.00000
    501       9.4943      0.00000
    502       9.5020      0.00000
    503       9.5174      0.00000
    504       9.5490      0.00000
    505       9.5564      0.00000
    506       9.5788      0.00000
    507       9.5847      0.00000
    508       9.6123      0.00000
    509       9.6426      0.00000
    510       9.6513      0.00000
    511       9.6732      0.00000
    512       9.6917      0.00000
    513       9.7085      0.00000
    514       9.7154      0.00000
    515       9.7336      0.00000
    516       9.7505      0.00000
    517       9.7637      0.00000
    518       9.7839      0.00000
    519       9.8062      0.00000
    520       9.8353      0.00000
    521       9.8410      0.00000
    522       9.8672      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
 12.376 -15.074   0.024  -0.065  -0.044  -0.030   0.081   0.055
-15.074  18.381  -0.030   0.082   0.056   0.038  -0.104  -0.070
  0.024  -0.030  -8.567   0.025   0.020  10.309  -0.034  -0.027
 -0.065   0.082   0.025  -8.642  -0.054  -0.034  10.409   0.073
 -0.044   0.056   0.020  -0.054  -8.600  -0.027   0.073  10.353
 -0.030   0.038  10.309  -0.034  -0.027 -12.255   0.046   0.037
  0.081  -0.104  -0.034  10.409   0.073   0.046 -12.389  -0.098
  0.055  -0.070  -0.027   0.073  10.353   0.037  -0.098 -12.314
 total augmentation occupancy for first ion, spin component:           1
  2.917   0.521  -0.089   0.245   0.169  -0.038   0.108   0.074
  0.521   0.138  -0.084   0.229   0.157  -0.021   0.060   0.041
 -0.089  -0.084   2.209  -0.037  -0.044   0.262  -0.036  -0.031
  0.245   0.229  -0.037   2.372   0.112  -0.036   0.374   0.081
  0.169   0.157  -0.044   0.112   2.264  -0.031   0.081   0.309
 -0.038  -0.021   0.262  -0.036  -0.031   0.035  -0.011  -0.009
  0.108   0.060  -0.036   0.374   0.081  -0.011   0.069   0.024
  0.074   0.041  -0.031   0.081   0.309  -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    0.44: real time    0.44
    STRESS:  cpu time    1.33: real time    1.34
    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  3158.96112  3158.96112  3158.96112
  Ewald  -16826.21728-16858.36465-15859.39392    16.87761    40.98729   -43.95511
  Hartree  5625.33880  5606.58649  6056.30801     8.46001    23.61151    -7.82500
  E(xc)   -4053.12987 -4053.27335 -4048.55052     0.05998     0.03080    -0.27537
  Local   -2060.18412 -2015.32302 -3379.62977   -24.49962   -64.49240    34.59364
  n-local -2180.15278 -2180.97753 -2195.68886    -0.17773     0.48690     0.89783
  augment  1163.90633  1164.40007  1164.16417     0.00117    -0.06031     1.01119
  Kinetic 15124.60989 15134.15914 15058.00235    -0.18482    -0.82058    15.51827
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total     -46.86791   -43.83172   -45.82743     0.53659    -0.25678    -0.03457
  in kB     -45.83087   -42.86186   -44.81340     0.52472    -0.25110    -0.03381
  external pressure =      -44.50 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
 -----------------------------------------------------------------------------------------------
   0.861E+02 -.127E+01 0.100E+03   -.104E+03 0.110E+02 -.127E+03   0.179E+02 -.977E+01 0.264E+02   -.379E-03 0.667E-03 -.808E-03
   0.850E+02 -.229E+01 0.915E+02   -.101E+03 0.134E+02 -.119E+03   0.158E+02 -.111E+02 0.275E+02   0.189E-03 0.637E-03 -.110E-02
   0.937E+02 0.544E+01 0.112E+03   -.112E+03 0.334E+01 -.138E+03   0.184E+02 -.878E+01 0.267E+02   0.986E-03 0.321E-03 0.737E-03
   -.937E+02 -.544E+01 -.112E+03   0.112E+03 -.334E+01 0.138E+03   -.184E+02 0.878E+01 -.267E+02   -.973E-03 -.308E-03 -.628E-03
   -.850E+02 0.229E+01 -.915E+02   0.101E+03 -.134E+02 0.119E+03   -.158E+02 0.111E+02 -.275E+02   -.108E-03 -.610E-03 0.119E-02
   -.861E+02 0.127E+01 -.100E+03   0.104E+03 -.110E+02 0.127E+03   -.179E+02 0.976E+01 -.264E+02   0.484E-03 -.673E-03 0.881E-03
   -.437E+02 0.731E+02 0.999E+02   0.430E+02 -.921E+02 -.128E+03   0.654E+00 0.190E+02 0.278E+02   0.316E-03 -.345E-03 -.425E-03
   -.402E+02 0.728E+02 0.927E+02   0.384E+02 -.916E+02 -.121E+03   0.181E+01 0.188E+02 0.278E+02   0.182E-03 -.104E-03 -.899E-04
   -.510E+02 0.770E+02 0.112E+03   0.516E+02 -.965E+02 -.139E+03   -.600E+00 0.195E+02 0.271E+02   0.116E-02 -.128E-02 -.335E-03
   0.510E+02 -.770E+02 -.112E+03   -.516E+02 0.965E+02 0.139E+03   0.602E+00 -.195E+02 -.271E+02   -.121E-02 0.126E-02 0.376E-03
   0.402E+02 -.728E+02 -.927E+02   -.384E+02 0.916E+02 0.121E+03   -.180E+01 -.188E+02 -.278E+02   -.238E-03 0.147E-03 0.175E-03
   0.437E+02 -.731E+02 -.999E+02   -.430E+02 0.921E+02 0.128E+03   -.654E+00 -.190E+02 -.278E+02   -.394E-03 0.319E-03 0.327E-03
   -.426E+02 -.773E+02 0.990E+02   0.600E+02 0.864E+02 -.126E+03   -.174E+02 -.905E+01 0.275E+02   -.284E-03 0.374E-03 0.228E-03
   -.438E+02 -.719E+02 0.926E+02   0.612E+02 0.795E+02 -.120E+03   -.174E+02 -.766E+01 0.278E+02   -.100E-03 0.328E-04 0.292E-04
   -.419E+02 -.844E+02 0.112E+03   0.590E+02 0.947E+02 -.139E+03   -.170E+02 -.103E+02 0.270E+02   -.241E-03 0.172E-03 0.675E-03
   0.419E+02 0.844E+02 -.112E+03   -.590E+02 -.947E+02 0.139E+03   0.170E+02 0.103E+02 -.270E+02   0.304E-03 -.176E-03 -.659E-03
   0.438E+02 0.719E+02 -.926E+02   -.612E+02 -.795E+02 0.120E+03   0.174E+02 0.766E+01 -.278E+02   0.155E-03 -.637E-04 -.853E-04
   0.426E+02 0.773E+02 -.990E+02   -.600E+02 -.864E+02 0.126E+03   0.174E+02 0.905E+01 -.275E+02   0.290E-03 -.427E-03 -.213E-03
   -.856E+02 -.183E+01 0.970E+02   0.101E+03 -.880E+01 -.125E+03   -.157E+02 0.106E+02 0.276E+02   0.475E-03 0.559E-03 0.129E-03
   -.103E+03 -.874E+01 0.106E+03   0.121E+03 -.304E+00 -.133E+03   -.179E+02 0.904E+01 0.268E+02   0.118E-02 0.121E-02 0.912E-03
   -.882E+02 -.456E+01 0.106E+03   0.104E+03 -.586E+01 -.134E+03   -.157E+02 0.104E+02 0.274E+02   -.131E-03 0.315E-03 0.584E-03
   0.882E+02 0.456E+01 -.106E+03   -.104E+03 0.585E+01 0.134E+03   0.157E+02 -.104E+02 -.274E+02   0.165E-03 -.317E-03 -.643E-03
   0.103E+03 0.874E+01 -.106E+03   -.121E+03 0.301E+00 0.133E+03   0.179E+02 -.904E+01 -.268E+02   -.118E-02 -.114E-02 -.983E-03
   0.856E+02 0.184E+01 -.970E+02   -.101E+03 0.880E+01 0.125E+03   0.157E+02 -.106E+02 -.276E+02   -.462E-03 -.532E-03 -.150E-03
   0.441E+02 -.774E+02 0.910E+02   -.431E+02 0.973E+02 -.118E+03   -.104E+01 -.199E+02 0.268E+02   0.449E-03 -.794E-03 -.368E-03
   0.593E+02 -.881E+02 0.105E+03   -.608E+02 0.109E+03 -.132E+03   0.147E+01 -.205E+02 0.264E+02   0.735E-03 -.590E-03 -.713E-03
   0.472E+02 -.802E+02 0.108E+03   -.482E+02 0.101E+03 -.135E+03   0.105E+01 -.203E+02 0.268E+02   0.612E-03 0.352E-03 -.368E-03
   -.472E+02 0.802E+02 -.108E+03   0.482E+02 -.101E+03 0.135E+03   -.104E+01 0.203E+02 -.267E+02   -.642E-03 -.434E-03 0.473E-03
   -.593E+02 0.881E+02 -.105E+03   0.607E+02 -.109E+03 0.132E+03   -.147E+01 0.205E+02 -.264E+02   -.806E-03 0.634E-03 0.580E-03
   -.441E+02 0.774E+02 -.910E+02   0.431E+02 -.972E+02 0.118E+03   0.104E+01 0.199E+02 -.268E+02   -.489E-03 0.847E-03 0.332E-03
   0.434E+02 0.758E+02 0.893E+02   -.609E+02 -.848E+02 -.116E+03   0.174E+02 0.900E+01 0.268E+02   -.452E-03 0.513E-04 -.501E-03
   0.456E+02 0.942E+02 0.106E+03   -.623E+02 -.106E+03 -.132E+03   0.167E+02 0.116E+02 0.265E+02   -.511E-03 0.472E-03 -.397E-03
   0.404E+02 0.815E+02 0.108E+03   -.568E+02 -.925E+02 -.135E+03   0.164E+02 0.109E+02 0.270E+02   -.128E-03 -.517E-04 0.363E-04
   -.404E+02 -.815E+02 -.108E+03   0.568E+02 0.924E+02 0.135E+03   -.164E+02 -.109E+02 -.270E+02   0.780E-04 -.164E-04 -.121E-03
   -.456E+02 -.942E+02 -.106E+03   0.623E+02 0.106E+03 0.132E+03   -.167E+02 -.116E+02 -.265E+02   0.627E-03 -.484E-03 0.405E-03
   -.434E+02 -.758E+02 -.893E+02   0.609E+02 0.848E+02 0.116E+03   -.174E+02 -.899E+01 -.268E+02   0.455E-03 -.761E-04 0.533E-03
   -.604E+02 -.289E+02 -.644E+01   0.858E+02 0.488E+02 0.686E+01   -.253E+02 -.199E+02 -.433E+00   0.557E-03 0.392E-03 -.781E-03
   -.644E+02 -.214E+02 -.960E+01   0.901E+02 0.403E+02 0.951E+01   -.257E+02 -.189E+02 0.924E-01   -.156E-03 -.757E-04 -.470E-03
   -.645E+02 -.279E+02 0.369E+01   0.904E+02 0.475E+02 -.309E+01   -.259E+02 -.196E+02 -.593E+00   0.111E-03 0.325E-03 0.489E-03
   0.645E+02 0.279E+02 -.371E+01   -.904E+02 -.475E+02 0.311E+01   0.259E+02 0.196E+02 0.593E+00   -.545E-04 -.290E-03 -.424E-03
   0.644E+02 0.214E+02 0.962E+01   -.901E+02 -.403E+02 -.953E+01   0.257E+02 0.189E+02 -.925E-01   0.136E-03 0.676E-04 0.411E-03
   0.604E+02 0.289E+02 0.644E+01   -.857E+02 -.488E+02 -.686E+01   0.253E+02 0.199E+02 0.433E+00   -.475E-03 -.317E-03 0.762E-03
   0.557E+02 -.451E+02 -.991E+00   -.856E+02 0.573E+02 0.670E+00   0.299E+02 -.122E+02 0.321E+00   0.271E-03 0.275E-03 0.878E-04
   0.515E+02 -.457E+02 -.539E+01   -.807E+02 0.586E+02 0.475E+01   0.292E+02 -.129E+02 0.635E+00   0.480E-04 -.299E-03 0.487E-03
   0.546E+02 -.402E+02 0.108E+02   -.843E+02 0.529E+02 -.108E+02   0.298E+02 -.127E+02 0.412E-01   0.348E-03 0.268E-03 0.641E-03
   -.545E+02 0.402E+02 -.108E+02   0.843E+02 -.528E+02 0.108E+02   -.298E+02 0.127E+02 -.412E-01   -.382E-03 -.223E-03 -.565E-03
   -.515E+02 0.457E+02 0.540E+01   0.807E+02 -.585E+02 -.476E+01   -.292E+02 0.129E+02 -.636E+00   -.134E-03 0.334E-03 -.538E-03
   -.557E+02 0.451E+02 0.979E+00   0.856E+02 -.573E+02 -.659E+00   -.299E+02 0.122E+02 -.319E+00   -.259E-03 -.282E-03 -.752E-04
   0.542E+01 0.661E+02 -.177E+01   -.167E+01 -.981E+02 0.187E+01   -.375E+01 0.321E+02 -.912E-01   0.148E-03 -.635E-03 -.514E-04
   0.130E+02 0.664E+02 -.524E+01   -.961E+01 -.982E+02 0.471E+01   -.341E+01 0.318E+02 0.536E+00   -.328E-03 -.395E-03 -.620E-03
   0.111E+02 0.687E+02 0.105E+02   -.695E+01 -.101E+03 -.106E+02   -.412E+01 0.319E+02 0.113E+00   -.115E-04 0.395E-03 0.247E-03
   -.111E+02 -.687E+02 -.105E+02   0.695E+01 0.101E+03 0.106E+02   0.412E+01 -.319E+02 -.114E+00   -.704E-05 -.463E-03 -.203E-03
   -.130E+02 -.664E+02 0.526E+01   0.960E+01 0.982E+02 -.473E+01   0.341E+01 -.318E+02 -.537E+00   0.343E-03 0.403E-03 0.552E-03
   -.541E+01 -.661E+02 0.177E+01   0.168E+01 0.981E+02 -.187E+01   0.374E+01 -.321E+02 0.909E-01   -.193E-03 0.721E-03 0.530E-04
   -.883E+02 0.140E+02 0.579E+01   0.117E+03 0.570E+00 -.729E+01   -.286E+02 -.145E+02 0.150E+01   0.594E-03 0.473E-03 -.936E-04
   -.888E+02 0.127E+02 -.970E+01   0.118E+03 0.196E+01 0.109E+02   -.287E+02 -.146E+02 -.118E+01   -.216E-03 -.774E-04 0.604E-03
   -.835E+02 0.114E+02 0.167E+02   0.112E+03 0.358E+01 -.183E+02   -.282E+02 -.150E+02 0.153E+01   -.256E-03 0.169E-03 0.102E-02
   0.835E+02 -.114E+02 -.167E+02   -.112E+03 -.359E+01 0.182E+02   0.282E+02 0.150E+02 -.153E+01   0.271E-03 -.770E-04 -.988E-03
   0.888E+02 -.127E+02 0.971E+01   -.118E+03 -.195E+01 -.109E+02   0.287E+02 0.146E+02 0.118E+01   0.184E-03 0.119E-03 -.659E-03
   0.884E+02 -.140E+02 -.582E+01   -.117E+03 -.557E+00 0.732E+01   0.286E+02 0.145E+02 -.151E+01   -.700E-03 -.510E-03 0.632E-04
   0.353E+02 -.738E+02 -.127E+02   -.625E+02 0.902E+02 0.140E+02   0.273E+02 -.164E+02 -.137E+01   -.519E-03 0.887E-04 -.103E-02
   0.342E+02 -.822E+02 -.147E+02   -.613E+02 0.997E+02 0.166E+02   0.270E+02 -.175E+02 -.188E+01   -.209E-03 0.392E-03 -.102E-02
   0.311E+02 -.803E+02 0.664E+01   -.583E+02 0.975E+02 -.681E+01   0.272E+02 -.171E+02 0.174E+00   -.438E-03 0.272E-03 0.178E-03
   -.311E+02 0.803E+02 -.666E+01   0.583E+02 -.975E+02 0.683E+01   -.272E+02 0.171E+02 -.176E+00   0.473E-03 -.369E-03 -.944E-04
   -.342E+02 0.822E+02 0.148E+02   0.613E+02 -.997E+02 -.166E+02   -.270E+02 0.175E+02 0.188E+01   0.215E-03 -.437E-03 0.100E-02
   -.353E+02 0.737E+02 0.127E+02   0.626E+02 -.902E+02 -.140E+02   -.273E+02 0.164E+02 0.137E+01   0.479E-03 -.100E-03 0.978E-03
   0.458E+02 0.669E+02 -.476E+01   -.464E+02 -.988E+02 0.557E+01   0.597E+00 0.318E+02 -.813E+00   0.683E-03 -.339E-03 -.381E-03
   0.540E+02 0.699E+02 -.143E+02   -.557E+02 -.102E+03 0.162E+02   0.163E+01 0.321E+02 -.185E+01   0.657E-04 0.793E-04 -.236E-03
   0.544E+02 0.699E+02 0.934E+01   -.557E+02 -.102E+03 -.972E+01   0.129E+01 0.322E+02 0.377E+00   -.809E-04 -.303E-03 0.492E-03
   -.544E+02 -.699E+02 -.933E+01   0.557E+02 0.102E+03 0.972E+01   -.129E+01 -.322E+02 -.378E+00   0.159E-03 0.248E-03 -.451E-03
   -.540E+02 -.699E+02 0.144E+02   0.557E+02 0.102E+03 -.162E+02   -.163E+01 -.321E+02 0.185E+01   -.258E-04 -.146E-03 0.200E-03
   -.458E+02 -.669E+02 0.476E+01   0.464E+02 0.988E+02 -.557E+01   -.596E+00 -.318E+02 0.815E+00   -.653E-03 0.440E-03 0.369E-03
   0.211E+02 0.246E+01 -.455E+02   -.345E+02 -.356E+01 0.762E+02   0.135E+02 0.109E+01 -.307E+02   0.109E-03 0.655E-04 -.640E-03
   -.306E+00 -.111E+00 -.488E+02   0.160E+00 0.105E+00 0.814E+02   0.145E+00 0.407E-02 -.326E+02   0.149E-03 -.945E-04 -.198E-03
   -.165E+01 -.287E+00 0.363E+02   0.293E+01 0.461E+00 -.686E+02   -.128E+01 -.175E+00 0.323E+02   0.183E-03 -.341E-03 0.186E-04
   0.164E+01 0.287E+00 -.363E+02   -.291E+01 -.462E+00 0.686E+02   0.127E+01 0.176E+00 -.323E+02   -.166E-03 0.327E-03 -.118E-03
   0.303E+00 0.115E+00 0.488E+02   -.155E+00 -.109E+00 -.814E+02   -.148E+00 -.331E-02 0.326E+02   -.135E-03 0.922E-04 0.271E-03
   -.212E+02 -.248E+01 0.455E+02   0.347E+02 0.358E+01 -.761E+02   -.135E+02 -.110E+01 0.306E+02   -.182E-03 -.790E-04 0.758E-03
   0.996E+02 0.503E+02 -.897E+01   -.975E+02 -.506E+02 0.920E+01   -.200E+01 0.224E+00 -.229E+00   0.153E-03 -.136E-03 -.637E-03
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   -.995E+02 -.504E+02 0.896E+01   0.975E+02 0.506E+02 -.920E+01   0.200E+01 -.222E+00 0.229E+00   -.778E-04 0.109E-03 0.625E-03
   -.878E+02 0.685E+02 -.101E+02   0.873E+02 -.665E+02 0.999E+01   0.484E+00 -.208E+01 0.682E-01   0.657E-04 0.723E-04 -.304E-03
   -.980E+02 0.697E+02 -.250E+02   0.980E+02 -.675E+02 0.248E+02   0.336E-01 -.216E+01 0.179E+00   0.885E-04 0.986E-04 -.167E-03
   -.978E+02 0.662E+02 0.194E+02   0.973E+02 -.642E+02 -.193E+02   0.459E+00 -.197E+01 -.989E-01   0.163E-03 -.174E-03 0.354E-03
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   0.980E+02 -.697E+02 0.250E+02   -.980E+02 0.675E+02 -.249E+02   -.334E-01 0.216E+01 -.180E+00   -.874E-04 -.235E-04 0.839E-04
   0.878E+02 -.685E+02 0.101E+02   -.873E+02 0.665E+02 -.999E+01   -.486E+00 0.208E+01 -.704E-01   -.503E-04 -.263E-04 0.272E-03
   -.884E+01 -.111E+03 -.805E+01   0.746E+01 0.110E+03 0.849E+01   0.139E+01 0.155E+01 -.438E+00   -.106E-03 -.169E-03 -.937E-03
   -.113E+02 -.122E+03 -.249E+02   0.942E+01 0.121E+03 0.248E+02   0.184E+01 0.114E+01 0.121E+00   0.568E-04 -.204E-03 -.669E-03
   -.127E+02 -.116E+03 0.184E+02   0.112E+02 0.115E+03 -.183E+02   0.156E+01 0.135E+01 -.171E+00   -.227E-03 -.642E-04 0.129E-02
   0.127E+02 0.116E+03 -.185E+02   -.112E+02 -.115E+03 0.183E+02   -.156E+01 -.135E+01 0.170E+00   0.156E-03 0.684E-04 -.123E-02
   0.113E+02 0.122E+03 0.249E+02   -.941E+01 -.121E+03 -.248E+02   -.184E+01 -.114E+01 -.121E+00   -.101E-03 0.176E-03 0.616E-03
   0.882E+01 0.111E+03 0.805E+01   -.744E+01 -.110E+03 -.849E+01   -.139E+01 -.155E+01 0.439E+00   0.453E-04 0.135E-03 0.930E-03
   -.119E+01 -.470E+01 -.685E+02   0.117E+01 0.465E+01 0.685E+02   0.180E-01 0.500E-01 -.596E-01   0.810E-04 -.325E-04 -.838E-03
   0.118E+01 -.152E+01 -.311E+02   -.118E+01 0.145E+01 0.316E+02   -.578E-02 0.732E-01 -.467E+00   0.183E-03 -.146E-03 0.801E-03
   -.505E+01 -.717E+01 -.495E+02   0.493E+01 0.717E+01 0.497E+02   0.127E+00 0.137E-02 -.218E+00   -.139E-03 0.265E-04 -.302E-03
   -.116E+01 0.151E+01 0.311E+02   0.116E+01 -.143E+01 -.316E+02   0.506E-02 -.729E-01 0.468E+00   -.190E-03 0.145E-03 -.762E-03
   0.119E+01 0.471E+01 0.685E+02   -.117E+01 -.466E+01 -.685E+02   -.181E-01 -.501E-01 0.602E-01   -.827E-04 0.315E-04 0.875E-03
   0.505E+01 0.719E+01 0.495E+02   -.492E+01 -.719E+01 -.497E+02   -.127E+00 -.211E-02 0.218E+00   0.142E-03 -.163E-04 0.205E-03
   -.911E+01 -.535E+01 -.587E+02   0.887E+01 0.522E+01 0.590E+02   0.240E+00 0.127E+00 -.331E+00   0.340E-03 0.209E-03 -.128E-02
   0.669E+00 -.125E+01 -.494E+02   -.652E+00 0.125E+01 0.493E+02   -.197E-01 0.581E-02 0.311E-01   0.381E-03 0.586E-03 -.881E-04
   0.146E+01 0.418E+00 -.433E+02   -.146E+01 -.539E+00 0.434E+02   -.533E-02 0.125E+00 -.172E+00   0.197E-03 0.763E-04 0.996E-03
   -.150E+01 -.396E+00 0.433E+02   0.150E+01 0.518E+00 -.434E+02   0.646E-02 -.125E+00 0.172E+00   -.186E-03 -.731E-04 -.927E-03
   -.662E+00 0.126E+01 0.494E+02   0.645E+00 -.125E+01 -.494E+02   0.197E-01 -.584E-02 -.314E-01   -.374E-03 -.573E-03 -.403E-04
   0.914E+01 0.537E+01 0.586E+02   -.890E+01 -.524E+01 -.590E+02   -.241E+00 -.128E+00 0.331E+00   -.352E-03 -.205E-03 0.135E-02
   0.785E+01 0.397E+02 0.207E+00   -.873E+01 -.391E+02 -.145E+00   0.882E+00 -.583E+00 -.621E-01   0.206E-03 0.677E-04 -.156E-03
   0.917E+01 0.408E+02 -.671E+01   -.102E+02 -.400E+02 0.654E+01   0.107E+01 -.835E+00 0.171E+00   -.287E-03 -.121E-03 -.347E-03
   0.106E+02 0.401E+02 0.923E+01   -.117E+02 -.395E+02 -.914E+01   0.110E+01 -.620E+00 -.780E-01   -.351E-04 0.154E-03 0.538E-03
   -.106E+02 -.401E+02 -.923E+01   0.117E+02 0.395E+02 0.914E+01   -.110E+01 0.624E+00 0.776E-01   0.121E-04 -.367E-04 -.482E-03
   -.917E+01 -.408E+02 0.674E+01   0.102E+02 0.400E+02 -.657E+01   -.107E+01 0.838E+00 -.175E+00   0.274E-03 0.220E-03 0.291E-03
   -.784E+01 -.397E+02 -.212E+00   0.871E+01 0.392E+02 0.149E+00   -.882E+00 0.586E+00 0.629E-01   -.209E-03 0.218E-04 0.145E-03
   -.374E+02 -.104E+02 -.539E+01   0.375E+02 0.915E+01 0.527E+01   -.213E-01 0.130E+01 0.126E+00   -.200E-03 -.306E-04 -.380E-03
   -.393E+02 -.117E+02 -.783E+01   0.391E+02 0.103E+02 0.767E+01   0.175E+00 0.138E+01 0.163E+00   -.214E-03 0.112E-03 -.258E-03
   -.414E+02 -.134E+02 0.794E+01   0.414E+02 0.122E+02 -.787E+01   0.759E-01 0.119E+01 -.558E-01   0.154E-03 0.455E-04 0.282E-03
   0.414E+02 0.134E+02 -.795E+01   -.414E+02 -.122E+02 0.788E+01   -.789E-01 -.119E+01 0.564E-01   -.263E-03 -.107E-03 -.207E-03
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   0.375E+02 0.104E+02 0.540E+01   -.375E+02 -.914E+01 -.528E+01   0.178E-01 -.130E+01 -.128E+00   0.806E-04 -.188E-04 0.354E-03
   0.298E+02 -.298E+02 -.367E+01   -.287E+02 0.304E+02 0.356E+01   -.115E+01 -.603E+00 0.111E+00   0.174E-03 0.507E-05 0.857E-04
   0.302E+02 -.277E+02 -.759E+01   -.289E+02 0.282E+02 0.745E+01   -.130E+01 -.546E+00 0.138E+00   0.186E-03 -.194E-03 0.153E-03
   0.314E+02 -.295E+02 0.964E+01   -.303E+02 0.300E+02 -.952E+01   -.103E+01 -.473E+00 -.121E+00   0.145E-03 0.115E-03 0.628E-03
   -.314E+02 0.295E+02 -.965E+01   0.303E+02 -.300E+02 0.952E+01   0.104E+01 0.473E+00 0.123E+00   -.441E-04 -.150E-03 -.567E-03
   -.302E+02 0.277E+02 0.761E+01   0.289E+02 -.282E+02 -.747E+01   0.131E+01 0.545E+00 -.140E+00   -.107E-03 0.125E-03 -.209E-03
   -.298E+02 0.298E+02 0.364E+01   0.287E+02 -.304E+02 -.354E+01   0.115E+01 0.601E+00 -.109E+00   -.841E-04 -.709E-04 -.806E-04
   -.184E+01 -.180E+00 0.722E+02   0.213E+01 0.213E+00 -.800E+02   -.289E+00 -.327E-01 0.784E+01   -.200E-04 0.216E-04 -.891E-04
   0.392E+00 0.155E-01 -.706E+02   -.425E+00 -.141E-01 0.785E+02   0.311E-01 -.195E-02 -.789E+01   -.285E-04 0.916E-06 0.978E-04
   0.219E+02 0.113E+01 -.648E+02   -.251E+02 -.140E+01 0.718E+02   0.321E+01 0.267E+00 -.709E+01   0.187E-04 0.966E-06 0.189E-04
   -.219E+02 -.113E+01 0.648E+02   0.251E+02 0.140E+01 -.719E+02   -.320E+01 -.266E+00 0.710E+01   -.206E-04 -.133E-05 -.289E-04
   -.388E+00 -.165E-01 0.707E+02   0.421E+00 0.154E-01 -.785E+02   -.304E-01 0.167E-02 0.789E+01   0.304E-04 -.247E-05 -.939E-04
   0.185E+01 0.178E+00 -.722E+02   -.214E+01 -.210E+00 0.800E+02   0.290E+00 0.324E-01 -.784E+01   0.204E-04 -.224E-04 0.950E-04
 -----------------------------------------------------------------------------------------------
   0.563E-01 -.777E-02 0.266E-01   -.546E-13 -.940E-13 0.185E-12   -.548E-01 0.713E-02 -.278E-01   0.355E-04 0.360E-04 0.724E-04
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      2.80542      0.68337      0.50979        -0.012629      0.004127     -0.009210
      2.93492      0.74176      7.36839        -0.005121     -0.002505      0.000088
      2.79167      0.65551     14.33528         0.003327     -0.002194      0.002015
      1.98577      7.61695      6.39932        -0.003069      0.001257     -0.000903
      1.84249      7.53064     13.36614         0.006522      0.001660      0.001495
      1.97233      7.58911     20.22460         0.013319     -0.004685      0.010616
      7.49226      2.16669      0.45148         0.000907      0.002739     -0.001065
      7.43589      2.19132      7.36057        -0.002060      0.008787      0.003066
      7.53768      2.14112     14.30430        -0.001509     -0.010550     -0.010611
     -2.76009      6.13126      6.43022         0.001738      0.011217      0.010671
     -2.65845      6.08110     13.37401         0.002891     -0.008179     -0.002404
     -2.71469      6.10577     20.28310        -0.000954     -0.002363      0.001093
      3.95568      5.39359      0.44345         0.003860      0.006477      0.005667
      3.95204      5.34216      7.35325         0.005852     -0.000548     -0.000457
      3.94786      5.44652     14.29194        -0.000608      0.002382     -0.001946
      0.82967      2.82587      6.44259         0.000258     -0.002367      0.001995
      0.82545      2.93030     13.38137        -0.006116      0.000571      0.000444
      0.82187      2.87878     20.29111        -0.004013     -0.006302     -0.004782
      1.84888      7.54187      3.89772        -0.000037      0.002822      0.001918
      1.95307      7.60029     10.86780        -0.007691      0.000332      0.005804
      1.84736      7.54119     17.72366        -0.004991      0.002098      0.000133
      2.93004      0.73108      3.01079         0.005404     -0.002559     -0.001187
      2.82445      0.67212      9.86674         0.007045     -0.000432     -0.005250
      2.92880      0.73067     16.83696         0.000003     -0.003805     -0.003137
     -2.69515      6.13139      3.93091         0.003070     -0.005933      0.005436
     -2.80285      6.18595     10.87799        -0.002581      0.008722     -0.005848
     -2.78971      6.18935     17.78017         0.000547      0.004609     -0.007276
      7.56718      2.08318      2.95439        -0.000260     -0.004780      0.008329
      7.58025      2.08652      9.85662         0.002340     -0.008048      0.005438
      7.47286      2.14096     16.80358        -0.002901      0.006892     -0.006309
      0.83090      2.88204      3.94174        -0.002267     -0.002695      0.009550
      0.83337      2.73925     10.88710         0.000209     -0.000701      0.002457
      0.83837      2.77257     17.78811         0.000901     -0.003302      0.010207
      3.93929      5.49979      2.94651        -0.001989      0.002874     -0.011512
      3.94408      5.53304      9.84750         0.000327      0.001377     -0.001241
      3.94672      5.39027     16.79279         0.001212      0.002461     -0.010716
     -0.85395      4.03460      1.74219         0.007782      0.002438     -0.005058
     -0.83961      4.02501      8.63856        -0.000411      0.001496     -0.001982
     -0.84828      4.03681     15.57773         0.002087     -0.000961      0.007159
      5.62588      4.23561      5.15676        -0.000668      0.002418     -0.007010
      5.61712      4.24738     12.09605         0.001808     -0.000122      0.001808
      5.63151      4.23782     18.99236        -0.005912     -0.000309      0.005263
      1.70715      5.51015      1.69401        -0.002410      0.004505     -0.000274
      1.71192      5.54118      8.60852        -0.001479     -0.001392     -0.001624
      1.70813      5.50917     15.53966        -0.003100     -0.002606     -0.008459
      3.06943      2.76322      5.19486         0.000705      0.003391      0.008634
      3.06560      2.73135     12.12608        -0.000704      0.002003      0.001381
      3.07050      2.76241     19.04055         0.000428     -0.003737      0.000747
     -0.87760      6.98764      1.73789        -0.002991     -0.005422      0.010453
     -0.87268      6.98765      8.62295        -0.000617     -0.005546      0.003536
     -0.85756      6.99439     15.56830        -0.002318     -0.002387     -0.004758
      5.63506      1.27809      5.16630         0.002141     -0.000312      0.004439
      5.65018      1.28482     12.11163         0.001049      0.004041     -0.003962
      5.65538      1.28484     18.99658         0.003299      0.004227     -0.010492
      5.02678      1.01497      1.66396         0.001326      0.000828      0.007767
      5.03718      1.01770      8.69952         0.003835      0.001888      0.003466
      5.01144      1.03928     15.48610        -0.006713     -0.000786     -0.006322
     -0.23392      7.23311      5.24837         0.006833      0.000511      0.006088
     -0.25971      7.25483     12.03504        -0.004304     -0.002603     -0.003999
     -0.24920      7.25758     19.07070        -0.002139     -0.001582     -0.007602
      6.14673      3.80786      1.78650        -0.007685     -0.005890     -0.004046
      6.15313      3.84558      8.73252         0.002756     -0.002679     -0.004004
      6.14529      3.84362     15.53531        -0.006566      0.001883      0.007777
     -1.36770      4.42875      5.19925         0.007750     -0.001868     -0.007997
     -1.37567      4.42690     12.00200        -0.001263      0.002340      0.003967
     -1.36920      4.46468     18.94803         0.008802      0.005832      0.003773
      3.17522      3.41050      1.75959        -0.005365     -0.007494     -0.003233
      3.14345      3.41182      8.72555        -0.000569      0.001175     -0.000415
      3.15311      3.39111     15.51630        -0.001242     -0.006571     -0.004589
      1.62445      4.88127      5.21824         0.000602      0.007030      0.004289
      1.63388      4.86062     12.00897         0.000441     -0.000989      0.000434
      1.60225      4.86189     18.97496         0.004745      0.009380      0.003483
      0.05037      0.00419      1.60390         0.007945     -0.003476     -0.004621
      0.00533      0.00198      8.26602        -0.000739     -0.002777      0.002878
     -4.79205      8.26926     15.79696        -0.002234     -0.000953     -0.009737
      0.01747      0.00310      4.93768         0.002241      0.001063      0.007070
     -4.78005      8.27045     12.46862         0.000340      0.002747     -0.000255
     -0.04918     -0.00423     19.13069        -0.009016      0.003393      0.007294
      1.20412      2.13586      1.78065         0.001895      0.004230      0.001467
      1.18783      2.04296      8.65471         0.000704     -0.000103      0.000060
      1.18368      2.07213     15.55286         0.003675      0.001434     -0.000286
      3.59382      6.20032      5.18170        -0.003479     -0.001622      0.000709
      3.58965      6.22946     12.07985        -0.000671     -0.000231     -0.000141
      3.57344      6.13625     18.95382        -0.001719     -0.004339     -0.001579
      7.18595     -0.00846      1.71997        -0.000901      0.001692     -0.004208
      7.19611      0.00093      8.63989         0.003223     -0.000595     -0.001388
      7.14147      0.00379     15.53210        -0.000451      0.000306      0.002953
      2.41222     -0.00378      5.20241         0.000025      0.000007     -0.002857
     -2.41872      8.27153     12.09474        -0.002951      0.000802      0.000934
      2.36751      0.00848     19.01469         0.000912     -0.001367      0.004197
     -3.56024      6.15258      1.76329        -0.000042     -0.000705      0.001362
      5.95500      6.22454      8.64688         0.001582     -0.002041      0.000342
     -3.58197      6.20614     15.54036         0.002773      0.001376     -0.000131
     -1.19260      2.06626      5.19420        -0.003317     -0.001483      0.000195
     -1.17755      2.04790     12.08765        -0.001789      0.001997     -0.000325
     -1.21442      2.12001     18.97125        -0.000146      0.000623     -0.001572
     -0.01239      5.49164      6.92679        -0.001029      0.003089      0.000446
     -0.00901      5.50379     13.81160        -0.000436     -0.002764      0.001812
     -0.02607      5.49515      0.00903        -0.002623      0.001318     -0.000162
      4.78653      2.76869      6.92292         0.000455      0.002838     -0.001934
      4.78996      2.78082     13.80774         0.000900     -0.003290     -0.000196
      4.80366      2.77729     20.72553         0.002468     -0.001390      0.000074
      4.75312      2.70872      3.47343        -0.000852     -0.002818     -0.003421
      4.76894      2.74228     10.40391        -0.002122     -0.001915      0.000540
      4.76271      2.73619     17.27522        -0.002102      0.003924     -0.000553
      0.01480      5.53621      3.45931         0.002100     -0.004098      0.000491
      0.00847      5.53020     10.33063         0.002300      0.002070     -0.000339
      0.02442      5.56383     17.26111         0.001119      0.002840      0.003658
      3.66643      0.24728      1.72817         0.006550      0.003385      0.000016
      3.67835      0.24934      8.63896        -0.002058      0.000862      0.000002
      3.66328      0.25058     15.55443         0.003968      0.004613      0.010399
      1.11422      8.02183      5.18015        -0.003688     -0.000117     -0.009669
      1.09917      8.02309     12.09559         0.000726      0.001366     -0.001171
      1.11118      8.02513     19.00630        -0.006769     -0.000623     -0.000169
      7.50837      3.04181      1.73411        -0.003107      0.000022      0.006220
      7.49994      3.05799      8.64748        -0.000858     -0.003473      0.002058
      7.49879      3.06368     15.55403         0.003587      0.000829      0.010325
     -2.72113      5.20876      5.18047        -0.006509     -0.003615     -0.009409
     -2.72244      5.21448     12.08711        -0.002297      0.001486     -0.002608
     -2.73081      5.23071     19.00046         0.000548     -0.001731     -0.006831
      3.16112      4.97289      1.70974        -0.000035      0.000099      0.003893
      3.15480      4.97141      8.63333        -0.000711     -0.003671      0.000376
      3.15280      4.95294     15.53211        -0.000998     -0.001879      0.006214
      1.62470      3.31946      5.20240         0.004797      0.000550     -0.005347
      1.62262      3.30103     12.10127         0.003065      0.002509     -0.001578
      1.61641      3.29954     19.02486         0.003639     -0.002118     -0.004065
      0.05429      0.00736      3.95844         0.000001     -0.000478     -0.004873
     -4.78414      8.27057     13.44673        -0.002656     -0.000588     -0.000477
      9.10363     -0.03729     20.02317         0.002103      0.001020     -0.008446
      0.44817      0.03710      0.71078        -0.000896     -0.000811      0.005691
      0.00934      0.00188      7.28796         0.002743      0.000535     -0.002030
     -4.82905      8.26504     16.77615        -0.000046      0.000457      0.007496
 -----------------------------------------------------------------------------------
    total drift:                                0.001575     -0.000608     -0.001080


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -934.63256604 eV

  energy  without entropy=     -934.63256604  energy(sigma->0) =     -934.63256604
 
 d Force = 0.9117029E-05[-0.363E-05, 0.219E-04]  d Energy = 0.8615796E-05 0.501E-06
 d Force = 0.5791812E-01[ 0.579E-01, 0.580E-01]  d Ewald  = 0.5791816E-01-0.379E-07


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.04: real time    0.04


--------------------------------------------------------------------------------------------------------


 stress matrix after NEB project (eV)
    -46.86791      0.53659     -0.03457
      0.53659    -43.83172     -0.25678
     -0.03457     -0.25678    -45.82743
  FORCES: max atom, RMS     0.017665    0.007302
  FORCE total and by dimension    0.083898    0.013319
  Stress total and by dimension   78.858634   46.867910


--------------------------------------------------------------------------------------------------------


    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   :      61326.00 KBytes
  max/ min on nodes  :       5747.20       4789.09

    ORTHCH:  cpu time    0.24: real time    0.24
     LOOP+:  cpu time    9.07: real time    9.11


----------------------------------------- Iteration   96(   1)  ---------------------------------------


    POTLOK:  cpu time    0.03: real time    0.03
    SETDIJ:  cpu time    0.01: real time    0.01
     EDDAV:  cpu time    1.74: real time    1.75
       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    1.83: real time    1.83

 eigenvalue-minimisations  :  4176
 total energy-change (2. order) : 0.1497919E-03  (-0.1240263E-01)
 number of electron     863.9999970 magnetization 
 augmentation part      122.8605470 magnetization 

 Broyden mixing:
  rms(total) = 0.78163E-02    rms(broyden)= 0.77846E-02
  rms(prec ) = 0.79590E-02
  weight for this iteration     100.00

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      3158.96111844
  Ewald energy   TEWEN  =    -49543.61162240
  -Hartree energ DENC   =    -17288.17662551
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      3631.58552282
  PAW double counting   =    101755.29090623  -101751.54716679
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -8039.82083319
  atomic energy  EATOM  =     67142.68628395
  ---------------------------------------------------
  free energy    TOTEN  =      -934.63241644 eV

  energy without entropy =     -934.63241644  energy(sigma->0) =     -934.63241644


--------------------------------------------------------------------------------------------------------




----------------------------------------- Iteration   96(   2)  ---------------------------------------


    POTLOK:  cpu time    0.03: real time    0.03
    SETDIJ:  cpu time    0.01: real time    0.01
    EDDIAG:  cpu time    0.34: real time    0.34
  RMM-DIIS:  cpu time    0.72: real time    0.73
    ORTHCH:  cpu time    0.12: real time    0.12
       DOS:  cpu time    0.00: real time    0.00
    CHARGE:  cpu time    0.04: real time    0.04
    MIXING:  cpu time    0.00: real time    0.00
    --------------------------------------------
      LOOP:  cpu time    1.27: real time    1.28

 eigenvalue-minimisations  :  4176
 total energy-change (2. order) :-0.2999900E-03  (-0.3440498E-03)
 number of electron     863.9999970 magnetization 
 augmentation part      122.8605595 magnetization 

 Broyden mixing:
  rms(total) = 0.30170E-02    rms(broyden)= 0.30062E-02
  rms(prec ) = 0.31557E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.9898
  0.9898

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      3158.96111844
  Ewald energy   TEWEN  =    -49543.61162240
  -Hartree energ DENC   =    -17288.15645379
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      3631.58401569
  PAW double counting   =    101753.26454880  -101749.52100390
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -8039.83960323
  atomic energy  EATOM  =     67142.68628395
  ---------------------------------------------------
  free energy    TOTEN  =      -934.63271643 eV

  energy without entropy =     -934.63271643  energy(sigma->0) =     -934.63271643


--------------------------------------------------------------------------------------------------------




----------------------------------------- Iteration   96(   3)  ---------------------------------------


    POTLOK:  cpu time    0.03: real time    0.03
    SETDIJ:  cpu time    0.01: real time    0.01
    EDDIAG:  cpu time    0.34: real time    0.34
  RMM-DIIS:  cpu time    0.90: real time    0.91
    ORTHCH:  cpu time    0.12: real time    0.12
       DOS:  cpu time    0.00: real time    0.00
    CHARGE:  cpu time    0.05: real time    0.04
    MIXING:  cpu time    0.00: real time    0.00
    --------------------------------------------
      LOOP:  cpu time    1.45: real time    1.45

 eigenvalue-minimisations  :  5068
 total energy-change (2. order) : 0.2183235E-04  (-0.1093219E-04)
 number of electron     863.9999970 magnetization 
 augmentation part      122.8604960 magnetization 

 Broyden mixing:
  rms(total) = 0.18680E-02    rms(broyden)= 0.18664E-02
  rms(prec ) = 0.19654E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.6436
  1.0587  2.2286

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      3158.96111844
  Ewald energy   TEWEN  =    -49543.61162240
  -Hartree energ DENC   =    -17288.15716150
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      3631.58412203
  PAW double counting   =    101752.81840570  -101749.07444825
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -8039.83939258
  atomic energy  EATOM  =     67142.68628395
  ---------------------------------------------------
  free energy    TOTEN  =      -934.63269460 eV

  energy without entropy =     -934.63269460  energy(sigma->0) =     -934.63269460


--------------------------------------------------------------------------------------------------------




----------------------------------------- Iteration   96(   4)  ---------------------------------------


    POTLOK:  cpu time    0.03: real time    0.03
    SETDIJ:  cpu time    0.01: real time    0.01
    EDDIAG:  cpu time    0.34: real time    0.34
  RMM-DIIS:  cpu time    0.75: real time    0.75
    ORTHCH:  cpu time    0.12: real time    0.12
       DOS:  cpu time    0.00: real time    0.00
    CHARGE:  cpu time    0.04: real time    0.04
    MIXING:  cpu time    0.00: real time    0.00
    --------------------------------------------
      LOOP:  cpu time    1.30: real time    1.30

 eigenvalue-minimisations  :  4276
 total energy-change (2. order) : 0.5432012E-05  (-0.5280514E-05)
 number of electron     863.9999970 magnetization 
 augmentation part      122.8604053 magnetization 

 Broyden mixing:
  rms(total) = 0.59142E-03    rms(broyden)= 0.59075E-03
  rms(prec ) = 0.62424E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.3197
  2.2403  0.9907  0.7282

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      3158.96111844
  Ewald energy   TEWEN  =    -49543.61162240
  -Hartree energ DENC   =    -17288.15898520
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      3631.58433154
  PAW double counting   =    101752.18236997  -101748.43745981
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -8039.83872565
  atomic energy  EATOM  =     67142.68628395
  ---------------------------------------------------
  free energy    TOTEN  =      -934.63268917 eV

  energy without entropy =     -934.63268917  energy(sigma->0) =     -934.63268917


--------------------------------------------------------------------------------------------------------




----------------------------------------- Iteration   96(   5)  ---------------------------------------


    POTLOK:  cpu time    0.03: real time    0.03
    SETDIJ:  cpu time    0.01: real time    0.01
    EDDIAG:  cpu time    0.34: real time    0.34
  RMM-DIIS:  cpu time    0.54: real time    0.55
    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    1.09: real time    1.10

 eigenvalue-minimisations  :  2827
 total energy-change (2. order) : 0.1040869E-05  (-0.2589248E-06)
 number of electron     863.9999970 magnetization 
 augmentation part      122.8603979 magnetization 

 Broyden mixing:
  rms(total) = 0.36532E-03    rms(broyden)= 0.36529E-03
  rms(prec ) = 0.38486E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.4474
  2.1757  0.9083  1.2972  1.4082

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      3158.96111844
  Ewald energy   TEWEN  =    -49543.61162240
  -Hartree energ DENC   =    -17288.15771786
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      3631.58424121
  PAW double counting   =    101752.11856186  -101748.37355279
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -8039.84000055
  atomic energy  EATOM  =     67142.68628395
  ---------------------------------------------------
  free energy    TOTEN  =      -934.63268813 eV

  energy without entropy =     -934.63268813  energy(sigma->0) =     -934.63268813


--------------------------------------------------------------------------------------------------------




----------------------------------------- Iteration   96(   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    0.73: real time    0.73
    ORTHCH:  cpu time    0.12: real time    0.12
       DOS:  cpu time    0.00: real time    0.00
    --------------------------------------------
      LOOP:  cpu time    1.23: real time    1.24

 eigenvalue-minimisations  :  3937
 total energy-change (2. order) :-0.2344750E-06  (-0.5896362E-06)
 number of electron     863.9999970 magnetization 
 augmentation part      122.8603979 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      3158.96111844
  Ewald energy   TEWEN  =    -49543.61162240
  -Hartree energ DENC   =    -17288.15575782
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      3631.58410044
  PAW double counting   =    101751.98544807  -101748.24022116
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -8039.84203789
  atomic energy  EATOM  =     67142.68628395
  ---------------------------------------------------
  free energy    TOTEN  =      -934.63268836 eV

  energy without entropy =     -934.63268836  energy(sigma->0) =     -934.63268836


--------------------------------------------------------------------------------------------------------




 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 -71.5079       2 -71.4712       3 -71.4817       4 -71.4817       5 -71.4713
       6 -71.5081       7 -71.5050       8 -71.4620       9 -71.4920      10 -71.4918
      11 -71.4621      12 -71.5051      13 -71.4986      14 -71.4621      15 -71.5060
      16 -71.5059      17 -71.4620      18 -71.4985      19 -71.4740      20 -71.4967
      21 -71.5022      22 -71.5023      23 -71.4965      24 -71.4738      25 -71.4923
      26 -71.4888      27 -71.5295      28 -71.5292      29 -71.4887      30 -71.4922
      31 -71.5021      32 -71.4837      33 -71.5120      34 -71.5120      35 -71.4839
      36 -71.5023      37 -71.7469      38 -71.7327      39 -71.6950      40 -71.6950
      41 -71.7327      42 -71.7470      43 -71.7341      44 -71.7315      45 -71.7078
      46 -71.7080      47 -71.7316      48 -71.7342      49 -71.7064      50 -71.7349
      51 -71.7087      52 -71.7088      53 -71.7349      54 -71.7065      55 -71.6939
      56 -71.6997      57 -71.6997      58 -71.6997      59 -71.6995      60 -71.6938
      61 -71.7481      62 -71.6932      63 -71.6933      64 -71.6934      65 -71.6931
      66 -71.7484      67 -71.7330      68 -71.6940      69 -71.6949      70 -71.6949
      71 -71.6940      72 -71.7332      73 -71.3078      74 -71.0911      75 -71.1484
      76 -71.1486      77 -71.0910      78 -71.3082      79 -44.6560      80 -44.5933
      81 -44.6185      82 -44.6187      83 -44.5934      84 -44.6563      85 -44.7007
      86 -44.6009      87 -44.6134      88 -44.6134      89 -44.6010      90 -44.7011
      91 -44.6199      92 -44.5910      93 -44.6292      94 -44.6293      95 -44.5908
      96 -44.6199      97 -44.7955      98 -44.9535      99 -44.8754     100 -44.9537
     101 -44.7954     102 -44.8755     103 -44.8293     104 -44.8677     105 -44.9026
     106 -44.9026     107 -44.8675     108 -44.8294     109 -86.5540     110 -86.5460
     111 -86.5384     112 -86.5385     113 -86.5460     114 -86.5539     115 -86.5770
     116 -86.5414     117 -86.5375     118 -86.5375     119 -86.5413     120 -86.5772
     121 -86.5652     122 -86.5408     123 -86.5456     124 -86.5456     125 -86.5409
     126 -86.5652     127 -35.7945     128 -35.7684     129 -36.1946     130 -36.1935
     131 -35.7683     132 -35.7941
 
 
 
 E-fermi :   2.0528     XC(G=0): -10.0062     alpha+bet :-11.5698


 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -36.0604      2.00000
      2     -36.0602      2.00000
      3     -36.0171      2.00000
      4     -36.0171      2.00000
      5     -35.9905      2.00000
      6     -35.9904      2.00000
      7     -35.9889      2.00000
      8     -35.9886      2.00000
      9     -35.9479      2.00000
     10     -35.9479      2.00000
     11     -35.9177      2.00000
     12     -35.9176      2.00000
     13     -35.8202      2.00000
     14     -35.8198      2.00000
     15     -35.7843      2.00000
     16     -35.7840      2.00000
     17     -35.7521      2.00000
     18     -35.7520      2.00000
     19     -35.7495      2.00000
     20     -35.7494      2.00000
     21     -35.7417      2.00000
     22     -35.7416      2.00000
     23     -35.7379      2.00000
     24     -35.7379      2.00000
     25     -35.7244      2.00000
     26     -35.7235      2.00000
     27     -35.7169      2.00000
     28     -35.7168      2.00000
     29     -35.7145      2.00000
     30     -35.7134      2.00000
     31     -18.3183      2.00000
     32     -18.2983      2.00000
     33     -18.2954      2.00000
     34     -18.2832      2.00000
     35     -18.2705      2.00000
     36     -18.2581      2.00000
     37     -18.2551      2.00000
     38     -18.2476      2.00000
     39     -18.2469      2.00000
     40     -18.2245      2.00000
     41     -18.2205      2.00000
     42     -18.1694      2.00000
     43     -18.1665      2.00000
     44     -18.1582      2.00000
     45     -18.1517      2.00000
     46     -18.1513      2.00000
     47     -18.0728      2.00000
     48     -18.0642      2.00000
     49     -17.5638      2.00000
     50     -17.4505      2.00000
     51     -17.4441      2.00000
     52     -17.3004      2.00000
     53     -17.2926      2.00000
     54     -17.2752      2.00000
     55     -17.2440      2.00000
     56     -17.2412      2.00000
     57     -17.2344      2.00000
     58     -17.2338      2.00000
     59     -17.2302      2.00000
     60     -17.2287      2.00000
     61     -17.2103      2.00000
     62     -17.1834      2.00000
     63     -17.1828      2.00000
     64     -17.1807      2.00000
     65     -17.1789      2.00000
     66     -17.1751      2.00000
     67     -17.1601      2.00000
     68     -17.1483      2.00000
     69     -17.1328      2.00000
     70     -17.1136      2.00000
     71     -17.1077      2.00000
     72     -17.1020      2.00000
     73     -17.0882      2.00000
     74     -17.0836      2.00000
     75     -17.0817      2.00000
     76     -17.0811      2.00000
     77     -17.0778      2.00000
     78     -17.0720      2.00000
     79     -17.0706      2.00000
     80     -17.0553      2.00000
     81     -17.0517      2.00000
     82     -17.0465      2.00000
     83     -17.0438      2.00000
     84     -17.0379      2.00000
     85     -17.0352      2.00000
     86     -17.0285      2.00000
     87     -17.0269      2.00000
     88     -17.0037      2.00000
     89     -16.9917      2.00000
     90     -16.9621      2.00000
     91     -16.9605      2.00000
     92     -16.9511      2.00000
     93     -16.9343      2.00000
     94     -16.9270      2.00000
     95     -16.9218      2.00000
     96     -16.9193      2.00000
     97     -16.9098      2.00000
     98     -16.8972      2.00000
     99     -16.8938      2.00000
    100     -16.8892      2.00000
    101     -16.8866      2.00000
    102     -16.8837      2.00000
    103     -16.8799      2.00000
    104     -16.8769      2.00000
    105     -16.8740      2.00000
    106     -16.8677      2.00000
    107     -16.8640      2.00000
    108     -16.8627      2.00000
    109     -16.8578      2.00000
    110     -16.8517      2.00000
    111     -16.8513      2.00000
    112     -16.8472      2.00000
    113     -16.8442      2.00000
    114     -16.8428      2.00000
    115     -16.8366      2.00000
    116     -16.8047      2.00000
    117     -16.8043      2.00000
    118     -16.7921      2.00000
    119     -16.7833      2.00000
    120     -16.7773      2.00000
    121     -16.7730      2.00000
    122     -16.7361      2.00000
    123     -16.7304      2.00000
    124     -16.6995      2.00000
    125     -16.6965      2.00000
    126     -16.6950      2.00000
    127     -16.6882      2.00000
    128     -16.6849      2.00000
    129     -16.6841      2.00000
    130     -16.6760      2.00000
    131     -16.6460      2.00000
    132     -16.6444      2.00000
    133     -16.6386      2.00000
    134     -16.6302      2.00000
    135     -16.6147      2.00000
    136     -16.6136      2.00000
    137     -16.5984      2.00000
    138     -16.5946      2.00000
    139     -15.5857      2.00000
    140     -15.4423      2.00000
    141     -15.4420      2.00000
    142     -15.4338      2.00000
    143     -15.4239      2.00000
    144     -15.3881      2.00000
    145     -15.3812      2.00000
    146     -15.3804      2.00000
    147     -15.3718      2.00000
    148     -15.3569      2.00000
    149     -15.3526      2.00000
    150     -15.3466      2.00000
    151     -15.3240      2.00000
    152     -15.3186      2.00000
    153     -15.3141      2.00000
    154     -15.3069      2.00000
    155     -15.2500      2.00000
    156     -15.2443      2.00000
    157     -15.2380      2.00000
    158     -15.2352      2.00000
    159     -15.2281      2.00000
    160     -15.2255      2.00000
    161     -15.2179      2.00000
    162     -15.2039      2.00000
    163     -15.2038      2.00000
    164     -15.1924      2.00000
    165     -15.1900      2.00000
    166     -15.1879      2.00000
    167     -15.1805      2.00000
    168     -15.1788      2.00000
    169     -15.1723      2.00000
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    171     -15.1682      2.00000
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    392       1.2746      2.00000
    393       1.2940      2.00000
    394       1.2972      2.00000
    395       1.3086      2.00000
    396       1.3186      2.00000
    397       1.3349      2.00000
    398       1.3449      2.00000
    399       1.3489      2.00000
    400       1.3635      2.00000
    401       1.3780      2.00000
    402       1.3884      2.00000
    403       1.4037      2.00000
    404       1.4093      2.00000
    405       1.4353      2.00000
    406       1.4423      2.00000
    407       1.4686      2.00000
    408       1.4718      2.00000
    409       1.4842      2.00000
    410       1.4849      2.00000
    411       1.5069      2.00000
    412       1.5185      2.00000
    413       1.5478      2.00000
    414       1.5512      2.00000
    415       1.5563      2.00000
    416       1.5682      2.00000
    417       1.5698      2.00000
    418       1.5829      2.00000
    419       1.5963      2.00000
    420       1.6014      2.00000
    421       1.6130      2.00000
    422       1.6290      2.00000
    423       1.6363      2.00000
    424       1.6608      2.00000
    425       1.6691      2.00000
    426       1.7386      2.00000
    427       1.7685      2.00000
    428       1.7826      2.00000
    429       1.7948      2.00000
    430       1.8017      2.00000
    431       1.8076      2.00000
    432       1.8155      2.00000
    433       7.6565      0.00000
    434       8.1104      0.00000
    435       8.1521      0.00000
    436       8.1833      0.00000
    437       8.1921      0.00000
    438       8.4257      0.00000
    439       8.4384      0.00000
    440       8.4491      0.00000
    441       8.4674      0.00000
    442       8.4794      0.00000
    443       8.5189      0.00000
    444       8.5524      0.00000
    445       8.5526      0.00000
    446       8.6048      0.00000
    447       8.6309      0.00000
    448       8.6532      0.00000
    449       8.6605      0.00000
    450       8.7606      0.00000
    451       8.7706      0.00000
    452       8.7861      0.00000
    453       8.8251      0.00000
    454       8.8461      0.00000
    455       8.8663      0.00000
    456       8.8663      0.00000
    457       8.8924      0.00000
    458       8.9049      0.00000
    459       8.9212      0.00000
    460       8.9316      0.00000
    461       8.9414      0.00000
    462       8.9762      0.00000
    463       8.9802      0.00000
    464       8.9907      0.00000
    465       9.0283      0.00000
    466       9.0729      0.00000
    467       9.0741      0.00000
    468       9.0892      0.00000
    469       9.1295      0.00000
    470       9.1464      0.00000
    471       9.1474      0.00000
    472       9.1586      0.00000
    473       9.1608      0.00000
    474       9.1763      0.00000
    475       9.2184      0.00000
    476       9.2245      0.00000
    477       9.2334      0.00000
    478       9.2444      0.00000
    479       9.2615      0.00000
    480       9.2814      0.00000
    481       9.3054      0.00000
    482       9.3229      0.00000
    483       9.3255      0.00000
    484       9.3447      0.00000
    485       9.3536      0.00000
    486       9.3539      0.00000
    487       9.3661      0.00000
    488       9.3749      0.00000
    489       9.3893      0.00000
    490       9.4063      0.00000
    491       9.4107      0.00000
    492       9.4158      0.00000
    493       9.4350      0.00000
    494       9.4366      0.00000
    495       9.4440      0.00000
    496       9.4466      0.00000
    497       9.4578      0.00000
    498       9.4645      0.00000
    499       9.4767      0.00000
    500       9.4860      0.00000
    501       9.4947      0.00000
    502       9.5021      0.00000
    503       9.5174      0.00000
    504       9.5490      0.00000
    505       9.5563      0.00000
    506       9.5787      0.00000
    507       9.5847      0.00000
    508       9.6123      0.00000
    509       9.6427      0.00000
    510       9.6513      0.00000
    511       9.6732      0.00000
    512       9.6919      0.00000
    513       9.7085      0.00000
    514       9.7157      0.00000
    515       9.7335      0.00000
    516       9.7506      0.00000
    517       9.7641      0.00000
    518       9.7839      0.00000
    519       9.8062      0.00000
    520       9.8352      0.00000
    521       9.8411      0.00000
    522       9.8672      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
 12.376 -15.074   0.024  -0.065  -0.044  -0.030   0.081   0.055
-15.074  18.381  -0.030   0.082   0.056   0.038  -0.104  -0.070
  0.024  -0.030  -8.567   0.025   0.020  10.309  -0.034  -0.027
 -0.065   0.082   0.025  -8.642  -0.054  -0.034  10.409   0.073
 -0.044   0.056   0.020  -0.054  -8.600  -0.027   0.073  10.353
 -0.030   0.038  10.309  -0.034  -0.027 -12.255   0.046   0.037
  0.081  -0.104  -0.034  10.409   0.073   0.046 -12.389  -0.098
  0.055  -0.070  -0.027   0.073  10.353   0.037  -0.098 -12.315
 total augmentation occupancy for first ion, spin component:           1
  2.917   0.521  -0.089   0.245   0.169  -0.038   0.108   0.074
  0.521   0.138  -0.084   0.229   0.157  -0.021   0.060   0.041
 -0.089  -0.084   2.209  -0.037  -0.044   0.262  -0.036  -0.031
  0.245   0.229  -0.037   2.372   0.112  -0.036   0.374   0.081
  0.169   0.157  -0.044   0.112   2.264  -0.031   0.081   0.309
 -0.038  -0.021   0.262  -0.036  -0.031   0.035  -0.011  -0.009
  0.108   0.060  -0.036   0.374   0.081  -0.011   0.069   0.024
  0.074   0.041  -0.031   0.081   0.309  -0.009   0.024   0.049


------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.05: real time    0.05
    FORLOC:  cpu time    0.01: real time    0.01
    FORNL :  cpu time    0.44: real time    0.44
    STRESS:  cpu time    1.33: real time    1.33
    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  3158.96112  3158.96112  3158.96112
  Ewald  -16825.45927-16858.96515-15859.65598    17.46816    41.45842   -42.87028
  Hartree  5625.56751  5606.30290  6056.28806     8.63541    23.98759    -7.39771
  E(xc)   -4053.12420 -4053.27011 -4048.54718     0.06076     0.03126    -0.27433
  Local   -2061.12674 -2014.43825 -3379.38126   -25.22854   -65.35217    33.10252
  n-local -2180.13736 -2180.98972 -2195.70000    -0.15744     0.47950     0.92681
  augment  1163.90370  1164.39671  1164.16573    -0.00126    -0.05946     1.00968
  Kinetic 15124.53696 15134.13764 15058.04642    -0.24040    -0.79704    15.45063
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total     -46.87828   -43.86486   -45.82309     0.53668    -0.25190    -0.05269
  in kB     -45.84101   -42.89426   -44.80917     0.52481    -0.24632    -0.05152
  external pressure =      -44.51 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
 -----------------------------------------------------------------------------------------------
   0.861E+02 -.129E+01 0.100E+03   -.104E+03 0.111E+02 -.127E+03   0.179E+02 -.977E+01 0.264E+02   0.300E-03 -.213E-03 0.158E-03
   0.850E+02 -.230E+01 0.915E+02   -.101E+03 0.134E+02 -.119E+03   0.158E+02 -.111E+02 0.275E+02   0.542E-04 0.258E-04 -.353E-03
   0.938E+02 0.546E+01 0.112E+03   -.112E+03 0.332E+01 -.138E+03   0.184E+02 -.877E+01 0.267E+02   0.130E-03 0.788E-05 -.309E-04
   -.938E+02 -.545E+01 -.112E+03   0.112E+03 -.333E+01 0.138E+03   -.184E+02 0.877E+01 -.267E+02   -.131E-03 0.579E-06 0.488E-04
   -.850E+02 0.230E+01 -.915E+02   0.101E+03 -.134E+02 0.119E+03   -.158E+02 0.111E+02 -.275E+02   -.527E-04 0.505E-05 0.332E-03
   -.861E+02 0.129E+01 -.100E+03   0.104E+03 -.111E+02 0.127E+03   -.179E+02 0.977E+01 -.264E+02   -.294E-03 0.235E-03 -.181E-03
   -.436E+02 0.731E+02 0.999E+02   0.430E+02 -.920E+02 -.128E+03   0.657E+00 0.189E+02 0.278E+02   -.983E-04 -.151E-03 -.758E-04
   -.402E+02 0.727E+02 0.927E+02   0.384E+02 -.915E+02 -.121E+03   0.181E+01 0.187E+02 0.278E+02   -.344E-06 -.134E-03 -.261E-03
   -.510E+02 0.769E+02 0.112E+03   0.516E+02 -.964E+02 -.139E+03   -.581E+00 0.195E+02 0.271E+02   0.133E-04 -.236E-03 -.102E-03
   0.510E+02 -.769E+02 -.112E+03   -.516E+02 0.964E+02 0.139E+03   0.582E+00 -.195E+02 -.271E+02   -.305E-04 0.237E-03 0.116E-03
   0.402E+02 -.727E+02 -.927E+02   -.384E+02 0.915E+02 0.121E+03   -.181E+01 -.187E+02 -.278E+02   -.272E-04 0.133E-03 0.271E-03
   0.436E+02 -.731E+02 -.999E+02   -.430E+02 0.920E+02 0.128E+03   -.658E+00 -.189E+02 -.278E+02   0.807E-04 0.152E-03 0.520E-04
   -.426E+02 -.773E+02 0.990E+02   0.600E+02 0.864E+02 -.126E+03   -.174E+02 -.905E+01 0.275E+02   -.971E-06 -.523E-04 0.301E-03
   -.439E+02 -.718E+02 0.926E+02   0.613E+02 0.795E+02 -.120E+03   -.174E+02 -.766E+01 0.277E+02   -.102E-03 -.793E-04 0.372E-03
   -.419E+02 -.844E+02 0.112E+03   0.590E+02 0.947E+02 -.139E+03   -.170E+02 -.103E+02 0.270E+02   -.114E-03 -.655E-05 0.282E-03
   0.419E+02 0.844E+02 -.112E+03   -.590E+02 -.947E+02 0.139E+03   0.170E+02 0.103E+02 -.270E+02   0.138E-03 -.420E-05 -.267E-03
   0.439E+02 0.718E+02 -.926E+02   -.613E+02 -.795E+02 0.120E+03   0.174E+02 0.766E+01 -.277E+02   0.106E-03 0.567E-04 -.365E-03
   0.426E+02 0.773E+02 -.990E+02   -.600E+02 -.864E+02 0.126E+03   0.174E+02 0.905E+01 -.275E+02   0.319E-05 0.269E-04 -.314E-03
   -.856E+02 -.184E+01 0.971E+02   0.101E+03 -.880E+01 -.125E+03   -.157E+02 0.106E+02 0.276E+02   -.919E-06 0.561E-04 0.275E-03
   -.103E+03 -.876E+01 0.106E+03   0.121E+03 -.289E+00 -.133E+03   -.179E+02 0.905E+01 0.268E+02   0.298E-03 -.302E-04 0.175E-03
   -.882E+02 -.458E+01 0.106E+03   0.104E+03 -.583E+01 -.134E+03   -.157E+02 0.104E+02 0.274E+02   -.106E-03 0.968E-04 -.565E-04
   0.882E+02 0.459E+01 -.106E+03   -.104E+03 0.582E+01 0.134E+03   0.157E+02 -.104E+02 -.274E+02   0.110E-03 -.776E-04 0.916E-04
   0.103E+03 0.877E+01 -.106E+03   -.121E+03 0.284E+00 0.133E+03   0.179E+02 -.905E+01 -.268E+02   -.280E-03 0.560E-04 -.255E-03
   0.856E+02 0.185E+01 -.971E+02   -.101E+03 0.878E+01 0.125E+03   0.157E+02 -.106E+02 -.276E+02   -.299E-05 -.501E-04 -.229E-03
   0.441E+02 -.774E+02 0.910E+02   -.430E+02 0.973E+02 -.118E+03   -.104E+01 -.199E+02 0.268E+02   0.416E-04 -.164E-03 0.366E-03
   0.593E+02 -.881E+02 0.105E+03   -.608E+02 0.109E+03 -.132E+03   0.148E+01 -.205E+02 0.264E+02   -.818E-06 -.335E-03 0.938E-04
   0.472E+02 -.802E+02 0.108E+03   -.482E+02 0.101E+03 -.135E+03   0.106E+01 -.203E+02 0.268E+02   0.636E-04 -.113E-03 0.450E-04
   -.472E+02 0.802E+02 -.108E+03   0.482E+02 -.101E+03 0.135E+03   -.105E+01 0.203E+02 -.268E+02   -.867E-04 0.124E-03 -.385E-04
   -.593E+02 0.881E+02 -.105E+03   0.608E+02 -.109E+03 0.132E+03   -.148E+01 0.205E+02 -.264E+02   -.286E-04 0.321E-03 -.152E-03
   -.441E+02 0.774E+02 -.910E+02   0.430E+02 -.973E+02 0.118E+03   0.103E+01 0.199E+02 -.268E+02   -.485E-04 0.169E-03 -.330E-03
   0.435E+02 0.758E+02 0.893E+02   -.609E+02 -.848E+02 -.116E+03   0.174E+02 0.901E+01 0.268E+02   -.169E-03 -.839E-04 -.230E-03
   0.456E+02 0.942E+02 0.106E+03   -.623E+02 -.106E+03 -.132E+03   0.167E+02 0.116E+02 0.265E+02   -.119E-03 -.485E-05 -.354E-03
   0.404E+02 0.815E+02 0.108E+03   -.568E+02 -.925E+02 -.135E+03   0.164E+02 0.110E+02 0.270E+02   -.221E-03 -.113E-03 -.611E-03
   -.404E+02 -.815E+02 -.108E+03   0.568E+02 0.925E+02 0.135E+03   -.164E+02 -.110E+02 -.270E+02   0.229E-03 0.933E-04 0.645E-03
   -.456E+02 -.942E+02 -.106E+03   0.623E+02 0.106E+03 0.132E+03   -.167E+02 -.116E+02 -.265E+02   0.125E-03 -.242E-04 0.271E-03
   -.435E+02 -.758E+02 -.893E+02   0.609E+02 0.848E+02 0.116E+03   -.175E+02 -.901E+01 -.268E+02   0.193E-03 0.799E-04 0.286E-03
   -.603E+02 -.289E+02 -.642E+01   0.857E+02 0.488E+02 0.685E+01   -.253E+02 -.199E+02 -.432E+00   -.719E-04 -.603E-04 0.165E-03
   -.644E+02 -.214E+02 -.966E+01   0.901E+02 0.403E+02 0.957E+01   -.257E+02 -.189E+02 0.895E-01   -.717E-04 -.554E-04 -.493E-04
   -.645E+02 -.279E+02 0.369E+01   0.904E+02 0.475E+02 -.310E+01   -.259E+02 -.196E+02 -.590E+00   -.392E-04 -.248E-04 0.179E-04
   0.645E+02 0.279E+02 -.372E+01   -.904E+02 -.474E+02 0.312E+01   0.259E+02 0.196E+02 0.590E+00   0.382E-04 0.252E-04 0.215E-04
   0.644E+02 0.214E+02 0.968E+01   -.901E+02 -.403E+02 -.959E+01   0.257E+02 0.189E+02 -.901E-01   0.507E-04 0.292E-04 0.467E-05
   0.603E+02 0.289E+02 0.642E+01   -.856E+02 -.488E+02 -.685E+01   0.253E+02 0.199E+02 0.432E+00   0.475E-04 0.337E-04 -.171E-03
   0.557E+02 -.451E+02 -.964E+00   -.856E+02 0.573E+02 0.639E+00   0.299E+02 -.122E+02 0.325E+00   0.112E-03 -.586E-04 0.323E-03
   0.515E+02 -.456E+02 -.534E+01   -.807E+02 0.585E+02 0.469E+01   0.292E+02 -.129E+02 0.648E+00   0.185E-03 -.456E-04 0.112E-03
   0.545E+02 -.402E+02 0.108E+02   -.843E+02 0.529E+02 -.109E+02   0.298E+02 -.126E+02 0.569E-01   0.145E-03 0.803E-04 0.782E-04
   -.545E+02 0.402E+02 -.108E+02   0.843E+02 -.529E+02 0.109E+02   -.298E+02 0.126E+02 -.562E-01   -.132E-03 -.840E-04 -.333E-04
   -.515E+02 0.456E+02 0.535E+01   0.807E+02 -.585E+02 -.470E+01   -.292E+02 0.129E+02 -.649E+00   -.146E-03 0.427E-04 -.152E-03
   -.557E+02 0.451E+02 0.951E+00   0.856E+02 -.573E+02 -.627E+00   -.299E+02 0.122E+02 -.324E+00   -.996E-04 0.569E-04 -.320E-03
   0.542E+01 0.661E+02 -.176E+01   -.169E+01 -.981E+02 0.187E+01   -.374E+01 0.321E+02 -.100E+00   0.613E-05 0.677E-04 0.144E-04
   0.131E+02 0.664E+02 -.525E+01   -.967E+01 -.982E+02 0.473E+01   -.341E+01 0.318E+02 0.527E+00   -.590E-04 -.225E-05 -.384E-03
   0.111E+02 0.687E+02 0.104E+02   -.697E+01 -.101E+03 -.106E+02   -.412E+01 0.319E+02 0.117E+00   0.689E-04 0.169E-03 -.813E-04
   -.111E+02 -.687E+02 -.104E+02   0.696E+01 0.101E+03 0.105E+02   0.412E+01 -.319E+02 -.117E+00   -.846E-04 -.167E-03 0.126E-03
   -.131E+02 -.664E+02 0.527E+01   0.966E+01 0.982E+02 -.474E+01   0.341E+01 -.318E+02 -.528E+00   0.565E-04 0.305E-04 0.338E-03
   -.542E+01 -.661E+02 0.175E+01   0.168E+01 0.981E+02 -.186E+01   0.374E+01 -.321E+02 0.100E+00   -.193E-04 -.537E-04 -.569E-05
   -.884E+02 0.139E+02 0.584E+01   0.117E+03 0.598E+00 -.733E+01   -.286E+02 -.145E+02 0.149E+01   0.885E-04 -.295E-04 0.220E-04
   -.888E+02 0.127E+02 -.959E+01   0.118E+03 0.194E+01 0.108E+02   -.287E+02 -.146E+02 -.117E+01   -.346E-03 -.806E-04 -.103E-03
   -.836E+02 0.114E+02 0.167E+02   0.112E+03 0.360E+01 -.183E+02   -.282E+02 -.150E+02 0.155E+01   0.214E-03 0.339E-04 0.234E-05
   0.835E+02 -.114E+02 -.167E+02   -.112E+03 -.360E+01 0.183E+02   0.282E+02 0.150E+02 -.155E+01   -.228E-03 -.272E-04 0.327E-04
   0.888E+02 -.127E+02 0.960E+01   -.118E+03 -.193E+01 -.108E+02   0.287E+02 0.146E+02 0.116E+01   0.354E-03 0.115E-03 0.671E-04
   0.884E+02 -.139E+02 -.586E+01   -.117E+03 -.587E+00 0.735E+01   0.286E+02 0.145E+02 -.150E+01   -.100E-03 0.458E-04 -.271E-04
   0.353E+02 -.737E+02 -.127E+02   -.625E+02 0.902E+02 0.141E+02   0.273E+02 -.164E+02 -.137E+01   0.619E-04 -.548E-04 0.389E-04
   0.343E+02 -.823E+02 -.149E+02   -.613E+02 0.998E+02 0.168E+02   0.271E+02 -.175E+02 -.189E+01   -.266E-03 0.253E-03 -.218E-03
   0.311E+02 -.803E+02 0.659E+01   -.582E+02 0.975E+02 -.676E+01   0.272E+02 -.171E+02 0.173E+00   0.828E-04 -.164E-03 -.142E-03
   -.311E+02 0.803E+02 -.661E+01   0.582E+02 -.975E+02 0.677E+01   -.272E+02 0.171E+02 -.175E+00   -.828E-04 0.159E-03 0.182E-03
   -.343E+02 0.823E+02 0.149E+02   0.613E+02 -.997E+02 -.168E+02   -.271E+02 0.175E+02 0.189E+01   0.226E-03 -.262E-03 0.187E-03
   -.353E+02 0.737E+02 0.127E+02   0.626E+02 -.902E+02 -.141E+02   -.273E+02 0.164E+02 0.137E+01   -.786E-04 0.426E-04 -.392E-04
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   0.141E+01 0.458E+00 -.434E+02   -.141E+01 -.577E+00 0.436E+02   -.368E-02 0.123E+00 -.171E+00   0.268E-03 -.128E-03 -.174E-03
   -.145E+01 -.439E+00 0.434E+02   0.145E+01 0.558E+00 -.435E+02   0.464E-02 -.123E+00 0.171E+00   -.270E-03 0.146E-03 0.280E-03
   -.562E+00 0.145E+01 0.494E+02   0.543E+00 -.144E+01 -.493E+02   0.197E-01 -.864E-02 -.312E-01   -.347E-04 -.627E-03 0.928E-04
   0.917E+01 0.541E+01 0.585E+02   -.892E+01 -.528E+01 -.588E+02   -.242E+00 -.129E+00 0.333E+00   -.120E-03 -.174E-03 0.522E-04
   0.786E+01 0.398E+02 0.297E+00   -.874E+01 -.392E+02 -.230E+00   0.872E+00 -.587E+00 -.640E-01   0.361E-03 -.174E-03 0.122E-03
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   0.185E+01 0.188E+00 -.722E+02   -.214E+01 -.221E+00 0.800E+02   0.291E+00 0.334E-01 -.784E+01   0.649E-05 -.255E-05 0.176E-04
 -----------------------------------------------------------------------------------------------
   0.589E-01 -.654E-02 0.199E-01   -.266E-12 0.450E-13 0.327E-12   -.574E-01 0.608E-02 -.205E-01   -.816E-04 0.250E-04 -.416E-04
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      2.80504      0.68330      0.50983        -0.007952      0.003329     -0.005965
      2.93442      0.74134      7.36872        -0.005997     -0.000644     -0.002806
      2.79125      0.65520     14.33553         0.004783     -0.002343      0.005090
      1.98619      7.61726      6.39908        -0.004564      0.002056     -0.004392
      1.84301      7.53105     13.36582         0.006367      0.000481      0.002888
      1.97272      7.58919     20.22457         0.008429     -0.003364      0.006718
      7.49201      2.16698      0.45139         0.001338      0.003555      0.001267
      7.43572      2.19180      7.36047        -0.001948      0.006360      0.000146
      7.53693      2.14142     14.30413        -0.000185     -0.005183     -0.002271
     -2.75935      6.13097      6.43040         0.000267      0.004860      0.001493
     -2.65825      6.08062     13.37411         0.002502     -0.005969      0.000126
     -2.71442      6.10549     20.28320        -0.001479     -0.003646     -0.001752
      3.95595      5.39351      0.44342         0.002458      0.005444      0.003448
      3.95235      5.34200      7.35307         0.003556     -0.001929      0.001711
      3.94797      5.44650     14.29177        -0.003678      0.000658      0.000923
      0.82955      2.82588      6.44275         0.004055     -0.000646     -0.001374
      0.82514      2.93046     13.38155        -0.003265      0.002006     -0.002398
      0.82161      2.87887     20.29115        -0.001679     -0.005214     -0.003876
      1.84853      7.54169      3.89750        -0.000184      0.003151      0.000851
      1.95207      7.59966     10.86740        -0.003628     -0.000138      0.002699
      1.84733      7.54099     17.72358        -0.006216      0.003319      0.002185
      2.93010      0.73127      3.01085         0.006145     -0.003236     -0.002387
      2.82545      0.67275      9.86715         0.003367      0.000457     -0.002282
      2.92915      0.73085     16.83717        -0.000079     -0.003479     -0.001333
     -2.69541      6.13166      3.93099         0.003494     -0.002118     -0.000288
     -2.80344      6.18661     10.87824        -0.002477      0.004927     -0.003547
     -2.79009      6.18953     17.78019         0.000700      0.005250     -0.007434
      7.56755      2.08300      2.95438        -0.000505     -0.005660      0.008328
      7.58084      2.08586      9.85636         0.002085     -0.004441      0.003287
      7.47311      2.14070     16.80350        -0.003581      0.002564     -0.000088
      0.83103      2.88185      3.94210        -0.002535     -0.002610      0.004758
      0.83362      2.73897     10.88742         0.000758     -0.000758      0.000960
      0.83848      2.77246     17.78853        -0.000357     -0.005325      0.002120
      3.93917      5.49988      2.94608        -0.000092      0.004882     -0.002721
      3.94383      5.53334      9.84720        -0.000088      0.001073     -0.000300
      3.94658      5.39045     16.79240         0.002483      0.002712     -0.004652
     -0.85395      4.03471      1.74236         0.004816      0.000177     -0.004774
     -0.83956      4.02513      8.63876        -0.002150     -0.000106     -0.001440
     -0.84819      4.03663     15.57806         0.002109     -0.000383      0.006694
      5.62580      4.23579      5.15644        -0.002107      0.000398     -0.006621
      5.61708      4.24728     12.09585         0.001788      0.000065      0.001218
      5.63152      4.23774     18.99220        -0.004298      0.000632      0.004955
      1.70702      5.51017      1.69368         0.001054      0.004383      0.000090
      1.71187      5.54120      8.60788        -0.000850     -0.001634     -0.000473
      1.70795      5.50894     15.53919        -0.000501     -0.003109     -0.006730
      3.06958      2.76345      5.19533         0.001386      0.002804      0.007042
      3.06562      2.73133     12.12672         0.000656      0.001538      0.000280
      3.07062      2.76241     19.04088        -0.000578     -0.004447      0.000324
     -0.87773      6.98759      1.73808        -0.002894     -0.001240      0.009363
     -0.87266      6.98769      8.62337        -0.001256     -0.003311      0.002847
     -0.85773      6.99427     15.56843        -0.001820      0.000568     -0.004086
      5.63521      1.27818      5.16617         0.001301     -0.000391      0.003875
      5.65016      1.28476     12.11120         0.001333      0.003463     -0.003237
      5.65553      1.28487     18.99638         0.002754      0.002210     -0.009428
      5.02665      1.01500      1.66412         0.003945      0.002091      0.004530
      5.03744      1.01780      8.69896        -0.001388     -0.000607      0.002116
      5.01124      1.03911     15.48553         0.000714      0.002745     -0.003844
     -0.23372      7.23327      5.24895         0.000672     -0.001967      0.003625
     -0.25998      7.25472     12.03559         0.001244      0.000499     -0.002481
     -0.24907      7.25757     19.07055        -0.004260     -0.002278     -0.004520
      6.14654      3.80768      1.78694        -0.005810     -0.005399     -0.003375
      6.15324      3.84534      8.73312         0.000246     -0.000675     -0.003110
      6.14520      3.84371     15.53596        -0.004016      0.001014      0.008827
     -1.36760      4.42867      5.19859         0.004899     -0.001620     -0.008897
     -1.37576      4.42713     12.00138        -0.000406      0.000935      0.003154
     -1.36900      4.46485     18.94760         0.006480      0.005324      0.002997
      3.17478      3.41039      1.75956        -0.002368     -0.001240     -0.003752
      3.14341      3.41189      8.72552        -0.000873     -0.000890     -0.000425
      3.15317      3.39103     15.51612        -0.001572     -0.006814     -0.003208
      1.62437      4.88137      5.21842         0.001581      0.005920      0.002927
      1.63392      4.86055     12.00900         0.001070      0.001052      0.000407
      1.60268      4.86202     18.97499         0.002196      0.001941      0.003660
      0.05050      0.00407      1.60383         0.004488     -0.002881      0.000889
      0.00534      0.00194      8.26608         0.000255     -0.002908     -0.000398
     -4.79220      8.26940     15.79684        -0.002398     -0.001154      0.000505
      0.01762      0.00297      4.93777         0.002240      0.001184     -0.000247
     -4.78007      8.27049     12.46860        -0.000518      0.002857     -0.000418
     -0.04931     -0.00411     19.13078        -0.004203      0.002915     -0.001127
      1.20385      2.13614      1.78107         0.001516      0.002686     -0.000731
      1.18797      2.04286      8.65502        -0.000964      0.000631     -0.001116
      1.18371      2.07215     15.55275         0.003023      0.001278      0.000706
      3.59379      6.20029      5.18180        -0.003124     -0.001280     -0.000425
      3.58949      6.22955     12.07954         0.000856     -0.000704      0.001191
      3.57372      6.13597     18.95341        -0.001571     -0.002587      0.000595
      7.18585     -0.00835      1.71953         0.000470      0.001458     -0.002055
      7.19627      0.00085      8.63953         0.002724     -0.000505     -0.000546
      7.14130      0.00395     15.53219         0.001018     -0.000350      0.001433
      2.41237     -0.00394      5.20232        -0.001312      0.000248     -0.001377
     -2.41888      8.27162     12.09510        -0.002670      0.000509      0.000200
      2.36761      0.00837     19.01514        -0.000474     -0.001433      0.002040
     -3.56041      6.15258      1.76354         0.000824     -0.001043     -0.001301
      5.95521      6.22448      8.64704         0.000759     -0.002951     -0.000784
     -3.58180      6.20633     15.54010         0.001381      0.001097      0.000314
     -1.19278      2.06606      5.19446        -0.001492     -0.000945     -0.000345
     -1.17777      2.04796     12.08749        -0.000638      0.003006      0.000879
     -1.21426      2.12000     18.97101        -0.000714      0.001135      0.001106
     -0.01277      5.49181      6.92688        -0.002337      0.000974      0.000111
     -0.00935      5.50365     13.81150        -0.001144     -0.003586      0.001535
     -0.02621      5.49502      0.00911        -0.003131      0.000909     -0.001034
      4.78687      2.76882      6.92302         0.001156      0.003658     -0.001419
      4.79033      2.78064     13.80765         0.002185     -0.001094      0.000087
      4.80380      2.77741     20.72548         0.003081     -0.000979      0.000901
      4.75266      2.70851      3.47369        -0.000703     -0.002036     -0.005829
      4.76832      2.74174     10.40395        -0.001010     -0.001074      0.000103
      4.76226      2.73618     17.27499        -0.001236      0.003646      0.001494
      0.01525      5.53623      3.45953         0.001369     -0.003714     -0.001575
      0.00908      5.53074     10.33059         0.001206      0.001154      0.000065
      0.02490      5.56405     17.26086         0.000994      0.002075      0.005773
      3.66641      0.24735      1.72811        -0.000527     -0.001001      0.003470
      3.67839      0.24944      8.63901         0.007527     -0.000971      0.001194
      3.66332      0.25058     15.55460        -0.005975     -0.002255      0.004080
      1.11419      8.02189      5.17999         0.005373      0.001572     -0.003604
      1.09911      8.02301     12.09553        -0.008354      0.000440     -0.001168
      1.11121      8.02510     19.00637         0.001051      0.000242     -0.003437
      7.50831      3.04181      1.73433        -0.001909      0.001561      0.002350
      7.50005      3.05795      8.64762         0.002413     -0.003495      0.006307
      7.49876      3.06372     15.55450        -0.000165      0.000053     -0.008398
     -2.72112      5.20868      5.18000        -0.000856      0.000422      0.009733
     -2.72258      5.21451     12.08696        -0.001948      0.002668     -0.006652
     -2.73076      5.23069     19.00023         0.000807     -0.001429     -0.002200
      3.16109      4.97295      1.70953        -0.005421     -0.006615      0.000150
      3.15471      4.97140      8.63307         0.003217      0.000229     -0.002187
      3.15274      4.95285     15.53200        -0.000195      0.001422     -0.006274
      1.62481      3.31952      5.20252        -0.001236     -0.000604      0.006375
      1.62274      3.30104     12.10151        -0.003768     -0.000772      0.002093
      1.61650      3.29947     19.02505         0.004688      0.006290      0.000691
      0.05460      0.00735      3.95837        -0.000612     -0.000529      0.002286
     -4.78466      8.27066     13.44670        -0.002710     -0.000652     -0.000437
      9.10355     -0.03736     20.02306        -0.001780      0.000563     -0.000501
      0.44827      0.03718      0.71085         0.001651     -0.000490      0.000635
      0.00986      0.00180      7.28795         0.002742      0.000608      0.001169
     -4.82937      8.26505     16.77625         0.000682      0.000524     -0.002530
 -----------------------------------------------------------------------------------
    total drift:                                0.001387     -0.000436     -0.000658


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -934.63268836 eV

  energy  without entropy=     -934.63268836  energy(sigma->0) =     -934.63268836
 
 d Force = 0.1232465E-03[ 0.762E-04, 0.170E-03]  d Energy = 0.1223221E-03 0.924E-06
 d Force = 0.1046101E+00[ 0.105E+00, 0.105E+00]  d Ewald  = 0.1046089E+00 0.122E-05


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.04: real time    0.04


--------------------------------------------------------------------------------------------------------


 stress matrix after NEB project (eV)
    -46.87828      0.53668     -0.05269
      0.53668    -43.86486     -0.25190
     -0.05269     -0.25190    -45.82309
  FORCES: max atom, RMS     0.011292    0.005455
  FORCE total and by dimension    0.062674    0.009733
  Stress total and by dimension   78.880693   46.878283
 Conjugate gradient step on ions:
 trial-energy change:   -0.000122  1 .order   -0.000123   -0.000170   -0.000076
  (g-gl).g = 0.125E-03      g.g   = 0.136E-03  gl.gl    = 0.174E-03
 g(Force)  = 0.136E-03   g(Stress)= 0.000E+00 ortho     = 0.776E-05
 gamma     =   0.71879
 trial     =   1.20395
 opt step  =   2.18044  (harmonic =   2.18044) maximal distance =0.00180265
 next E    =  -934.632720   (d E  =  -0.00015)


--------------------------------------------------------------------------------------------------------


    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   :      61324.46 KBytes
  max/ min on nodes  :       5746.92       4788.85

    ORTHCH:  cpu time    0.24: real time    0.24
     LOOP+:  cpu time   10.43: real time   10.48


----------------------------------------- Iteration   97(   1)  ---------------------------------------


    POTLOK:  cpu time    0.03: real time    0.03
    SETDIJ:  cpu time    0.01: real time    0.01
     EDDAV:  cpu time    1.74: real time    1.75
       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    1.83: real time    1.84

 eigenvalue-minimisations  :  4176
 total energy-change (2. order) : 0.1462200E-03  (-0.8161741E-02)
 number of electron     863.9999970 magnetization 
 augmentation part      122.8603301 magnetization 

 Broyden mixing:
  rms(total) = 0.63567E-02    rms(broyden)= 0.63309E-02
  rms(prec ) = 0.64716E-02
  weight for this iteration     100.00

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      3158.96111844
  Ewald energy   TEWEN  =    -49543.69635796
  -Hartree energ DENC   =    -17288.11022481
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      3631.58268605
  PAW double counting   =    101751.99071196  -101748.24546171
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -8039.80129782
  atomic energy  EATOM  =     67142.68628395
  ---------------------------------------------------
  free energy    TOTEN  =      -934.63254191 eV

  energy without entropy =     -934.63254191  energy(sigma->0) =     -934.63254191


--------------------------------------------------------------------------------------------------------




----------------------------------------- Iteration   97(   2)  ---------------------------------------


    POTLOK:  cpu time    0.03: real time    0.03
    SETDIJ:  cpu time    0.01: real time    0.01
    EDDIAG:  cpu time    0.34: real time    0.34
  RMM-DIIS:  cpu time    0.72: real time    0.73
    ORTHCH:  cpu time    0.12: real time    0.12
       DOS:  cpu time    0.00: real time    0.00
    CHARGE:  cpu time    0.04: real time    0.05
    MIXING:  cpu time    0.00: real time    0.00
    --------------------------------------------
      LOOP:  cpu time    1.27: real time    1.28

 eigenvalue-minimisations  :  4176
 total energy-change (2. order) :-0.2004213E-03  (-0.2287741E-03)
 number of electron     863.9999970 magnetization 
 augmentation part      122.8603401 magnetization 

 Broyden mixing:
  rms(total) = 0.24537E-02    rms(broyden)= 0.24450E-02
  rms(prec ) = 0.25661E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.9934
  0.9934

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      3158.96111844
  Ewald energy   TEWEN  =    -49543.69635796
  -Hartree energ DENC   =    -17288.09372335
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      3631.58145139
  PAW double counting   =    101750.35790040  -101746.61270756
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -8039.81670764
  atomic energy  EATOM  =     67142.68628395
  ---------------------------------------------------
  free energy    TOTEN  =      -934.63274233 eV

  energy without entropy =     -934.63274233  energy(sigma->0) =     -934.63274233


--------------------------------------------------------------------------------------------------------




----------------------------------------- Iteration   97(   3)  ---------------------------------------


    POTLOK:  cpu time    0.03: real time    0.03
    SETDIJ:  cpu time    0.01: real time    0.01
    EDDIAG:  cpu time    0.40: real time    0.40
  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    0.05
    MIXING:  cpu time    0.00: real time    0.00
    --------------------------------------------
      LOOP:  cpu time    1.52: real time    1.53

 eigenvalue-minimisations  :  5155
 total energy-change (2. order) : 0.1520882E-04  (-0.7564614E-05)
 number of electron     863.9999970 magnetization 
 augmentation part      122.8602924 magnetization 

 Broyden mixing:
  rms(total) = 0.15164E-02    rms(broyden)= 0.15152E-02
  rms(prec ) = 0.15953E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.6454
  1.0573  2.2334

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      3158.96111844
  Ewald energy   TEWEN  =    -49543.69635796
  -Hartree energ DENC   =    -17288.09385696
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      3631.58150342
  PAW double counting   =    101749.98822208  -101746.24263591
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -8039.81700417
  atomic energy  EATOM  =     67142.68628395
  ---------------------------------------------------
  free energy    TOTEN  =      -934.63272712 eV

  energy without entropy =     -934.63272712  energy(sigma->0) =     -934.63272712


--------------------------------------------------------------------------------------------------------




----------------------------------------- Iteration   97(   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    0.76: real time    0.76
    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    1.30: real time    1.31

 eigenvalue-minimisations  :  4297
 total energy-change (2. order) : 0.3392634E-05  (-0.3484170E-05)
 number of electron     863.9999970 magnetization 
 augmentation part      122.8602217 magnetization 

 Broyden mixing:
  rms(total) = 0.46543E-03    rms(broyden)= 0.46490E-03
  rms(prec ) = 0.49090E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.3308
  2.2496  0.9822  0.7606

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      3158.96111844
  Ewald energy   TEWEN  =    -49543.69635796
  -Hartree energ DENC   =    -17288.09525822
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      3631.58166191
  PAW double counting   =    101749.46497746  -101745.71855013
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -8039.81659917
  atomic energy  EATOM  =     67142.68628395
  ---------------------------------------------------
  free energy    TOTEN  =      -934.63272373 eV

  energy without entropy =     -934.63272373  energy(sigma->0) =     -934.63272373


--------------------------------------------------------------------------------------------------------




----------------------------------------- Iteration   97(   5)  ---------------------------------------


    POTLOK:  cpu time    0.03: real time    0.03
    SETDIJ:  cpu time    0.01: real time    0.01
    EDDIAG:  cpu time    0.34: real time    0.34
  RMM-DIIS:  cpu time    0.53: real time    0.53
    ORTHCH:  cpu time    0.12: real time    0.12
       DOS:  cpu time    0.00: real time    0.00
    --------------------------------------------
      LOOP:  cpu time    1.03: real time    1.03

 eigenvalue-minimisations  :  2675
 total energy-change (2. order) : 0.6946211E-06  (-0.1195016E-06)
 number of electron     863.9999970 magnetization 
 augmentation part      122.8602217 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      3158.96111844
  Ewald energy   TEWEN  =    -49543.69635796
  -Hartree energ DENC   =    -17288.09428098
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      3631.58159220
  PAW double counting   =    101749.41275389  -101745.66624259
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -8039.81758998
  atomic energy  EATOM  =     67142.68628395
  ---------------------------------------------------
  free energy    TOTEN  =      -934.63272303 eV

  energy without entropy =     -934.63272303  energy(sigma->0) =     -934.63272303


--------------------------------------------------------------------------------------------------------




 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 -71.5080       2 -71.4723       3 -71.4814       4 -71.4813       5 -71.4721
       6 -71.5079       7 -71.5048       8 -71.4623       9 -71.4912      10 -71.4908
      11 -71.4622      12 -71.5047      13 -71.4981      14 -71.4615      15 -71.5043
      16 -71.5042      17 -71.4610      18 -71.4978      19 -71.4743      20 -71.4974
      21 -71.5017      22 -71.5019      23 -71.4972      24 -71.4742      25 -71.4933
      26 -71.4878      27 -71.5292      28 -71.5290      29 -71.4879      30 -71.4934
      31 -71.5032      32 -71.4841      33 -71.5129      34 -71.5130      35 -71.4843
      36 -71.5036      37 -71.7466      38 -71.7318      39 -71.6955      40 -71.6959
      41 -71.7321      42 -71.7469      43 -71.7336      44 -71.7317      45 -71.7079
      46 -71.7087      47 -71.7321      48 -71.7342      49 -71.7062      50 -71.7351
      51 -71.7086      52 -71.7093      53 -71.7355      54 -71.7065      55 -71.6950
      56 -71.6989      57 -71.7015      58 -71.7012      59 -71.6985      60 -71.6947
      61 -71.7477      62 -71.6934      63 -71.6928      64 -71.6929      65 -71.6930
      66 -71.7479      67 -71.7322      68 -71.6948      69 -71.6952      70 -71.6950
      71 -71.6947      72 -71.7322      73 -71.3072      74 -71.0910      75 -71.1482
      76 -71.1484      77 -71.0908      78 -71.3077      79 -44.6558      80 -44.5934
      81 -44.6187      82 -44.6189      83 -44.5934      84 -44.6561      85 -44.7007
      86 -44.6005      87 -44.6136      88 -44.6137      89 -44.6006      90 -44.7012
      91 -44.6193      92 -44.5911      93 -44.6290      94 -44.6292      95 -44.5909
      96 -44.6194      97 -44.7952      98 -44.9536      99 -44.8751     100 -44.9541
     101 -44.7954     102 -44.8755     103 -44.8292     104 -44.8676     105 -44.9031
     106 -44.9028     107 -44.8671     108 -44.8290     109 -86.5544     110 -86.5463
     111 -86.5387     112 -86.5388     113 -86.5463     114 -86.5543     115 -86.5769
     116 -86.5411     117 -86.5378     118 -86.5378     119 -86.5410     120 -86.5771
     121 -86.5649     122 -86.5411     123 -86.5457     124 -86.5457     125 -86.5410
     126 -86.5650     127 -35.7929     128 -35.7682     129 -36.1956     130 -36.1938
     131 -35.7675     132 -35.7918
 
 
 
 E-fermi :   2.0527     XC(G=0): -10.0062     alpha+bet :-11.5698


 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -36.0608      2.00000
      2     -36.0603      2.00000
      3     -36.0176      2.00000
      4     -36.0173      2.00000
      5     -35.9905      2.00000
      6     -35.9901      2.00000
      7     -35.9888      2.00000
      8     -35.9884      2.00000
      9     -35.9478      2.00000
     10     -35.9476      2.00000
     11     -35.9176      2.00000
     12     -35.9173      2.00000
     13     -35.8203      2.00000
     14     -35.8198      2.00000
     15     -35.7841      2.00000
     16     -35.7837      2.00000
     17     -35.7520      2.00000
     18     -35.7518      2.00000
     19     -35.7490      2.00000
     20     -35.7488      2.00000
     21     -35.7419      2.00000
     22     -35.7417      2.00000
     23     -35.7382      2.00000
     24     -35.7382      2.00000
     25     -35.7241      2.00000
     26     -35.7231      2.00000
     27     -35.7169      2.00000
     28     -35.7169      2.00000
     29     -35.7145      2.00000
     30     -35.7135      2.00000
     31     -18.3181      2.00000
     32     -18.2983      2.00000
     33     -18.2953      2.00000
     34     -18.2828      2.00000
     35     -18.2706      2.00000
     36     -18.2580      2.00000
     37     -18.2550      2.00000
     38     -18.2476      2.00000
     39     -18.2469      2.00000
     40     -18.2248      2.00000
     41     -18.2204      2.00000
     42     -18.1693      2.00000
     43     -18.1662      2.00000
     44     -18.1583      2.00000
     45     -18.1519      2.00000
     46     -18.1514      2.00000
     47     -18.0726      2.00000
     48     -18.0643      2.00000
     49     -17.5638      2.00000
     50     -17.4504      2.00000
     51     -17.4442      2.00000
     52     -17.3004      2.00000
     53     -17.2925      2.00000
     54     -17.2752      2.00000
     55     -17.2441      2.00000
     56     -17.2412      2.00000
     57     -17.2346      2.00000
     58     -17.2337      2.00000
     59     -17.2303      2.00000
     60     -17.2286      2.00000
     61     -17.2102      2.00000
     62     -17.1833      2.00000
     63     -17.1827      2.00000
     64     -17.1807      2.00000
     65     -17.1789      2.00000
     66     -17.1751      2.00000
     67     -17.1600      2.00000
     68     -17.1482      2.00000
     69     -17.1328      2.00000
     70     -17.1136      2.00000
     71     -17.1076      2.00000
     72     -17.1019      2.00000
     73     -17.0883      2.00000
     74     -17.0836      2.00000
     75     -17.0818      2.00000
     76     -17.0813      2.00000
     77     -17.0777      2.00000
     78     -17.0720      2.00000
     79     -17.0705      2.00000
     80     -17.0553      2.00000
     81     -17.0517      2.00000
     82     -17.0464      2.00000
     83     -17.0437      2.00000
     84     -17.0378      2.00000
     85     -17.0351      2.00000
     86     -17.0284      2.00000
     87     -17.0269      2.00000
     88     -17.0036      2.00000
     89     -16.9916      2.00000
     90     -16.9621      2.00000
     91     -16.9605      2.00000
     92     -16.9511      2.00000
     93     -16.9342      2.00000
     94     -16.9269      2.00000
     95     -16.9215      2.00000
     96     -16.9192      2.00000
     97     -16.9097      2.00000
     98     -16.8972      2.00000
     99     -16.8938      2.00000
    100     -16.8891      2.00000
    101     -16.8866      2.00000
    102     -16.8837      2.00000
    103     -16.8798      2.00000
    104     -16.8770      2.00000
    105     -16.8740      2.00000
    106     -16.8677      2.00000
    107     -16.8638      2.00000
    108     -16.8627      2.00000
    109     -16.8576      2.00000
    110     -16.8516      2.00000
    111     -16.8513      2.00000
    112     -16.8471      2.00000
    113     -16.8440      2.00000
    114     -16.8428      2.00000
    115     -16.8366      2.00000
    116     -16.8046      2.00000
    117     -16.8041      2.00000
    118     -16.7920      2.00000
    119     -16.7833      2.00000
    120     -16.7772      2.00000
    121     -16.7730      2.00000
    122     -16.7360      2.00000
    123     -16.7302      2.00000
    124     -16.6995      2.00000
    125     -16.6964      2.00000
    126     -16.6949      2.00000
    127     -16.6881      2.00000
    128     -16.6848      2.00000
    129     -16.6840      2.00000
    130     -16.6759      2.00000
    131     -16.6459      2.00000
    132     -16.6444      2.00000
    133     -16.6385      2.00000
    134     -16.6300      2.00000
    135     -16.6147      2.00000
    136     -16.6136      2.00000
    137     -16.5983      2.00000
    138     -16.5945      2.00000
    139     -15.5858      2.00000
    140     -15.4421      2.00000
    141     -15.4418      2.00000
    142     -15.4339      2.00000
    143     -15.4241      2.00000
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    364       0.5084      2.00000
    365       0.5172      2.00000
    366       0.5634      2.00000
    367       0.8353      2.00000
    368       0.8793      2.00000
    369       0.9161      2.00000
    370       0.9274      2.00000
    371       0.9393      2.00000
    372       0.9591      2.00000
    373       0.9940      2.00000
    374       1.0405      2.00000
    375       1.0629      2.00000
    376       1.0655      2.00000
    377       1.0922      2.00000
    378       1.1030      2.00000
    379       1.1398      2.00000
    380       1.1492      2.00000
    381       1.1527      2.00000
    382       1.1717      2.00000
    383       1.1813      2.00000
    384       1.1815      2.00000
    385       1.1852      2.00000
    386       1.2112      2.00000
    387       1.2258      2.00000
    388       1.2294      2.00000
    389       1.2440      2.00000
    390       1.2445      2.00000
    391       1.2587      2.00000
    392       1.2748      2.00000
    393       1.2940      2.00000
    394       1.2972      2.00000
    395       1.3086      2.00000
    396       1.3187      2.00000
    397       1.3351      2.00000
    398       1.3449      2.00000
    399       1.3488      2.00000
    400       1.3634      2.00000
    401       1.3782      2.00000
    402       1.3884      2.00000
    403       1.4034      2.00000
    404       1.4092      2.00000
    405       1.4354      2.00000
    406       1.4422      2.00000
    407       1.4684      2.00000
    408       1.4718      2.00000
    409       1.4843      2.00000
    410       1.4848      2.00000
    411       1.5069      2.00000
    412       1.5184      2.00000
    413       1.5479      2.00000
    414       1.5513      2.00000
    415       1.5564      2.00000
    416       1.5683      2.00000
    417       1.5697      2.00000
    418       1.5831      2.00000
    419       1.5962      2.00000
    420       1.6015      2.00000
    421       1.6128      2.00000
    422       1.6289      2.00000
    423       1.6360      2.00000
    424       1.6609      2.00000
    425       1.6692      2.00000
    426       1.7386      2.00000
    427       1.7684      2.00000
    428       1.7824      2.00000
    429       1.7949      2.00000
    430       1.8016      2.00000
    431       1.8075      2.00000
    432       1.8154      2.00000
    433       7.6568      0.00000
    434       8.1104      0.00000
    435       8.1523      0.00000
    436       8.1835      0.00000
    437       8.1920      0.00000
    438       8.4258      0.00000
    439       8.4382      0.00000
    440       8.4492      0.00000
    441       8.4675      0.00000
    442       8.4794      0.00000
    443       8.5191      0.00000
    444       8.5524      0.00000
    445       8.5527      0.00000
    446       8.6051      0.00000
    447       8.6309      0.00000
    448       8.6533      0.00000
    449       8.6604      0.00000
    450       8.7606      0.00000
    451       8.7705      0.00000
    452       8.7860      0.00000
    453       8.8251      0.00000
    454       8.8460      0.00000
    455       8.8661      0.00000
    456       8.8662      0.00000
    457       8.8924      0.00000
    458       8.9049      0.00000
    459       8.9211      0.00000
    460       8.9320      0.00000
    461       8.9414      0.00000
    462       8.9764      0.00000
    463       8.9803      0.00000
    464       8.9908      0.00000
    465       9.0286      0.00000
    466       9.0729      0.00000
    467       9.0740      0.00000
    468       9.0892      0.00000
    469       9.1294      0.00000
    470       9.1463      0.00000
    471       9.1474      0.00000
    472       9.1585      0.00000
    473       9.1607      0.00000
    474       9.1762      0.00000
    475       9.2184      0.00000
    476       9.2243      0.00000
    477       9.2334      0.00000
    478       9.2444      0.00000
    479       9.2614      0.00000
    480       9.2814      0.00000
    481       9.3054      0.00000
    482       9.3229      0.00000
    483       9.3255      0.00000
    484       9.3444      0.00000
    485       9.3535      0.00000
    486       9.3539      0.00000
    487       9.3659      0.00000
    488       9.3747      0.00000
    489       9.3891      0.00000
    490       9.4065      0.00000
    491       9.4109      0.00000
    492       9.4160      0.00000
    493       9.4350      0.00000
    494       9.4365      0.00000
    495       9.4442      0.00000
    496       9.4467      0.00000
    497       9.4577      0.00000
    498       9.4645      0.00000
    499       9.4767      0.00000
    500       9.4859      0.00000
    501       9.4950      0.00000
    502       9.5022      0.00000
    503       9.5174      0.00000
    504       9.5491      0.00000
    505       9.5563      0.00000
    506       9.5787      0.00000
    507       9.5846      0.00000
    508       9.6122      0.00000
    509       9.6428      0.00000
    510       9.6513      0.00000
    511       9.6733      0.00000
    512       9.6921      0.00000
    513       9.7087      0.00000
    514       9.7160      0.00000
    515       9.7335      0.00000
    516       9.7507      0.00000
    517       9.7644      0.00000
    518       9.7838      0.00000
    519       9.8061      0.00000
    520       9.8351      0.00000
    521       9.8412      0.00000
    522       9.8672      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
 12.376 -15.074   0.024  -0.065  -0.044  -0.030   0.081   0.055
-15.074  18.381  -0.030   0.082   0.056   0.038  -0.104  -0.070
  0.024  -0.030  -8.567   0.025   0.020  10.309  -0.034  -0.027
 -0.065   0.082   0.025  -8.642  -0.054  -0.034  10.409   0.073
 -0.044   0.056   0.020  -0.054  -8.600  -0.027   0.073  10.353
 -0.030   0.038  10.309  -0.034  -0.027 -12.255   0.046   0.037
  0.081  -0.104  -0.034  10.409   0.073   0.046 -12.389  -0.098
  0.055  -0.070  -0.027   0.073  10.353   0.037  -0.098 -12.315
 total augmentation occupancy for first ion, spin component:           1
  2.917   0.521  -0.089   0.245   0.169  -0.038   0.108   0.074
  0.521   0.138  -0.084   0.229   0.157  -0.021   0.060   0.041
 -0.089  -0.084   2.209  -0.037  -0.044   0.262  -0.036  -0.031
  0.245   0.229  -0.037   2.372   0.112  -0.036   0.374   0.081
  0.169   0.157  -0.044   0.112   2.264  -0.031   0.081   0.309
 -0.038  -0.021   0.262  -0.036  -0.031   0.035  -0.011  -0.009
  0.108   0.060  -0.036   0.374   0.081  -0.011   0.069   0.024
  0.074   0.041  -0.031   0.081   0.309  -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    0.44: real time    0.44
    STRESS:  cpu time    1.33: real time    1.33
    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  3158.96112  3158.96112  3158.96112
  Ewald  -16824.84316-16859.45178-15859.87014    17.94753    41.84096   -41.98997
  Hartree  5625.75049  5606.06954  6056.27118     8.77748    24.29880    -7.05427
  E(xc)   -4053.11984 -4053.26776 -4048.54471     0.06143     0.03166    -0.27344
  Local   -2061.89211 -2013.72077 -3379.18169   -25.81986   -66.05931    31.89511
  n-local -2180.12348 -2180.99883 -2195.70820    -0.14087     0.47282     0.94989
  augment  1163.90078  1164.39299  1164.16592    -0.00317    -0.05917     1.00857
  Kinetic 15124.47696 15134.11862 15058.07889    -0.28556    -0.78184    15.39446
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total     -46.88926   -43.89687   -45.82763     0.53698    -0.25608    -0.06963
  in kB     -45.85174   -42.92557   -44.81360     0.52510    -0.25042    -0.06809
  external pressure =      -44.53 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
 -----------------------------------------------------------------------------------------------
   0.861E+02 -.130E+01 0.100E+03   -.104E+03 0.111E+02 -.127E+03   0.179E+02 -.977E+01 0.263E+02   -.108E-02 -.738E-04 -.661E-03
   0.851E+02 -.231E+01 0.916E+02   -.101E+03 0.134E+02 -.119E+03   0.158E+02 -.111E+02 0.275E+02   -.740E-03 -.822E-03 0.715E-03
   0.938E+02 0.546E+01 0.111E+03   -.112E+03 0.330E+01 -.138E+03   0.184E+02 -.876E+01 0.267E+02   -.574E-03 -.395E-03 0.611E-03
   -.938E+02 -.545E+01 -.111E+03   0.112E+03 -.331E+01 0.138E+03   -.184E+02 0.877E+01 -.267E+02   0.625E-03 0.458E-03 -.526E-03
   -.851E+02 0.231E+01 -.916E+02   0.101E+03 -.134E+02 0.119E+03   -.158E+02 0.111E+02 -.275E+02   0.864E-03 0.864E-03 -.621E-03
   -.861E+02 0.131E+01 -.100E+03   0.104E+03 -.111E+02 0.127E+03   -.179E+02 0.977E+01 -.263E+02   0.115E-02 0.175E-03 0.677E-03
   -.436E+02 0.730E+02 0.100E+03   0.430E+02 -.920E+02 -.128E+03   0.660E+00 0.189E+02 0.278E+02   -.670E-03 0.368E-03 -.108E-03
   -.402E+02 0.727E+02 0.927E+02   0.384E+02 -.914E+02 -.121E+03   0.182E+01 0.187E+02 0.278E+02   -.586E-03 0.104E-02 -.182E-03
   -.510E+02 0.768E+02 0.112E+03   0.516E+02 -.963E+02 -.139E+03   -.566E+00 0.195E+02 0.271E+02   -.171E-02 0.280E-03 -.158E-03
   0.510E+02 -.768E+02 -.112E+03   -.516E+02 0.963E+02 0.139E+03   0.566E+00 -.195E+02 -.271E+02   0.160E-02 -.258E-03 0.243E-03
   0.402E+02 -.727E+02 -.927E+02   -.384E+02 0.914E+02 0.121E+03   -.182E+01 -.187E+02 -.278E+02   0.511E-03 -.105E-02 0.176E-03
   0.436E+02 -.730E+02 -.100E+03   -.430E+02 0.919E+02 0.128E+03   -.662E+00 -.189E+02 -.278E+02   0.586E-03 -.390E-03 0.591E-04
   -.426E+02 -.773E+02 0.990E+02   0.600E+02 0.864E+02 -.127E+03   -.174E+02 -.905E+01 0.275E+02   0.749E-03 -.145E-04 0.157E-03
   -.440E+02 -.718E+02 0.926E+02   0.614E+02 0.795E+02 -.120E+03   -.174E+02 -.766E+01 0.277E+02   0.642E-03 -.191E-03 -.113E-02
   -.419E+02 -.844E+02 0.112E+03   0.590E+02 0.947E+02 -.139E+03   -.170E+02 -.103E+02 0.270E+02   0.304E-03 -.125E-03 -.252E-03
   0.419E+02 0.844E+02 -.112E+03   -.590E+02 -.947E+02 0.139E+03   0.170E+02 0.103E+02 -.270E+02   -.271E-03 0.334E-04 0.324E-03
   0.440E+02 0.718E+02 -.926E+02   -.614E+02 -.795E+02 0.120E+03   0.174E+02 0.765E+01 -.277E+02   -.571E-03 0.110E-03 0.110E-02
   0.426E+02 0.773E+02 -.990E+02   -.600E+02 -.864E+02 0.127E+03   0.174E+02 0.905E+01 -.275E+02   -.699E-03 -.558E-04 -.130E-03
   -.856E+02 -.185E+01 0.972E+02   0.101E+03 -.879E+01 -.125E+03   -.157E+02 0.106E+02 0.276E+02   -.984E-03 -.425E-03 -.876E-04
   -.103E+03 -.879E+01 0.106E+03   0.121E+03 -.276E+00 -.133E+03   -.178E+02 0.906E+01 0.268E+02   -.216E-02 -.141E-02 -.568E-03
   -.882E+02 -.460E+01 0.106E+03   0.104E+03 -.581E+01 -.134E+03   -.157E+02 0.104E+02 0.274E+02   -.232E-03 -.375E-03 -.922E-03
   0.882E+02 0.461E+01 -.106E+03   -.104E+03 0.580E+01 0.134E+03   0.157E+02 -.104E+02 -.274E+02   0.333E-03 0.467E-03 0.901E-03
   0.103E+03 0.879E+01 -.106E+03   -.121E+03 0.271E+00 0.133E+03   0.178E+02 -.906E+01 -.268E+02   0.217E-02 0.148E-02 0.493E-03
   0.856E+02 0.186E+01 -.972E+02   -.101E+03 0.877E+01 0.125E+03   0.157E+02 -.106E+02 -.276E+02   0.103E-02 0.499E-03 0.999E-04
   0.441E+02 -.774E+02 0.910E+02   -.430E+02 0.974E+02 -.118E+03   -.103E+01 -.199E+02 0.268E+02   -.476E-03 0.670E-03 0.704E-04
   0.593E+02 -.881E+02 0.105E+03   -.608E+02 0.109E+03 -.132E+03   0.149E+01 -.205E+02 0.264E+02   -.115E-02 0.185E-02 0.710E-04
   0.472E+02 -.803E+02 0.108E+03   -.482E+02 0.101E+03 -.135E+03   0.106E+01 -.203E+02 0.268E+02   -.562E-03 0.414E-03 -.247E-03
   -.472E+02 0.803E+02 -.108E+03   0.482E+02 -.101E+03 0.135E+03   -.106E+01 0.203E+02 -.268E+02   0.451E-03 -.443E-03 0.359E-03
   -.593E+02 0.881E+02 -.105E+03   0.608E+02 -.109E+03 0.132E+03   -.149E+01 0.205E+02 -.264E+02   0.105E-02 -.187E-02 -.183E-03
   -.441E+02 0.774E+02 -.910E+02   0.430E+02 -.974E+02 0.118E+03   0.103E+01 0.199E+02 -.268E+02   0.368E-03 -.679E-03 0.190E-05
   0.435E+02 0.758E+02 0.893E+02   -.609E+02 -.848E+02 -.116E+03   0.175E+02 0.902E+01 0.268E+02   0.626E-03 -.216E-03 0.105E-02
   0.456E+02 0.942E+02 0.106E+03   -.623E+02 -.106E+03 -.132E+03   0.167E+02 0.116E+02 0.265E+02   0.963E-03 -.646E-03 0.821E-03
   0.404E+02 0.815E+02 0.108E+03   -.568E+02 -.925E+02 -.135E+03   0.164E+02 0.110E+02 0.270E+02   0.354E-03 -.505E-04 0.144E-02
   -.403E+02 -.815E+02 -.108E+03   0.568E+02 0.925E+02 0.135E+03   -.164E+02 -.110E+02 -.270E+02   -.313E-03 -.698E-04 -.145E-02
   -.457E+02 -.941E+02 -.106E+03   0.624E+02 0.106E+03 0.132E+03   -.167E+02 -.116E+02 -.265E+02   -.860E-03 0.643E-03 -.819E-03
   -.435E+02 -.758E+02 -.893E+02   0.610E+02 0.849E+02 0.116E+03   -.175E+02 -.902E+01 -.268E+02   -.597E-03 0.100E-03 -.109E-02
   -.603E+02 -.289E+02 -.641E+01   0.856E+02 0.488E+02 0.684E+01   -.253E+02 -.199E+02 -.432E+00   0.370E-03 0.447E-03 0.410E-03
   -.644E+02 -.214E+02 -.970E+01   0.901E+02 0.403E+02 0.962E+01   -.257E+02 -.189E+02 0.874E-01   0.271E-03 0.358E-03 -.221E-03
   -.645E+02 -.279E+02 0.369E+01   0.904E+02 0.474E+02 -.310E+01   -.259E+02 -.196E+02 -.589E+00   0.362E-03 -.149E-03 0.737E-03
   0.645E+02 0.279E+02 -.372E+01   -.904E+02 -.474E+02 0.313E+01   0.259E+02 0.196E+02 0.588E+00   -.439E-03 0.921E-04 -.656E-03
   0.644E+02 0.214E+02 0.972E+01   -.901E+02 -.403E+02 -.963E+01   0.257E+02 0.189E+02 -.882E-01   -.248E-03 -.337E-03 0.155E-03
   0.603E+02 0.289E+02 0.642E+01   -.856E+02 -.488E+02 -.684E+01   0.253E+02 0.199E+02 0.431E+00   -.322E-03 -.402E-03 -.400E-03
   0.557E+02 -.451E+02 -.941E+00   -.855E+02 0.573E+02 0.613E+00   0.299E+02 -.122E+02 0.329E+00   -.643E-03 0.229E-03 -.330E-03
   0.515E+02 -.456E+02 -.530E+01   -.807E+02 0.584E+02 0.464E+01   0.292E+02 -.129E+02 0.659E+00   -.343E-03 0.292E-03 -.120E-02
   0.545E+02 -.402E+02 0.108E+02   -.842E+02 0.529E+02 -.109E+02   0.298E+02 -.126E+02 0.696E-01   -.847E-03 -.290E-03 -.643E-03
   -.545E+02 0.402E+02 -.108E+02   0.843E+02 -.529E+02 0.109E+02   -.298E+02 0.126E+02 -.683E-01   0.820E-03 0.310E-03 0.701E-03
   -.515E+02 0.456E+02 0.530E+01   0.807E+02 -.584E+02 -.464E+01   -.292E+02 0.129E+02 -.660E+00   0.299E-03 -.266E-03 0.111E-02
   -.557E+02 0.451E+02 0.929E+00   0.856E+02 -.573E+02 -.601E+00   -.299E+02 0.122E+02 -.328E+00   0.655E-03 -.207E-03 0.332E-03
   0.543E+01 0.661E+02 -.175E+01   -.170E+01 -.981E+02 0.187E+01   -.374E+01 0.321E+02 -.108E+00   -.152E-03 -.231E-03 0.754E-03
   0.131E+02 0.664E+02 -.526E+01   -.973E+01 -.982E+02 0.474E+01   -.341E+01 0.318E+02 0.520E+00   0.245E-03 -.606E-04 0.641E-03
   0.111E+02 0.687E+02 0.104E+02   -.698E+01 -.101E+03 -.105E+02   -.411E+01 0.319E+02 0.120E+00   -.116E-03 -.365E-03 0.367E-03
   -.111E+02 -.687E+02 -.104E+02   0.696E+01 0.101E+03 0.105E+02   0.411E+01 -.319E+02 -.120E+00   0.699E-04 0.362E-03 -.311E-03
   -.131E+02 -.664E+02 0.527E+01   0.971E+01 0.982E+02 -.475E+01   0.341E+01 -.318E+02 -.521E+00   -.281E-03 0.929E-04 -.719E-03
   -.542E+01 -.661E+02 0.175E+01   0.169E+01 0.982E+02 -.186E+01   0.373E+01 -.321E+02 0.108E+00   0.170E-03 0.235E-03 -.770E-03
   -.884E+02 0.139E+02 0.588E+01   0.117E+03 0.621E+00 -.736E+01   -.286E+02 -.145E+02 0.148E+01   -.168E-03 -.374E-04 0.872E-03
   -.888E+02 0.127E+02 -.950E+01   0.118E+03 0.192E+01 0.107E+02   -.287E+02 -.146E+02 -.116E+01   0.638E-03 0.589E-03 -.824E-03
   -.836E+02 0.114E+02 0.167E+02   0.112E+03 0.362E+01 -.183E+02   -.282E+02 -.150E+02 0.157E+01   -.730E-03 -.480E-03 -.980E-03
   0.836E+02 -.114E+02 -.167E+02   -.112E+03 -.362E+01 0.183E+02   0.282E+02 0.150E+02 -.157E+01   0.705E-03 0.554E-03 0.106E-02
   0.888E+02 -.127E+02 0.951E+01   -.118E+03 -.191E+01 -.107E+02   0.287E+02 0.146E+02 0.116E+01   -.703E-03 -.524E-03 0.704E-03
   0.884E+02 -.139E+02 -.590E+01   -.117E+03 -.612E+00 0.739E+01   0.286E+02 0.145E+02 -.149E+01   0.125E-03 0.168E-03 -.846E-03
   0.353E+02 -.737E+02 -.127E+02   -.625E+02 0.901E+02 0.141E+02   0.273E+02 -.164E+02 -.138E+01   -.667E-03 -.221E-03 0.938E-03
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 -----------------------------------------------------------------------------------------------
   0.611E-01 -.554E-02 0.141E-01   0.225E-12 0.304E-12 0.568E-13   -.598E-01 0.521E-02 -.146E-01   -.111E-03 0.216E-04 0.325E-03
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      2.80472      0.68323      0.50986        -0.004315      0.002643     -0.003396
      2.93401      0.74100      7.36899        -0.006483      0.000698     -0.004681
      2.79092      0.65495     14.33573         0.005984     -0.002606      0.007616
      1.98654      7.61751      6.39888        -0.005774      0.002789     -0.007222
      1.84343      7.53137     13.36557         0.006260     -0.000316      0.003644
      1.97304      7.58925     20.22455         0.004455     -0.002426      0.003565
      7.49181      2.16722      0.45131         0.001713      0.004409      0.003462
      7.43558      2.19218      7.36039        -0.001900      0.004532     -0.002059
      7.53633      2.14166     14.30400         0.000699     -0.000457      0.004655
     -2.75874      6.13074      6.43054        -0.000877     -0.000583     -0.006050
     -2.65810      6.08024     13.37419         0.002217     -0.004414      0.002040
     -2.71421      6.10525     20.28328        -0.001947     -0.004834     -0.004301
      3.95616      5.39345      0.44339         0.001458      0.004660      0.001373
      3.95260      5.34187      7.35293         0.002030     -0.002908      0.003133
      3.94806      5.44648     14.29164        -0.006009     -0.000670      0.003021
      0.82945      2.82589      6.44289         0.006929      0.000663     -0.003919
      0.82488      2.93058     13.38170        -0.001258      0.003082     -0.004484
      0.82139      2.87894     20.29119        -0.000014     -0.004327     -0.002834
      1.84826      7.54153      3.89732        -0.000292      0.003296     -0.000192
      1.95126      7.59914     10.86708        -0.000629     -0.000702      0.000035
      1.84730      7.54083     17.72352        -0.007123      0.004188      0.003681
      2.93014      0.73143      3.01090         0.006621     -0.003731     -0.003241
      2.82626      0.67326      9.86749         0.000160      0.001163      0.000163
      2.92942      0.73099     16.83734        -0.000055     -0.003016      0.000251
     -2.69563      6.13187      3.93106         0.003845      0.001230     -0.005126
     -2.80392      6.18715     10.87844        -0.002476      0.002094     -0.002005
     -2.79039      6.18968     17.78021         0.000736      0.005953     -0.007670
      7.56785      2.08286      2.95437        -0.000699     -0.006440      0.008529
      7.58132      2.08532      9.85616         0.002092     -0.001855      0.001619
      7.47331      2.14050     16.80343        -0.004202     -0.001187      0.005107
      0.83113      2.88170      3.94240        -0.002539     -0.002449      0.001337
      0.83382      2.73873     10.88767         0.001298     -0.000778      0.000091
      0.83857      2.77237     17.78887        -0.001083     -0.006742     -0.004105
      3.93908      5.49996      2.94573         0.001084      0.006421      0.003902
      3.94363      5.53358      9.84696        -0.000738      0.000659      0.000053
      3.94647      5.39059     16.79209         0.003250      0.002823      0.000058
     -0.85394      4.03479      1.74250         0.002413     -0.001661     -0.004514
     -0.83951      4.02522      8.63892        -0.003477     -0.001274     -0.000925
     -0.84812      4.03649     15.57833         0.002080     -0.000006      0.006227
      5.62573      4.23594      5.15618        -0.003206     -0.001137     -0.006139
      5.61705      4.24720     12.09569         0.001709      0.000026      0.000648
      5.63153      4.23767     18.99207        -0.002976      0.001462      0.004673
      1.70691      5.51018      1.69341         0.003661      0.004315      0.000406
      1.71183      5.54122      8.60736        -0.000461     -0.001694      0.000374
      1.70781      5.50876     15.53881         0.001449     -0.003454     -0.005531
      3.06969      2.76364      5.19571         0.002062      0.002323      0.005917
      3.06563      2.73132     12.12723         0.001956      0.001159     -0.000534
      3.07072      2.76241     19.04115        -0.001211     -0.005099     -0.000030
     -0.87784      6.98756      1.73824        -0.002816      0.002292      0.008507
     -0.87265      6.98772      8.62372        -0.001764     -0.001414      0.002417
     -0.85786      6.99416     15.56854        -0.001348      0.002798     -0.003603
      5.63534      1.27826      5.16606         0.000564     -0.000358      0.003427
      5.65014      1.28471     12.11085         0.001706      0.002727     -0.002701
      5.65566      1.28489     18.99621         0.002296      0.000410     -0.008527
      5.02655      1.01502      1.66425         0.005903      0.003013      0.001884
      5.03765      1.01789      8.69851        -0.005117     -0.002530      0.000749
      5.01107      1.03897     15.48507         0.006521      0.005593     -0.002116
     -0.23356      7.23340      5.24941        -0.004150     -0.003854      0.001822
     -0.26020      7.25463     12.03603         0.005341      0.002859     -0.001026
     -0.24897      7.25755     19.07043        -0.005781     -0.002735     -0.001902
      6.14639      3.80753      1.78730        -0.004262     -0.005023     -0.002862
      6.15333      3.84514      8.73362        -0.001492      0.000766     -0.002244
      6.14512      3.84379     15.53649        -0.002067      0.000421      0.009556
     -1.36752      4.42861      5.19805         0.002651     -0.001402     -0.009608
     -1.37583      4.42732     12.00087        -0.000006      0.000038      0.002269
     -1.36885      4.46500     18.94725         0.004633      0.004870      0.002435
      3.17443      3.41030      1.75954         0.000037      0.003843     -0.004059
      3.14338      3.41195      8.72550        -0.001111     -0.002500     -0.000357
      3.15322      3.39096     15.51597        -0.001845     -0.007081     -0.002115
      1.62430      4.88144      5.21857         0.002389      0.005189      0.001785
      1.63396      4.86048     12.00902         0.001548      0.002671      0.000312
      1.60303      4.86212     18.97502         0.000173     -0.004045      0.003800
      0.05060      0.00398      1.60377         0.001698     -0.002383      0.005322
      0.00535      0.00191      8.26612         0.001044     -0.003044     -0.002988
     -4.79231      8.26952     15.79675        -0.002492     -0.001347      0.008767
      0.01774      0.00286      4.93784         0.002218      0.001287     -0.006113
     -4.78009      8.27051     12.46858        -0.001210      0.002926     -0.000538
     -0.04941     -0.00402     19.13086        -0.000309      0.002513     -0.007926
      1.20363      2.13636      1.78141         0.001152      0.001410     -0.002582
      1.18809      2.04277      8.65526        -0.002325      0.001239     -0.002048
      1.18374      2.07216     15.55267         0.002547      0.001162      0.001518
      3.59377      6.20027      5.18189        -0.002883     -0.001012     -0.001363
      3.58936      6.22962     12.07929         0.002072     -0.001080      0.002274
      3.57395      6.13574     18.95307        -0.001448     -0.001134      0.002406
      7.18577     -0.00827      1.71917         0.001548      0.001251     -0.000514
      7.19640      0.00079      8.63924         0.002409     -0.000502      0.000027
      7.14117      0.00408     15.53226         0.002146     -0.000874      0.000246
      2.41249     -0.00407      5.20225        -0.002336      0.000395     -0.000234
     -2.41901      8.27169     12.09539        -0.002465      0.000307     -0.000334
      2.36769      0.00829     19.01551        -0.001611     -0.001493      0.000449
     -3.56054      6.15259      1.76374         0.001501     -0.001286     -0.003493
      5.95538      6.22444      8.64716         0.000170     -0.003723     -0.001742
     -3.58165      6.20649     15.53989         0.000285      0.000919      0.000661
     -1.19293      2.06589      5.19467        -0.000071     -0.000550     -0.000777
     -1.17795      2.04801     12.08735         0.000274      0.003872      0.001906
     -1.21412      2.11999     18.97080        -0.001144      0.001494      0.003301
     -0.01307      5.49195      6.92696        -0.003475     -0.000704     -0.000190
     -0.00963      5.50354     13.81142        -0.001742     -0.004321      0.001403
     -0.02633      5.49492      0.00916        -0.003519      0.000515     -0.001736
      4.78715      2.76893      6.92309         0.001766      0.004364     -0.001075
      4.79063      2.78049     13.80757         0.003297      0.000714      0.000419
      4.80391      2.77751     20.72543         0.003546     -0.000566      0.001590
      4.75229      2.70834      3.47390        -0.000612     -0.001482     -0.007852
      4.76782      2.74130     10.40398        -0.000293     -0.000609     -0.000347
      4.76189      2.73616     17.27480        -0.000679      0.003354      0.003172
      0.01562      5.53624      3.45972         0.000878     -0.003399     -0.003195
      0.00957      5.53117     10.33057         0.000456      0.000651      0.000446
      0.02528      5.56423     17.26065         0.000955      0.001524      0.007546
      3.66639      0.24740      1.72806        -0.006309     -0.004438      0.006152
      3.67843      0.24952      8.63906         0.015406     -0.002423      0.002223
      3.66335      0.25058     15.55473        -0.014001     -0.007807     -0.000898
      1.11417      8.02194      5.17985         0.012802      0.002994      0.001161
      1.09906      8.02295     12.09548        -0.015766     -0.000360     -0.001243
      1.11122      8.02508     19.00642         0.007459      0.000935     -0.006126
      7.50827      3.04182      1.73450        -0.000992      0.002885     -0.000768
      7.50015      3.05792      8.64774         0.005111     -0.003551      0.009763
      7.49873      3.06376     15.55488        -0.003225     -0.000539     -0.023269
     -2.72111      5.20861      5.17961         0.003757      0.003684      0.025087
     -2.72270      5.21454     12.08684        -0.001559      0.003667     -0.009852
     -2.73072      5.23066     19.00005         0.001205     -0.001259      0.001551
      3.16107      4.97299      1.70936        -0.009752     -0.012121     -0.002849
      3.15465      4.97139      8.63287         0.006316      0.003388     -0.004467
      3.15269      4.95277     15.53190         0.000495      0.004049     -0.016466
      1.62491      3.31957      5.20262        -0.006094     -0.001518      0.015926
      1.62283      3.30105     12.10171        -0.009195     -0.003480      0.005305
      1.61656      3.29941     19.02521         0.005616      0.013195      0.004627
      0.05486      0.00733      3.95832        -0.001111     -0.000577      0.008077
     -4.78509      8.27073     13.44669        -0.002733     -0.000713     -0.000385
      9.10348     -0.03741     20.02297        -0.004932      0.000186      0.005890
      0.44834      0.03724      0.71090         0.003730     -0.000227     -0.003418
      0.01028      0.00173      7.28795         0.002737      0.000684      0.003750
     -4.82962      8.26506     16.77633         0.001271      0.000586     -0.010644
 -----------------------------------------------------------------------------------
    total drift:                                0.001161     -0.000311     -0.000147


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -934.63272303 eV

  energy  without entropy=     -934.63272303  energy(sigma->0) =     -934.63272303
 
 d Force = 0.3360617E-04[ 0.537E-05, 0.618E-04]  d Energy = 0.3467072E-04-0.106E-05
 d Force = 0.8473729E-01[ 0.847E-01, 0.848E-01]  d Ewald  = 0.8473557E-01 0.172E-05


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.04: real time    0.04


--------------------------------------------------------------------------------------------------------


 stress matrix after NEB project (eV)
    -46.88926      0.53698     -0.06963
      0.53698    -43.89687     -0.25608
     -0.06963     -0.25608    -45.82763
  FORCES: max atom, RMS     0.025633    0.007595
  FORCE total and by dimension    0.087263    0.025087
  Stress total and by dimension   78.907714   46.889258


--------------------------------------------------------------------------------------------------------


    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   :      61324.14 KBytes
  max/ min on nodes  :       5746.44       4788.60

    ORTHCH:  cpu time    0.25: real time    0.25
     LOOP+:  cpu time    9.22: real time    9.27


----------------------------------------- Iteration   98(   1)  ---------------------------------------


    POTLOK:  cpu time    0.03: real time    0.03
    SETDIJ:  cpu time    0.01: real time    0.01
     EDDAV:  cpu time    1.74: real time    1.75
       DOS:  cpu time    0.00: real time    0.00
    CHARGE:  cpu time    0.05: real time    0.05
    MIXING:  cpu time    0.00: real time    0.00
    --------------------------------------------
      LOOP:  cpu time    1.83: real time    1.83

 eigenvalue-minimisations  :  4176
 total energy-change (2. order) : 0.1860868E-03  (-0.1350709E-01)
 number of electron     863.9999971 magnetization 
 augmentation part      122.8601169 magnetization 

 Broyden mixing:
  rms(total) = 0.86364E-02    rms(broyden)= 0.86034E-02
  rms(prec ) = 0.87851E-02
  weight for this iteration     100.00

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      3158.96111844
  Ewald energy   TEWEN  =    -49543.83339468
  -Hartree energ DENC   =    -17288.01810945
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      3631.57913249
  PAW double counting   =    101749.30555220  -101745.55885990
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -8039.75426068
  atomic energy  EATOM  =     67142.68628395
  ---------------------------------------------------
  free energy    TOTEN  =      -934.63253764 eV

  energy without entropy =     -934.63253764  energy(sigma->0) =     -934.63253764


--------------------------------------------------------------------------------------------------------




----------------------------------------- Iteration   98(   2)  ---------------------------------------


    POTLOK:  cpu time    0.03: real time    0.03
    SETDIJ:  cpu time    0.01: real time    0.01
    EDDIAG:  cpu time    0.34: real time    0.34
  RMM-DIIS:  cpu time    0.72: real time    0.73
    ORTHCH:  cpu time    0.12: real time    0.12
       DOS:  cpu time    0.00: real time    0.00
    CHARGE:  cpu time    0.04: real time    0.04
    MIXING:  cpu time    0.00: real time    0.00
    --------------------------------------------
      LOOP:  cpu time    1.27: real time    1.28

 eigenvalue-minimisations  :  4176
 total energy-change (2. order) :-0.3314624E-03  (-0.3806221E-03)
 number of electron     863.9999971 magnetization 
 augmentation part      122.8601531 magnetization 

 Broyden mixing:
  rms(total) = 0.33378E-02    rms(broyden)= 0.33265E-02
  rms(prec ) = 0.34990E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.9834
  0.9834

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      3158.96111844
  Ewald energy   TEWEN  =    -49543.83339468
  -Hartree energ DENC   =    -17287.98938695
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      3631.57700180
  PAW double counting   =    101745.76785563  -101742.02137518
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -8039.78097212
  atomic energy  EATOM  =     67142.68628395
  ---------------------------------------------------
  free energy    TOTEN  =      -934.63286910 eV

  energy without entropy =     -934.63286910  energy(sigma->0) =     -934.63286910


--------------------------------------------------------------------------------------------------------




----------------------------------------- Iteration   98(   3)  ---------------------------------------


    POTLOK:  cpu time    0.03: real time    0.03
    SETDIJ:  cpu time    0.01: real time    0.01
    EDDIAG:  cpu time    0.34: real time    0.34
  RMM-DIIS:  cpu time    0.91: real time    0.92
    ORTHCH:  cpu time    0.12: real time    0.12
       DOS:  cpu time    0.00: real time    0.00
    CHARGE:  cpu time    0.04: real time    0.05
    MIXING:  cpu time    0.00: real time    0.00
    --------------------------------------------
      LOOP:  cpu time    1.46: real time    1.47

 eigenvalue-minimisations  :  5123
 total energy-change (2. order) : 0.2775979E-04  (-0.1268720E-04)
 number of electron     863.9999971 magnetization 
 augmentation part      122.8600556 magnetization 

 Broyden mixing:
  rms(total) = 0.20612E-02    rms(broyden)= 0.20595E-02
  rms(prec ) = 0.21695E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.6263
  1.0489  2.2038

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      3158.96111844
  Ewald energy   TEWEN  =    -49543.83339468
  -Hartree energ DENC   =    -17287.99148003
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      3631.57720496
  PAW double counting   =    101744.99329522  -101741.24615216
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -8039.77971703
  atomic energy  EATOM  =     67142.68628395
  ---------------------------------------------------
  free energy    TOTEN  =      -934.63284134 eV

  energy without entropy =     -934.63284134  energy(sigma->0) =     -934.63284134


--------------------------------------------------------------------------------------------------------




----------------------------------------- Iteration   98(   4)  ---------------------------------------


    POTLOK:  cpu time    0.03: real time    0.03
    SETDIJ:  cpu time    0.01: real time    0.01
    EDDIAG:  cpu time    0.34: real time    0.34
  RMM-DIIS:  cpu time    0.79: real time    0.80
    ORTHCH:  cpu time    0.12: real time    0.12
       DOS:  cpu time    0.00: real time    0.00
    CHARGE:  cpu time    0.04: real time    0.04
    MIXING:  cpu time    0.00: real time    0.00
    --------------------------------------------
      LOOP:  cpu time    1.34: real time    1.34

 eigenvalue-minimisations  :  4428
 total energy-change (2. order) : 0.6025817E-05  (-0.6651461E-05)
 number of electron     863.9999971 magnetization 
 augmentation part      122.8599156 magnetization 

 Broyden mixing:
  rms(total) = 0.67427E-03    rms(broyden)= 0.67340E-03
  rms(prec ) = 0.71547E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.3420
  2.1400  0.9430  0.9430

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      3158.96111844
  Ewald energy   TEWEN  =    -49543.83339468
  -Hartree energ DENC   =    -17287.99596791
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      3631.57750966
  PAW double counting   =    101743.87485166  -101740.12621382
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -8039.77702262
  atomic energy  EATOM  =     67142.68628395
  ---------------------------------------------------
  free energy    TOTEN  =      -934.63283532 eV

  energy without entropy =     -934.63283532  energy(sigma->0) =     -934.63283532


--------------------------------------------------------------------------------------------------------




----------------------------------------- Iteration   98(   5)  ---------------------------------------


    POTLOK:  cpu time    0.03: real time    0.03
    SETDIJ:  cpu time    0.01: real time    0.01
    EDDIAG:  cpu time    0.34: real time    0.34
  RMM-DIIS:  cpu time    0.71: real time    0.71
    ORTHCH:  cpu time    0.12: real time    0.12
       DOS:  cpu time    0.00: real time    0.00
    CHARGE:  cpu time    0.04: real time    0.04
    MIXING:  cpu time    0.00: real time    0.00
    --------------------------------------------
      LOOP:  cpu time    1.26: real time    1.26

 eigenvalue-minimisations  :  3715
 total energy-change (2. order) : 0.1330045E-05  (-0.5228140E-06)
 number of electron     863.9999971 magnetization 
 augmentation part      122.8599102 magnetization 

 Broyden mixing:
  rms(total) = 0.33975E-03    rms(broyden)= 0.33970E-03
  rms(prec ) = 0.35895E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.4173
  2.2332  0.9101  1.2630  1.2630

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      3158.96111844
  Ewald energy   TEWEN  =    -49543.83339468
  -Hartree energ DENC   =    -17287.99430905
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      3631.57735729
  PAW double counting   =    101743.75676493  -101740.00796718
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -8039.77868768
  atomic energy  EATOM  =     67142.68628395
  ---------------------------------------------------
  free energy    TOTEN  =      -934.63283399 eV

  energy without entropy =     -934.63283399  energy(sigma->0) =     -934.63283399


--------------------------------------------------------------------------------------------------------




----------------------------------------- Iteration   98(   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    0.66: real time    0.66
    ORTHCH:  cpu time    0.12: real time    0.12
       DOS:  cpu time    0.00: real time    0.00
    --------------------------------------------
      LOOP:  cpu time    1.16: real time    1.17

 eigenvalue-minimisations  :  3442
 total energy-change (2. order) :-0.2599118E-06  (-0.4720715E-06)
 number of electron     863.9999971 magnetization 
 augmentation part      122.8599102 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      3158.96111844
  Ewald energy   TEWEN  =    -49543.83339468
  -Hartree energ DENC   =    -17287.99334663
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      3631.57723181
  PAW double counting   =    101743.52704961  -101739.77789174
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -8039.77988501
  atomic energy  EATOM  =     67142.68628395
  ---------------------------------------------------
  free energy    TOTEN  =      -934.63283425 eV

  energy without entropy =     -934.63283425  energy(sigma->0) =     -934.63283425


--------------------------------------------------------------------------------------------------------




 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 -71.5072       2 -71.4714       3 -71.4822       4 -71.4823       5 -71.4714
       6 -71.5074       7 -71.5034       8 -71.4626       9 -71.4933      10 -71.4935
      11 -71.4625      12 -71.5034      13 -71.4962      14 -71.4641      15 -71.5055
      16 -71.5055      17 -71.4639      18 -71.4963      19 -71.4746      20 -71.4980
      21 -71.5023      22 -71.5022      23 -71.4979      24 -71.4744      25 -71.4909
      26 -71.4909      27 -71.5276      28 -71.5274      29 -71.4910      30 -71.4909
      31 -71.5019      32 -71.4848      33 -71.5095      34 -71.5095      35 -71.4848
      36 -71.5021      37 -71.7461      38 -71.7332      39 -71.6953      40 -71.6955
      41 -71.7331      42 -71.7461      43 -71.7335      44 -71.7328      45 -71.7085
      46 -71.7084      47 -71.7327      48 -71.7336      49 -71.7054      50 -71.7374
      51 -71.7093      52 -71.7093      53 -71.7373      54 -71.7052      55 -71.6937
      56 -71.7021      57 -71.6993      58 -71.6995      59 -71.7021      60 -71.6936
      61 -71.7470      62 -71.6936      63 -71.6925      64 -71.6925      65 -71.6936
      66 -71.7471      67 -71.7334      68 -71.6954      69 -71.6948      70 -71.6949
      71 -71.6954      72 -71.7335      73 -71.3049      74 -71.0922      75 -71.1474
      76 -71.1477      77 -71.0920      78 -71.3054      79 -44.6551      80 -44.5946
      81 -44.6187      82 -44.6190      83 -44.5944      84 -44.6553      85 -44.6993
      86 -44.6020      87 -44.6132      88 -44.6132      89 -44.6021      90 -44.6996
      91 -44.6169      92 -44.5931      93 -44.6287      94 -44.6288      95 -44.5929
      96 -44.6170      97 -44.7956      98 -44.9544      99 -44.8746     100 -44.9544
     101 -44.7954     102 -44.8747     103 -44.8284     104 -44.8686     105 -44.9018
     106 -44.9018     107 -44.8685     108 -44.8285     109 -86.5540     110 -86.5477
     111 -86.5383     112 -86.5384     113 -86.5477     114 -86.5541     115 -86.5764
     116 -86.5424     117 -86.5378     118 -86.5379     119 -86.5423     120 -86.5764
     121 -86.5640     122 -86.5423     123 -86.5457     124 -86.5457     125 -86.5421
     126 -86.5641     127 -35.7937     128 -35.7692     129 -36.1916     130 -36.1905
     131 -35.7696     132 -35.7932
 
 
 
 E-fermi :   2.0522     XC(G=0): -10.0062     alpha+bet :-11.5698


 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -36.0611      2.00000
      2     -36.0611      2.00000
      3     -36.0164      2.00000
      4     -36.0164      2.00000
      5     -35.9901      2.00000
      6     -35.9899      2.00000
      7     -35.9895      2.00000
      8     -35.9893      2.00000
      9     -35.9472      2.00000
     10     -35.9470      2.00000
     11     -35.9178      2.00000
     12     -35.9176      2.00000
     13     -35.8187      2.00000
     14     -35.8184      2.00000
     15     -35.7833      2.00000
     16     -35.7830      2.00000
     17     -35.7516      2.00000
     18     -35.7515      2.00000
     19     -35.7466      2.00000
     20     -35.7465      2.00000
     21     -35.7419      2.00000
     22     -35.7417      2.00000
     23     -35.7378      2.00000
     24     -35.7378      2.00000
     25     -35.7257      2.00000
     26     -35.7246      2.00000
     27     -35.7182      2.00000
     28     -35.7179      2.00000
     29     -35.7165      2.00000
     30     -35.7152      2.00000
     31     -18.3173      2.00000
     32     -18.2978      2.00000
     33     -18.2957      2.00000
     34     -18.2818      2.00000
     35     -18.2704      2.00000
     36     -18.2578      2.00000
     37     -18.2555      2.00000
     38     -18.2479      2.00000
     39     -18.2466      2.00000
     40     -18.2249      2.00000
     41     -18.2204      2.00000
     42     -18.1693      2.00000
     43     -18.1659      2.00000
     44     -18.1582      2.00000
     45     -18.1518      2.00000
     46     -18.1513      2.00000
     47     -18.0727      2.00000
     48     -18.0643      2.00000
     49     -17.5639      2.00000
     50     -17.4505      2.00000
     51     -17.4442      2.00000
     52     -17.2998      2.00000
     53     -17.2914      2.00000
     54     -17.2760      2.00000
     55     -17.2442      2.00000
     56     -17.2412      2.00000
     57     -17.2345      2.00000
     58     -17.2338      2.00000
     59     -17.2304      2.00000
     60     -17.2286      2.00000
     61     -17.2097      2.00000
     62     -17.1830      2.00000
     63     -17.1823      2.00000
     64     -17.1806      2.00000
     65     -17.1786      2.00000
     66     -17.1750      2.00000
     67     -17.1597      2.00000
     68     -17.1484      2.00000
     69     -17.1329      2.00000
     70     -17.1137      2.00000
     71     -17.1074      2.00000
     72     -17.1013      2.00000
     73     -17.0880      2.00000
     74     -17.0833      2.00000
     75     -17.0820      2.00000
     76     -17.0814      2.00000
     77     -17.0786      2.00000
     78     -17.0720      2.00000
     79     -17.0707      2.00000
     80     -17.0553      2.00000
     81     -17.0513      2.00000
     82     -17.0462      2.00000
     83     -17.0434      2.00000
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    299      -0.5635      2.00000
    300      -0.5497      2.00000
    301      -0.5468      2.00000
    302      -0.5362      2.00000
    303      -0.5243      2.00000
    304      -0.4907      2.00000
    305      -0.4842      2.00000
    306      -0.4838      2.00000
    307      -0.4728      2.00000
    308      -0.4692      2.00000
    309      -0.4583      2.00000
    310      -0.4515      2.00000
    311      -0.4308      2.00000
    312      -0.4263      2.00000
    313      -0.4149      2.00000
    314      -0.3988      2.00000
    315      -0.3961      2.00000
    316      -0.3495      2.00000
    317      -0.3464      2.00000
    318      -0.3318      2.00000
    319      -0.3203      2.00000
    320      -0.3142      2.00000
    321      -0.3073      2.00000
    322      -0.2995      2.00000
    323      -0.2818      2.00000
    324      -0.2543      2.00000
    325      -0.2478      2.00000
    326      -0.2428      2.00000
    327      -0.2072      2.00000
    328      -0.1965      2.00000
    329      -0.1950      2.00000
    330      -0.1549      2.00000
    331      -0.1034      2.00000
    332      -0.0920      2.00000
    333      -0.0518      2.00000
    334      -0.0457      2.00000
    335      -0.0424      2.00000
    336      -0.0323      2.00000
    337       0.0257      2.00000
    338       0.0462      2.00000
    339       0.0635      2.00000
    340       0.0946      2.00000
    341       0.1131      2.00000
    342       0.1151      2.00000
    343       0.1507      2.00000
    344       0.1556      2.00000
    345       0.1620      2.00000
    346       0.1634      2.00000
    347       0.1717      2.00000
    348       0.1853      2.00000
    349       0.2052      2.00000
    350       0.2169      2.00000
    351       0.2284      2.00000
    352       0.2350      2.00000
    353       0.2739      2.00000
    354       0.3123      2.00000
    355       0.3145      2.00000
    356       0.3362      2.00000
    357       0.3376      2.00000
    358       0.4225      2.00000
    359       0.4332      2.00000
    360       0.4546      2.00000
    361       0.4763      2.00000
    362       0.4935      2.00000
    363       0.5045      2.00000
    364       0.5083      2.00000
    365       0.5171      2.00000
    366       0.5632      2.00000
    367       0.8368      2.00000
    368       0.8803      2.00000
    369       0.9157      2.00000
    370       0.9273      2.00000
    371       0.9387      2.00000
    372       0.9594      2.00000
    373       0.9952      2.00000
    374       1.0420      2.00000
    375       1.0624      2.00000
    376       1.0649      2.00000
    377       1.0919      2.00000
    378       1.1028      2.00000
    379       1.1395      2.00000
    380       1.1495      2.00000
    381       1.1530      2.00000
    382       1.1724      2.00000
    383       1.1803      2.00000
    384       1.1819      2.00000
    385       1.1853      2.00000
    386       1.2113      2.00000
    387       1.2264      2.00000
    388       1.2291      2.00000
    389       1.2440      2.00000
    390       1.2445      2.00000
    391       1.2588      2.00000
    392       1.2756      2.00000
    393       1.2939      2.00000
    394       1.2973      2.00000
    395       1.3083      2.00000
    396       1.3188      2.00000
    397       1.3352      2.00000
    398       1.3450      2.00000
    399       1.3487      2.00000
    400       1.3634      2.00000
    401       1.3781      2.00000
    402       1.3882      2.00000
    403       1.4024      2.00000
    404       1.4092      2.00000
    405       1.4354      2.00000
    406       1.4425      2.00000
    407       1.4679      2.00000
    408       1.4714      2.00000
    409       1.4847      2.00000
    410       1.4852      2.00000
    411       1.5067      2.00000
    412       1.5187      2.00000
    413       1.5477      2.00000
    414       1.5518      2.00000
    415       1.5561      2.00000
    416       1.5686      2.00000
    417       1.5697      2.00000
    418       1.5833      2.00000
    419       1.5957      2.00000
    420       1.6016      2.00000
    421       1.6129      2.00000
    422       1.6277      2.00000
    423       1.6360      2.00000
    424       1.6612      2.00000
    425       1.6692      2.00000
    426       1.7382      2.00000
    427       1.7689      2.00000
    428       1.7825      2.00000
    429       1.7953      2.00000
    430       1.8016      2.00000
    431       1.8071      2.00000
    432       1.8148      2.00000
    433       7.6578      0.00000
    434       8.1103      0.00000
    435       8.1521      0.00000
    436       8.1832      0.00000
    437       8.1925      0.00000
    438       8.4258      0.00000
    439       8.4380      0.00000
    440       8.4493      0.00000
    441       8.4679      0.00000
    442       8.4791      0.00000
    443       8.5196      0.00000
    444       8.5522      0.00000
    445       8.5526      0.00000
    446       8.6052      0.00000
    447       8.6312      0.00000
    448       8.6538      0.00000
    449       8.6602      0.00000
    450       8.7606      0.00000
    451       8.7701      0.00000
    452       8.7859      0.00000
    453       8.8248      0.00000
    454       8.8457      0.00000
    455       8.8664      0.00000
    456       8.8668      0.00000
    457       8.8929      0.00000
    458       8.9050      0.00000
    459       8.9214      0.00000
    460       8.9328      0.00000
    461       8.9417      0.00000
    462       8.9768      0.00000
    463       8.9804      0.00000
    464       8.9912      0.00000
    465       9.0284      0.00000
    466       9.0728      0.00000
    467       9.0739      0.00000
    468       9.0888      0.00000
    469       9.1295      0.00000
    470       9.1464      0.00000
    471       9.1472      0.00000
    472       9.1581      0.00000
    473       9.1610      0.00000
    474       9.1762      0.00000
    475       9.2184      0.00000
    476       9.2244      0.00000
    477       9.2333      0.00000
    478       9.2441      0.00000
    479       9.2616      0.00000
    480       9.2814      0.00000
    481       9.3052      0.00000
    482       9.3226      0.00000
    483       9.3254      0.00000
    484       9.3439      0.00000
    485       9.3533      0.00000
    486       9.3536      0.00000
    487       9.3659      0.00000
    488       9.3747      0.00000
    489       9.3892      0.00000
    490       9.4065      0.00000
    491       9.4108      0.00000
    492       9.4160      0.00000
    493       9.4349      0.00000
    494       9.4362      0.00000
    495       9.4442      0.00000
    496       9.4468      0.00000
    497       9.4578      0.00000
    498       9.4642      0.00000
    499       9.4765      0.00000
    500       9.4858      0.00000
    501       9.4961      0.00000
    502       9.5023      0.00000
    503       9.5177      0.00000
    504       9.5491      0.00000
    505       9.5563      0.00000
    506       9.5787      0.00000
    507       9.5849      0.00000
    508       9.6120      0.00000
    509       9.6429      0.00000
    510       9.6513      0.00000
    511       9.6734      0.00000
    512       9.6927      0.00000
    513       9.7090      0.00000
    514       9.7166      0.00000
    515       9.7331      0.00000
    516       9.7508      0.00000
    517       9.7643      0.00000
    518       9.7836      0.00000
    519       9.8059      0.00000
    520       9.8347      0.00000
    521       9.8407      0.00000
    522       9.8665      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
 12.376 -15.074   0.024  -0.065  -0.044  -0.030   0.081   0.055
-15.074  18.381  -0.030   0.082   0.056   0.038  -0.104  -0.070
  0.024  -0.030  -8.567   0.025   0.020  10.308  -0.034  -0.027
 -0.065   0.082   0.025  -8.642  -0.054  -0.034  10.409   0.073
 -0.044   0.056   0.020  -0.054  -8.600  -0.027   0.073  10.353
 -0.030   0.038  10.308  -0.034  -0.027 -12.255   0.046   0.037
  0.081  -0.104  -0.034  10.409   0.073   0.046 -12.389  -0.098
  0.055  -0.070  -0.027   0.073  10.353   0.037  -0.098 -12.315
 total augmentation occupancy for first ion, spin component:           1
  2.916   0.521  -0.089   0.245   0.169  -0.038   0.108   0.074
  0.521   0.138  -0.084   0.229   0.157  -0.021   0.060   0.041
 -0.089  -0.084   2.209  -0.037  -0.044   0.262  -0.036  -0.031
  0.245   0.229  -0.037   2.372   0.112  -0.035   0.374   0.081
  0.169   0.157  -0.044   0.112   2.263  -0.031   0.081   0.309
 -0.038  -0.021   0.262  -0.035  -0.031   0.035  -0.011  -0.009
  0.108   0.060  -0.036   0.374   0.081  -0.011   0.069   0.024
  0.074   0.041  -0.031   0.081   0.309  -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    0.44: real time    0.44
    STRESS:  cpu time    1.33: real time    1.33
    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  3158.96112  3158.96112  3158.96112
  Ewald  -16824.27407-16860.00865-15860.01940    18.50756    42.52170   -41.40149
  Hartree  5626.01609  5605.75009  6056.23112     8.97699    24.65685    -6.69980
  E(xc)   -4053.11209 -4053.26346 -4048.54030     0.06274     0.03173    -0.27167
  Local   -2062.72034 -2012.82072 -3378.99618   -26.54857   -67.09141    30.94040
  n-local -2180.13568 -2181.00201 -2195.71985    -0.13085     0.48809     0.93767
  augment  1163.89897  1164.38691  1164.16649    -0.00603    -0.05697     1.00716
  Kinetic 15124.42454 15134.06387 15058.11800    -0.34298    -0.76017    15.34671
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total     -46.94146   -43.93286   -45.79899     0.51885    -0.21017    -0.14102
  in kB     -45.90279   -42.96076   -44.78560     0.50737    -0.20551    -0.13790
  external pressure =      -44.55 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
 -----------------------------------------------------------------------------------------------
   0.860E+02 -.130E+01 0.100E+03   -.104E+03 0.111E+02 -.127E+03   0.179E+02 -.977E+01 0.263E+02   -.402E-04 -.120E-03 -.765E-04
   0.851E+02 -.229E+01 0.916E+02   -.101E+03 0.134E+02 -.119E+03   0.159E+02 -.111E+02 0.275E+02   -.269E-03 -.854E-04 0.575E-03
   0.938E+02 0.544E+01 0.111E+03   -.112E+03 0.332E+01 -.138E+03   0.184E+02 -.876E+01 0.267E+02   -.381E-04 -.250E-03 -.535E-03
   -.938E+02 -.543E+01 -.111E+03   0.112E+03 -.333E+01 0.138E+03   -.184E+02 0.876E+01 -.267E+02   0.217E-04 0.221E-03 0.532E-03
   -.851E+02 0.229E+01 -.916E+02   0.101E+03 -.134E+02 0.119E+03   -.159E+02 0.111E+02 -.275E+02   0.257E-03 0.391E-04 -.578E-03
   -.860E+02 0.131E+01 -.100E+03   0.104E+03 -.111E+02 0.127E+03   -.179E+02 0.977E+01 -.263E+02   0.254E-04 0.944E-04 0.966E-04
   -.436E+02 0.730E+02 0.100E+03   0.430E+02 -.919E+02 -.128E+03   0.660E+00 0.189E+02 0.278E+02   -.159E-03 0.206E-04 -.124E-03
   -.402E+02 0.726E+02 0.927E+02   0.384E+02 -.913E+02 -.121E+03   0.183E+01 0.187E+02 0.279E+02   -.385E-04 0.102E-03 0.495E-03
   -.511E+02 0.768E+02 0.112E+03   0.516E+02 -.963E+02 -.139E+03   -.552E+00 0.195E+02 0.271E+02   -.171E-03 -.464E-04 -.755E-03
   0.511E+02 -.768E+02 -.112E+03   -.516E+02 0.963E+02 0.139E+03   0.553E+00 -.195E+02 -.271E+02   0.199E-03 0.583E-04 0.738E-03
   0.402E+02 -.726E+02 -.927E+02   -.384E+02 0.913E+02 0.121E+03   -.183E+01 -.187E+02 -.279E+02   0.832E-04 -.889E-04 -.485E-03
   0.436E+02 -.730E+02 -.100E+03   -.430E+02 0.919E+02 0.128E+03   -.661E+00 -.189E+02 -.278E+02   0.189E-03 -.208E-04 0.121E-03
   -.426E+02 -.773E+02 0.990E+02   0.600E+02 0.864E+02 -.126E+03   -.174E+02 -.906E+01 0.275E+02   0.668E-04 -.431E-04 0.167E-03
   -.440E+02 -.718E+02 0.926E+02   0.615E+02 0.795E+02 -.120E+03   -.174E+02 -.765E+01 0.277E+02   0.894E-04 -.710E-04 0.835E-03
   -.420E+02 -.844E+02 0.112E+03   0.591E+02 0.947E+02 -.139E+03   -.170E+02 -.103E+02 0.270E+02   -.975E-04 0.629E-04 -.487E-03
   0.420E+02 0.844E+02 -.112E+03   -.590E+02 -.947E+02 0.139E+03   0.170E+02 0.103E+02 -.270E+02   0.779E-04 -.457E-04 0.475E-03
   0.440E+02 0.718E+02 -.926E+02   -.615E+02 -.795E+02 0.120E+03   0.174E+02 0.765E+01 -.277E+02   -.881E-04 0.102E-03 -.853E-03
   0.426E+02 0.773E+02 -.990E+02   -.601E+02 -.864E+02 0.127E+03   0.174E+02 0.906E+01 -.275E+02   -.729E-04 0.674E-04 -.149E-03
   -.856E+02 -.183E+01 0.973E+02   0.101E+03 -.881E+01 -.125E+03   -.157E+02 0.106E+02 0.276E+02   -.240E-03 -.749E-04 0.378E-03
   -.103E+03 -.883E+01 0.106E+03   0.121E+03 -.247E+00 -.133E+03   -.178E+02 0.907E+01 0.268E+02   -.155E-03 -.278E-03 -.158E-03
   -.882E+02 -.458E+01 0.106E+03   0.104E+03 -.584E+01 -.134E+03   -.157E+02 0.104E+02 0.274E+02   -.195E-03 -.221E-04 -.226E-03
   0.882E+02 0.458E+01 -.106E+03   -.104E+03 0.583E+01 0.134E+03   0.157E+02 -.104E+02 -.274E+02   0.187E-03 -.160E-04 0.218E-03
   0.103E+03 0.882E+01 -.106E+03   -.121E+03 0.248E+00 0.133E+03   0.178E+02 -.907E+01 -.268E+02   0.135E-03 0.253E-03 0.150E-03
   0.856E+02 0.185E+01 -.973E+02   -.101E+03 0.880E+01 0.125E+03   0.157E+02 -.107E+02 -.276E+02   0.221E-03 0.344E-04 -.389E-03
   0.441E+02 -.774E+02 0.910E+02   -.430E+02 0.973E+02 -.118E+03   -.103E+01 -.199E+02 0.268E+02   0.530E-04 0.795E-04 0.324E-03
   0.594E+02 -.881E+02 0.105E+03   -.609E+02 0.109E+03 -.132E+03   0.150E+01 -.205E+02 0.264E+02   -.228E-03 0.241E-04 -.117E-04
   0.472E+02 -.803E+02 0.108E+03   -.482E+02 0.101E+03 -.135E+03   0.107E+01 -.203E+02 0.267E+02   -.399E-04 0.283E-04 -.884E-04
   -.472E+02 0.802E+02 -.108E+03   0.482E+02 -.101E+03 0.135E+03   -.107E+01 0.203E+02 -.267E+02   0.667E-04 -.261E-04 0.102E-03
   -.593E+02 0.881E+02 -.105E+03   0.608E+02 -.109E+03 0.132E+03   -.149E+01 0.205E+02 -.264E+02   0.262E-03 -.118E-04 -.126E-05
   -.441E+02 0.774E+02 -.910E+02   0.430E+02 -.973E+02 0.118E+03   0.103E+01 0.199E+02 -.268E+02   -.298E-04 -.670E-04 -.322E-03
   0.434E+02 0.758E+02 0.892E+02   -.609E+02 -.849E+02 -.116E+03   0.175E+02 0.903E+01 0.268E+02   -.148E-04 -.891E-04 0.158E-03
   0.457E+02 0.941E+02 0.106E+03   -.624E+02 -.106E+03 -.132E+03   0.167E+02 0.116E+02 0.265E+02   -.458E-04 -.145E-03 -.214E-03
   0.403E+02 0.815E+02 0.108E+03   -.567E+02 -.925E+02 -.135E+03   0.164E+02 0.110E+02 0.270E+02   -.458E-04 -.997E-04 -.192E-03
   -.403E+02 -.815E+02 -.108E+03   0.567E+02 0.925E+02 0.135E+03   -.164E+02 -.110E+02 -.270E+02   0.256E-04 0.120E-03 0.189E-03
   -.457E+02 -.941E+02 -.106E+03   0.624E+02 0.106E+03 0.132E+03   -.167E+02 -.116E+02 -.265E+02   0.335E-04 0.166E-03 0.215E-03
   -.434E+02 -.758E+02 -.892E+02   0.609E+02 0.849E+02 0.116E+03   -.175E+02 -.903E+01 -.268E+02   -.695E-06 0.120E-03 -.140E-03
   -.602E+02 -.289E+02 -.642E+01   0.855E+02 0.488E+02 0.684E+01   -.253E+02 -.199E+02 -.427E+00   0.148E-03 0.763E-04 0.521E-04
   -.644E+02 -.214E+02 -.976E+01   0.901E+02 0.403E+02 0.966E+01   -.257E+02 -.189E+02 0.943E-01   -.116E-03 -.256E-04 0.491E-03
   -.645E+02 -.278E+02 0.365E+01   0.904E+02 0.474E+02 -.303E+01   -.259E+02 -.196E+02 -.616E+00   0.123E-03 0.305E-04 -.376E-03
   0.645E+02 0.278E+02 -.368E+01   -.904E+02 -.474E+02 0.306E+01   0.259E+02 0.196E+02 0.616E+00   -.102E-03 0.926E-06 0.372E-03
   0.644E+02 0.214E+02 0.977E+01   -.901E+02 -.403E+02 -.968E+01   0.257E+02 0.189E+02 -.953E-01   0.120E-03 0.360E-04 -.499E-03
   0.602E+02 0.289E+02 0.642E+01   -.855E+02 -.488E+02 -.685E+01   0.253E+02 0.199E+02 0.427E+00   -.127E-03 -.388E-04 -.450E-04
   0.557E+02 -.451E+02 -.916E+00   -.855E+02 0.574E+02 0.587E+00   0.299E+02 -.122E+02 0.329E+00   -.200E-04 -.857E-05 0.540E-04
   0.514E+02 -.455E+02 -.525E+01   -.806E+02 0.584E+02 0.458E+01   0.292E+02 -.129E+02 0.666E+00   0.134E-06 -.496E-06 0.358E-03
   0.545E+02 -.402E+02 0.108E+02   -.842E+02 0.529E+02 -.109E+02   0.298E+02 -.126E+02 0.753E-01   -.195E-04 0.174E-05 -.616E-03
   -.544E+02 0.402E+02 -.108E+02   0.842E+02 -.529E+02 0.109E+02   -.298E+02 0.126E+02 -.743E-01   0.968E-05 -.110E-04 0.619E-03
   -.514E+02 0.455E+02 0.526E+01   0.806E+02 -.584E+02 -.459E+01   -.292E+02 0.129E+02 -.667E+00   -.379E-04 -.206E-05 -.365E-03
   -.557E+02 0.452E+02 0.909E+00   0.855E+02 -.574E+02 -.580E+00   -.299E+02 0.122E+02 -.329E+00   0.101E-04 0.857E-05 -.356E-04
   0.541E+01 0.661E+02 -.170E+01   -.168E+01 -.981E+02 0.183E+01   -.373E+01 0.321E+02 -.123E+00   -.406E-04 -.123E-04 0.179E-03
   0.132E+02 0.664E+02 -.526E+01   -.982E+01 -.982E+02 0.475E+01   -.339E+01 0.318E+02 0.513E+00   -.260E-04 -.757E-04 0.500E-03
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 -----------------------------------------------------------------------------------------------
   0.309E-01 -.124E-01 0.209E-01   -.884E-13 0.142E-12 -.426E-13   -.300E-01 0.117E-01 -.218E-01   0.373E-04 0.737E-04 -.663E-04
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      2.80425      0.68322      0.50983         0.003665     -0.000529      0.005708
      2.93337      0.74061      7.36921        -0.000006     -0.001687      0.003348
      2.79064      0.65458     14.33614        -0.001792     -0.000701     -0.000532
      1.98682      7.61787      6.39849         0.001862      0.000754      0.000579
      1.84408      7.53176     13.36534        -0.000270      0.001773     -0.003772
      1.97352      7.58928     20.22461        -0.003468      0.000442     -0.005640
      7.49160      2.16760      0.45129         0.001890      0.002864      0.003062
      7.43537      2.19275      7.36026        -0.000917      0.002592     -0.000119
      7.53561      2.14194     14.30394         0.002218     -0.001038     -0.001640
     -2.75804      6.13045      6.43057        -0.002325      0.001310      0.002024
     -2.65786      6.07968     13.37433         0.001382     -0.002817     -0.000225
     -2.71400      6.10487     20.28329        -0.001911     -0.002694     -0.002716
      3.95645      5.39347      0.44339        -0.003004      0.000366      0.001553
      3.95296      5.34164      7.35283         0.003477     -0.001635     -0.000259
      3.94804      5.44645     14.29155        -0.001680      0.001792     -0.006628
      0.82948      2.82591      6.44296         0.001685     -0.001972      0.006829
      0.82455      2.93081     13.38178        -0.003684      0.001560      0.000465
      0.82114      2.87892     20.29117         0.002990     -0.000574     -0.001166
      1.84791      7.54142      3.89711         0.001698      0.002536     -0.003075
      1.95026      7.59850     10.86669        -0.000666     -0.000184     -0.000742
      1.84711      7.54073     17.72353        -0.002216      0.000545     -0.003188
      2.93035      0.73154      3.01090         0.001873     -0.000596      0.003347
      2.82724      0.67390      9.86789         0.000659      0.000349      0.000456
      2.92976      0.73109     16.83755        -0.001977     -0.002663      0.003231
     -2.69580      6.13216      3.93103         0.004025     -0.002195      0.004094
     -2.80455      6.18784     10.87865        -0.002320      0.000736     -0.002519
     -2.79074      6.19000     17.78007         0.001430      0.000237     -0.000295
      7.56820      2.08254      2.95455        -0.001286     -0.000195      0.000033
      7.58194      2.08464      9.85595         0.002441     -0.000933      0.002549
      7.47347      2.14022     16.80346        -0.004394      0.002215     -0.003781
      0.83121      2.88147      3.94279         0.000562     -0.000202      0.003180
      0.83409      2.73844     10.88798        -0.000326     -0.001730     -0.001838
      0.83865      2.77212     17.78920         0.003607     -0.001986     -0.002850
      3.93900      5.50020      2.94540        -0.003548      0.002193      0.003345
      3.94337      5.53388      9.84667         0.000031      0.001266      0.000942
      3.94640      5.39082     16.79172        -0.000951      0.000218     -0.003138
     -0.85388      4.03485      1.74256        -0.001342     -0.003310     -0.003037
     -0.83953      4.02531      8.63909        -0.001555     -0.000786      0.001418
     -0.84799      4.03632     15.57879        -0.000905     -0.001343      0.001079
      5.62557      4.23610      5.15572         0.000896      0.001415     -0.000885
      5.61706      4.24710     12.09552         0.001442      0.000639     -0.001623
      5.63147      4.23762     18.99202         0.000841      0.003063      0.003188
      1.70685      5.51029      1.69310         0.000908      0.003413     -0.000124
      1.71178      5.54120      8.60674         0.002749     -0.001875      0.000162
      1.70767      5.50846     15.53822         0.001008     -0.002436     -0.004612
      3.06988      2.76392      5.19630        -0.001684      0.002936      0.004991
      3.06570      2.73133     12.12784        -0.002670      0.001745     -0.000341
      3.07081      2.76230     19.04147        -0.001226     -0.003306      0.000350
     -0.87804      6.98756      1.73863        -0.002156      0.002061      0.005521
     -0.87267      6.98773      8.62419        -0.000422     -0.001548      0.001778
     -0.85806      6.99410     15.56858        -0.000458     -0.001176     -0.002727
      5.63551      1.27835      5.16601         0.000446      0.000850      0.002683
      5.65015      1.28471     12.11037         0.000615      0.001215     -0.001965
      5.65585      1.28493     18.99582         0.002208     -0.002474     -0.005385
      5.02655      1.01511      1.66445        -0.000489     -0.000405     -0.001615
      5.03779      1.01793      8.69798         0.001226     -0.001141     -0.000770
      5.01102      1.03893     15.48447        -0.000294      0.000778      0.000557
     -0.23346      7.23347      5.25002        -0.000042     -0.000831     -0.000488
     -0.26035      7.25458     12.03654        -0.001666      0.000852      0.000747
     -0.24898      7.25747     19.07024         0.000878      0.000307      0.001402
      6.14612      3.80724      1.78766        -0.001388     -0.003577     -0.001350
      6.15340      3.84492      8.73416        -0.000004      0.000233      0.001122
      6.14498      3.84388     15.53734         0.000743      0.000142      0.005482
     -1.36737      4.42851      5.19719        -0.001176     -0.000204     -0.005235
     -1.37591      4.42754     12.00031         0.000130     -0.000109     -0.001076
     -1.36855      4.46528     18.94688         0.001324      0.003835      0.001013
      3.17401      3.41027      1.75943         0.001363      0.000109     -0.003938
      3.14331      3.41197      8.72546        -0.000488     -0.000075     -0.000836
      3.15323      3.39073     15.51575        -0.001229      0.001316     -0.002566
      1.62427      4.88164      5.21879         0.001460     -0.001206      0.002328
      1.63404      4.86047     12.00906         0.000506      0.000197      0.000903
      1.60346      4.86216     18.97513        -0.001559     -0.000581      0.003653
      0.05076      0.00381      1.60382         0.002183     -0.000762      0.002153
      0.00538      0.00181      8.26611         0.001538     -0.003226      0.000782
     -4.79251      8.26963     15.79684        -0.001267     -0.001273     -0.002299
      0.01793      0.00275      4.93779         0.001059      0.001184      0.002408
     -4.78015      8.27061     12.46855        -0.001586      0.003188     -0.000360
     -0.04955     -0.00384     19.13077        -0.002017      0.000849     -0.002223
      1.20339      2.13666      1.78176        -0.000521     -0.001401     -0.004752
      1.18818      2.04270      8.65552        -0.001520      0.000951     -0.002934
      1.18382      2.07221     15.55260         0.001236      0.001437      0.005363
      3.59368      6.20022      5.18196        -0.001383     -0.001469     -0.005189
      3.58925      6.22969     12.07904         0.001623     -0.000870      0.003136
      3.57419      6.13544     18.95271         0.000541      0.001477      0.004710
      7.18570     -0.00814      1.71872         0.003142      0.000803      0.002126
      7.19661      0.00070      8.63888         0.002059     -0.001187      0.000946
      7.14106      0.00421     15.53235         0.001944     -0.000762      0.000493
      2.41259     -0.00422      5.20216        -0.001883      0.000877     -0.000625
     -2.41922      8.27178     12.09573        -0.002182      0.001076     -0.001003
      2.36775      0.00816     19.01597        -0.003090     -0.000721     -0.002167
     -3.56068      6.15256      1.76390         0.000811     -0.001959     -0.004122
      5.95559      6.22430      8.64728        -0.000654     -0.003519     -0.002503
     -3.58148      6.20670     15.53966        -0.001376      0.000165      0.003179
     -1.19310      2.06567      5.19491         0.001157      0.000101     -0.003225
     -1.17816      2.04816     12.08723         0.000731      0.003356      0.002847
     -1.21398      2.12001     18.97064        -0.000798      0.002144      0.003838
     -0.01352      5.49211      6.92704        -0.003278     -0.001700     -0.002307
     -0.01001      5.50332     13.81136        -0.001976     -0.004563      0.002682
     -0.02655      5.49481      0.00920        -0.004294      0.001275     -0.002070
      4.78753      2.76916      6.92316         0.001858      0.004583     -0.002579
      4.79107      2.78033     13.80749         0.003101      0.001650      0.002457
      4.80413      2.77761     20.72542         0.004204     -0.001266      0.001640
      4.75182      2.70810      3.47398         0.000486     -0.000517     -0.008380
      4.76721      2.74076     10.40400        -0.000988      0.001063     -0.000548
      4.76143      2.73622     17.27465         0.000914      0.002080      0.003857
      0.01609      5.53618      3.45986        -0.000887     -0.002119     -0.003763
      0.01018      5.53172     10.33054         0.001256     -0.001000      0.000646
      0.02577      5.56448     17.26057        -0.000490      0.000368      0.008409
      3.66623      0.24737      1.72814        -0.002502     -0.000387     -0.002929
      3.67881      0.24957      8.63916        -0.000730     -0.000162     -0.003866
      3.66308      0.25040     15.55488         0.002191     -0.001504      0.000188
      1.11443      8.02206      5.17971        -0.001516      0.001531     -0.000203
      1.09866      8.02286     12.09539         0.001000      0.000641      0.004279
      1.11141      8.02507     19.00634         0.002589      0.001297      0.003274
      7.50820      3.04189      1.73470         0.000794     -0.001849      0.004423
      7.50038      3.05780      8.64810        -0.000633     -0.001046      0.002307
      7.49862      3.06379     15.55482        -0.003979     -0.000417     -0.003431
     -2.72102      5.20861      5.17971         0.004333      0.000476      0.002591
     -2.72289      5.21465     12.08647         0.000403      0.001408     -0.002429
     -2.73065      5.23061     18.99987        -0.000205      0.001738     -0.003856
      3.16082      4.97278      1.70909         0.001782      0.001982     -0.000055
      3.15471      4.97146      8.63252         0.001290      0.000028     -0.000009
      3.15264      4.95278     15.53142         0.000834     -0.003916     -0.004505
      1.62488      3.31960      5.20310         0.000180      0.003106      0.004422
      1.62273      3.30098     12.10206        -0.000702      0.000070      0.000195
      1.61677      3.29964     19.02550        -0.001492     -0.001433     -0.000953
      0.05514      0.00730      3.95843        -0.001064     -0.000709      0.000663
     -4.78566      8.27080     13.44666        -0.002804     -0.000786     -0.000375
      9.10329     -0.03748     20.02300        -0.002754      0.000170      0.000332
      0.44852      0.03732      0.71089         0.002663     -0.000161     -0.000257
      0.01086      0.00166      7.28802         0.002799      0.000757     -0.000116
     -4.82990      8.26509     16.77620         0.001127      0.000720     -0.000738
 -----------------------------------------------------------------------------------
    total drift:                                0.000898     -0.000694     -0.001050


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -934.63283425 eV

  energy  without entropy=     -934.63283425  energy(sigma->0) =     -934.63283425
 
 d Force = 0.1063558E-03[ 0.368E-04, 0.176E-03]  d Energy = 0.1112145E-03-0.486E-05
 d Force = 0.1370369E+00[ 0.137E+00, 0.137E+00]  d Ewald  = 0.1370367E+00 0.214E-06


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.04: real time    0.04


--------------------------------------------------------------------------------------------------------


 stress matrix after NEB project (eV)
    -46.94146      0.51885     -0.14102
      0.51885    -43.93286     -0.21017
     -0.14102     -0.21017    -45.79899
  FORCES: max atom, RMS     0.008432    0.003958
  FORCE total and by dimension    0.045478    0.008409
  Stress total and by dimension   78.941820   46.941462
 Conjugate gradient step on ions:
 trial-energy change:   -0.000111  1 .order   -0.000106   -0.000176   -0.000037
  (g-gl).g = 0.139E-03      g.g   = 0.147E-03  gl.gl    = 0.136E-03
 g(Force)  = 0.147E-03   g(Stress)= 0.000E+00 ortho     = 0.550E-05
 gamma     =   1.02407
 trial     =   1.15317
 opt step  =   1.39614  (harmonic =   1.45776) maximal distance =0.00118633
 next E    =  -934.632838   (d E  =  -0.00012)


--------------------------------------------------------------------------------------------------------


  
 reached required accuracy - stopping structural energy minimisation
     LOOP+:  cpu time   10.30: real time   10.35
    4ORBIT:  cpu time    0.00: real time    0.00

 total amount of memory used by VASP on root node    67339. kBytes
========================================================================

   base      :      30000. kBytes
   nonlr-proj:      24814. 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):     1239.297
                            User time (sec):     1229.353
                          System time (sec):        9.945
                         Elapsed time (sec):     1246.735
  
                   Maximum memory used (kb):       96672.
                   Average memory used (kb):           0.
  
                          Minor page faults:       216585
                          Major page faults:            1
                 Voluntary context switches:        13620
